#METABOLOMICS WORKBENCH sbhattacharya_20240209_071652 DATATRACK_ID:4635 STUDY_ID:ST003278 ANALYSIS_ID:AN005369 PROJECT_ID:PR002032
VERSION 1
CREATED_ON June 21, 2024, 12:12 pm
#PROJECT
PR:PROJECT_TITLE Metabolomic Analysis of Axon Regeneration in Xenopus laevis
PR:PROJECT_SUMMARY CNS injuries of the anuran amphibian, Xenopus laevis, are uniquely befitted for
PR:PROJECT_SUMMARY studying the molecular compositions of neuronal regeneration of retinal ganglion
PR:PROJECT_SUMMARY cells (RGC) due to a functional recovery of optic axons disparate to adult
PR:PROJECT_SUMMARY mammalian analogues. RGCs and their optic nerve axons undergo irreversible
PR:PROJECT_SUMMARY neurodegeneration in glaucoma and associated optic neuropathies, resulting in
PR:PROJECT_SUMMARY blindness in mammals. Conversely, Xenopus demonstrates RGC lifetime-spanning
PR:PROJECT_SUMMARY regenerative capabilities after optic nerve crush, inciting opportunities to
PR:PROJECT_SUMMARY compare de novo regeneration and develop efficient pharmaceutical approaches for
PR:PROJECT_SUMMARY vision restoration. Studies revealing metabolome alterations during optic nerve
PR:PROJECT_SUMMARY regeneration are sparse and could serve as a solid foundation for these
PR:PROJECT_SUMMARY underlying molecular changes. We profile the metabolite changes in the optic
PR:PROJECT_SUMMARY tissues of a transgenic line of 1 year old Xenopus laevis Tg(islet2b:gfp) frogs
PR:PROJECT_SUMMARY that either had a monocular surgery of either a left optic crush injury (crush)
PR:PROJECT_SUMMARY or sham surgery (sham). The matching controls of uninjured right optic nerves
PR:PROJECT_SUMMARY were also collected (control). Tg(islet2b:gfp) frogs were allowed to recover for
PR:PROJECT_SUMMARY 12 and 27 days post optic nerve crush. Following euthanasia, the tissues were
PR:PROJECT_SUMMARY collected for metabolomic analysis. Samples were pooled for each category
PR:PROJECT_SUMMARY (crush, sham, and control) at n =3 to obtain sufficient metabolite
PR:PROJECT_SUMMARY concentrations for analysis. Metabolites were extracted using a Precellys
PR:PROJECT_SUMMARY Homogenizer and a serial extraction method: (1) 1:1 Methanol/Water and (2) 8:1:1
PR:PROJECT_SUMMARY Acetonitrile/Methanol/Acetone. Metabolites were analyzed by untargeted liquid
PR:PROJECT_SUMMARY chromatography-mass spectrometry (LC MS-MS) profiling using a Q-Exactive
PR:PROJECT_SUMMARY Orbitrap instrument coupled with Vanquish Horizon Binary UHPLC LC-MS system.
PR:PROJECT_SUMMARY Metabolites were identified and quantified using Compound Discoverer 3.3 and
PR:PROJECT_SUMMARY isotopic internal metabolites standards.
PR:INSTITUTE University of Miami
PR:DEPARTMENT McKnight - Ophthalmology
PR:LABORATORY Bhattacharya Lab
PR:LAST_NAME Bhattacharya
PR:FIRST_NAME Sanjoy
PR:ADDRESS 1638 NW 10th Avenue, Room 706-A, Miami, FL 33136
PR:EMAIL sbhattacharya@med.miami.edu
PR:PHONE 3054824103
#STUDY
ST:STUDY_TITLE Metabolomic analysis of Axon Regeneration in Xenopus laevis Retina
ST:STUDY_SUMMARY We profile the metabolite changes in the retina of a transgenic line of 1 year
ST:STUDY_SUMMARY old Xenopus laevis Tg(islet2b:gfp) frogs that either had a monocular surgery of
ST:STUDY_SUMMARY either a left optic crush injury (crush) or sham surgery (sham). The matching
ST:STUDY_SUMMARY controls of uninjured right optic nerves were also collected (control).
ST:STUDY_SUMMARY Tg(islet2b:gfp) frogs were allowed to recover for 12 and 27 days post optic
ST:STUDY_SUMMARY nerve crush. Following euthanasia, the tissues were collected for metabolomic
ST:STUDY_SUMMARY analysis. Samples were pooled for each category (crush, sham, and control) at n
ST:STUDY_SUMMARY =3 to obtain sufficient metabolite concentrations for analysis. Metabolites were
ST:STUDY_SUMMARY extracted using a Precellys Homogenizer and a serial extraction method: (1) 1:1
ST:STUDY_SUMMARY Methanol/Water and (2) 8:1:1 Acetonitrile/Methanol/Acetone. Metabolites were
ST:STUDY_SUMMARY analyzed by untargeted liquid chromatography-mass spectrometry (LC MS-MS)
ST:STUDY_SUMMARY profiling using a Q-Exactive Orbitrap instrument coupled with Vanquish Horizon
ST:STUDY_SUMMARY Binary UHPLC LC-MS system. Metabolites were identified and quantified using
ST:STUDY_SUMMARY Compound Discoverer 3.3 and isotopic internal metabolites standards.
ST:INSTITUTE University of Miami
ST:DEPARTMENT McKnight - Ophthalmology
ST:LABORATORY Bhattacharya Lab
ST:LAST_NAME Bhattacharya
ST:FIRST_NAME Sanjoy
ST:ADDRESS 1638 NW 10th Avenue, Room 706-A, Miami, FL 33136
ST:EMAIL sbhattacharya@med.miami.edu
ST:PHONE 3054824103
#SUBJECT
SU:SUBJECT_TYPE Amphibian
SU:SUBJECT_SPECIES Xenopus laevis
SU:TAXONOMY_ID 8355
SU:GENDER Not applicable
#SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS - CTL_12dpi_Ret1_POS1 Sample source:Retina | Treatment:Control RAW_FILE_NAME=CTL_12dpi_Ret1_POS1.raw
SUBJECT_SAMPLE_FACTORS - CTL_12dpi_Ret1_POS2 Sample source:Retina | Treatment:Control RAW_FILE_NAME=CTL_12dpi_Ret1_POS2.raw
SUBJECT_SAMPLE_FACTORS - CTL_12dpi_Ret1_POS3 Sample source:Retina | Treatment:Control RAW_FILE_NAME=CTL_12dpi_Ret1_POS3.raw
SUBJECT_SAMPLE_FACTORS - CTL_12dpi_Ret1_NEG1 Sample source:Retina | Treatment:Control RAW_FILE_NAME=CTL_12dpi_Ret1_NEG1.raw
SUBJECT_SAMPLE_FACTORS - CTL_12dpi_Ret1_NEG2 Sample source:Retina | Treatment:Control RAW_FILE_NAME=CTL_12dpi_Ret1_NEG2.raw
SUBJECT_SAMPLE_FACTORS - CTL_12dpi_Ret1_NEG3 Sample source:Retina | Treatment:Control RAW_FILE_NAME=CTL_12dpi_Ret1_NEG3.raw
SUBJECT_SAMPLE_FACTORS - CTL_12dpi_Ret2_POS1 Sample source:Retina | Treatment:Control RAW_FILE_NAME=CTL_12dpi_Ret2_POS1.raw
SUBJECT_SAMPLE_FACTORS - CTL_12dpi_Ret2_POS2 Sample source:Retina | Treatment:Control RAW_FILE_NAME=CTL_12dpi_Ret2_POS2.raw
SUBJECT_SAMPLE_FACTORS - CTL_12dpi_Ret2_POS3 Sample source:Retina | Treatment:Control RAW_FILE_NAME=CTL_12dpi_Ret2_POS3.raw
SUBJECT_SAMPLE_FACTORS - CTL_12dpi_Ret2_NEG1 Sample source:Retina | Treatment:Control RAW_FILE_NAME=CTL_12dpi_Ret2_NEG1.raw
SUBJECT_SAMPLE_FACTORS - CTL_12dpi_Ret2_NEG2 Sample source:Retina | Treatment:Control RAW_FILE_NAME=CTL_12dpi_Ret2_NEG2.raw
SUBJECT_SAMPLE_FACTORS - CTL_12dpi_Ret2_NEG3 Sample source:Retina | Treatment:Control RAW_FILE_NAME=CTL_12dpi_Ret2_NEG3.raw
SUBJECT_SAMPLE_FACTORS - CTL_27dpi_Ret1_POS1 Sample source:Retina | Treatment:Control RAW_FILE_NAME=CTL_27dpi_Ret1_POS1.raw
SUBJECT_SAMPLE_FACTORS - CTL_27dpi_Ret1_POS2 Sample source:Retina | Treatment:Control RAW_FILE_NAME=CTL_27dpi_Ret1_POS2.raw
SUBJECT_SAMPLE_FACTORS - CTL_27dpi_Ret1_POS3 Sample source:Retina | Treatment:Control RAW_FILE_NAME=CTL_27dpi_Ret1_POS3.raw
SUBJECT_SAMPLE_FACTORS - CTL_27dpi_Ret1_NEG1 Sample source:Retina | Treatment:Control RAW_FILE_NAME=CTL_27dpi_Ret1_NEG1.raw
SUBJECT_SAMPLE_FACTORS - CTL_27dpi_Ret1_NEG2 Sample source:Retina | Treatment:Control RAW_FILE_NAME=CTL_27dpi_Ret1_NEG2.raw
SUBJECT_SAMPLE_FACTORS - CTL_27dpi_Ret1_NEG3 Sample source:Retina | Treatment:Control RAW_FILE_NAME=CTL_27dpi_Ret1_NEG3.raw
SUBJECT_SAMPLE_FACTORS - CTL_27dpi_Ret2_POS1 Sample source:Retina | Treatment:Control RAW_FILE_NAME=CTL_27dpi_Ret2_POS1.raw
SUBJECT_SAMPLE_FACTORS - CTL_27dpi_Ret2_POS2 Sample source:Retina | Treatment:Control RAW_FILE_NAME=CTL_27dpi_Ret2_POS2.raw
SUBJECT_SAMPLE_FACTORS - CTL_27dpi_Ret2_POS3 Sample source:Retina | Treatment:Control RAW_FILE_NAME=CTL_27dpi_Ret2_POS3.raw
SUBJECT_SAMPLE_FACTORS - CTL_27dpi_Ret2_NEG1 Sample source:Retina | Treatment:Control RAW_FILE_NAME=CTL_27dpi_Ret2_NEG1.raw
SUBJECT_SAMPLE_FACTORS - CTL_27dpi_Ret2_NEG2 Sample source:Retina | Treatment:Control RAW_FILE_NAME=CTL_27dpi_Ret2_NEG2.raw
SUBJECT_SAMPLE_FACTORS - CTL_27dpi_Ret2_NEG3 Sample source:Retina | Treatment:Control RAW_FILE_NAME=CTL_27dpi_Ret2_NEG3.raw
SUBJECT_SAMPLE_FACTORS - CTL_27dpi_Ret3_POS1 Sample source:Retina | Treatment:Control RAW_FILE_NAME=CTL_27dpi_Ret3_POS1.raw
SUBJECT_SAMPLE_FACTORS - CTL_27dpi_Ret3_POS2 Sample source:Retina | Treatment:Control RAW_FILE_NAME=CTL_27dpi_Ret3_POS2.raw
SUBJECT_SAMPLE_FACTORS - CTL_27dpi_Ret3_POS3 Sample source:Retina | Treatment:Control RAW_FILE_NAME=CTL_27dpi_Ret3_POS3.raw
SUBJECT_SAMPLE_FACTORS - CTL_27dpi_Ret3_NEG1 Sample source:Retina | Treatment:Control RAW_FILE_NAME=CTL_27dpi_Ret3_NEG1.raw
SUBJECT_SAMPLE_FACTORS - CTL_27dpi_Ret3_NEG2 Sample source:Retina | Treatment:Control RAW_FILE_NAME=CTL_27dpi_Ret3_NEG2.raw
SUBJECT_SAMPLE_FACTORS - CTL_27dpi_Ret3_NEG3 Sample source:Retina | Treatment:Control RAW_FILE_NAME=CTL_27dpi_Ret3_NEG3.raw
SUBJECT_SAMPLE_FACTORS - CX_12dpi_Ret1_POS1 Sample source:Retina | Treatment:Crush RAW_FILE_NAME=CX_12dpi_Ret1_POS1.raw
SUBJECT_SAMPLE_FACTORS - CX_12dpi_Ret1_POS2 Sample source:Retina | Treatment:Crush RAW_FILE_NAME=CX_12dpi_Ret1_POS2.raw
SUBJECT_SAMPLE_FACTORS - CX_12dpi_Ret1_POS3 Sample source:Retina | Treatment:Crush RAW_FILE_NAME=CX_12dpi_Ret1_POS3.raw
SUBJECT_SAMPLE_FACTORS - CX_12dpi_Ret1_NEG1 Sample source:Retina | Treatment:Crush RAW_FILE_NAME=CX_12dpi_Ret1_NEG1.raw
SUBJECT_SAMPLE_FACTORS - CX_12dpi_Ret1_NEG2 Sample source:Retina | Treatment:Crush RAW_FILE_NAME=CX_12dpi_Ret1_NEG2.raw
SUBJECT_SAMPLE_FACTORS - CX_12dpi_Ret1_NEG3 Sample source:Retina | Treatment:Crush RAW_FILE_NAME=CX_12dpi_Ret1_NEG3.raw
SUBJECT_SAMPLE_FACTORS - CX_12dpi_Ret2_POS1 Sample source:Retina | Treatment:Crush RAW_FILE_NAME=CX_12dpi_Ret2_POS1.raw
SUBJECT_SAMPLE_FACTORS - CX_12dpi_Ret2_POS2 Sample source:Retina | Treatment:Crush RAW_FILE_NAME=CX_12dpi_Ret2_POS2.raw
SUBJECT_SAMPLE_FACTORS - CX_12dpi_Ret2_POS3 Sample source:Retina | Treatment:Crush RAW_FILE_NAME=CX_12dpi_Ret2_POS3.raw
SUBJECT_SAMPLE_FACTORS - CX_12dpi_Ret2_NEG1 Sample source:Retina | Treatment:Crush RAW_FILE_NAME=CX_12dpi_Ret2_NEG1.raw
SUBJECT_SAMPLE_FACTORS - CX_12dpi_Ret2_NEG2 Sample source:Retina | Treatment:Crush RAW_FILE_NAME=CX_12dpi_Ret2_NEG2.raw
SUBJECT_SAMPLE_FACTORS - CX_12dpi_Ret2_NEG3 Sample source:Retina | Treatment:Crush RAW_FILE_NAME=CX_12dpi_Ret2_NEG3.raw
SUBJECT_SAMPLE_FACTORS - CX_27dpi_Ret1_POS1 Sample source:Retina | Treatment:Crush RAW_FILE_NAME=CX_27dpi_Ret1_POS1.raw
SUBJECT_SAMPLE_FACTORS - CX_27dpi_Ret1_POS2 Sample source:Retina | Treatment:Crush RAW_FILE_NAME=CX_27dpi_Ret1_POS2.raw
SUBJECT_SAMPLE_FACTORS - CX_27dpi_Ret1_POS3 Sample source:Retina | Treatment:Crush RAW_FILE_NAME=CX_27dpi_Ret1_POS3.raw
SUBJECT_SAMPLE_FACTORS - CX_27dpi_Ret1_NEG1 Sample source:Retina | Treatment:Crush RAW_FILE_NAME=CX_27dpi_Ret1_NEG1.raw
SUBJECT_SAMPLE_FACTORS - CX_27dpi_Ret1_NEG2 Sample source:Retina | Treatment:Crush RAW_FILE_NAME=CX_27dpi_Ret1_NEG2.raw
SUBJECT_SAMPLE_FACTORS - CX_27dpi_Ret1_NEG3 Sample source:Retina | Treatment:Crush RAW_FILE_NAME=CX_27dpi_Ret1_NEG3.raw
SUBJECT_SAMPLE_FACTORS - CX_27dpi_Ret2_POS1 Sample source:Retina | Treatment:Crush RAW_FILE_NAME=CX_27dpi_Ret2_POS1.raw
SUBJECT_SAMPLE_FACTORS - CX_27dpi_Ret2_POS2 Sample source:Retina | Treatment:Crush RAW_FILE_NAME=CX_27dpi_Ret2_POS2.raw
SUBJECT_SAMPLE_FACTORS - CX_27dpi_Ret2_POS3 Sample source:Retina | Treatment:Crush RAW_FILE_NAME=CX_27dpi_Ret2_POS3.raw
SUBJECT_SAMPLE_FACTORS - CX_27dpi_Ret2_NEG1 Sample source:Retina | Treatment:Crush RAW_FILE_NAME=CX_27dpi_Ret2_NEG1.raw
SUBJECT_SAMPLE_FACTORS - CX_27dpi_Ret2_NEG2 Sample source:Retina | Treatment:Crush RAW_FILE_NAME=CX_27dpi_Ret2_NEG2.raw
SUBJECT_SAMPLE_FACTORS - CX_27dpi_Ret2_NEG3 Sample source:Retina | Treatment:Crush RAW_FILE_NAME=CX_27dpi_Ret2_NEG3.raw
SUBJECT_SAMPLE_FACTORS - CX_27dpi_Ret3_POS1 Sample source:Retina | Treatment:Crush RAW_FILE_NAME=CX_27dpi_Ret3_POS1.raw
SUBJECT_SAMPLE_FACTORS - CX_27dpi_Ret3_POS2 Sample source:Retina | Treatment:Crush RAW_FILE_NAME=CX_27dpi_Ret3_POS2.raw
SUBJECT_SAMPLE_FACTORS - CX_27dpi_Ret3_POS3 Sample source:Retina | Treatment:Crush RAW_FILE_NAME=CX_27dpi_Ret3_POS3.raw
SUBJECT_SAMPLE_FACTORS - CX_27dpi_Ret3_NEG1 Sample source:Retina | Treatment:Crush RAW_FILE_NAME=CX_27dpi_Ret3_NEG1.raw
SUBJECT_SAMPLE_FACTORS - CX_27dpi_Ret3_NEG2 Sample source:Retina | Treatment:Crush RAW_FILE_NAME=CX_27dpi_Ret3_NEG2.raw
SUBJECT_SAMPLE_FACTORS - CX_27dpi_Ret3_NEG3 Sample source:Retina | Treatment:Crush RAW_FILE_NAME=CX_27dpi_Ret3_NEG3.raw
SUBJECT_SAMPLE_FACTORS - Left_Ret_SHAM1_POS1 Sample source:Retina | Treatment:Sham RAW_FILE_NAME=Left_Ret_SHAM1_POS1.raw
SUBJECT_SAMPLE_FACTORS - Left_Ret_SHAM1_POS2 Sample source:Retina | Treatment:Sham RAW_FILE_NAME=Left_Ret_SHAM1_POS2.raw
SUBJECT_SAMPLE_FACTORS - Left_Ret_SHAM1_POS3 Sample source:Retina | Treatment:Sham RAW_FILE_NAME=Left_Ret_SHAM1_POS3.raw
SUBJECT_SAMPLE_FACTORS - Left_Ret_SHAM1_NEG1 Sample source:Retina | Treatment:Sham RAW_FILE_NAME=Left_Ret_SHAM1_NEG1.raw
SUBJECT_SAMPLE_FACTORS - Left_Ret_SHAM1_NEG2 Sample source:Retina | Treatment:Sham RAW_FILE_NAME=Left_Ret_SHAM1_NEG2.raw
SUBJECT_SAMPLE_FACTORS - Left_Ret_SHAM1_NEG3 Sample source:Retina | Treatment:Sham RAW_FILE_NAME=Left_Ret_SHAM1_NEG3.raw
SUBJECT_SAMPLE_FACTORS - Left_Ret_SHAM2_POS1 Sample source:Retina | Treatment:Sham RAW_FILE_NAME=Left_Ret_SHAM2_POS1.raw
SUBJECT_SAMPLE_FACTORS - Left_Ret_SHAM2_POS2 Sample source:Retina | Treatment:Sham RAW_FILE_NAME=Left_Ret_SHAM2_POS2.raw
SUBJECT_SAMPLE_FACTORS - Left_Ret_SHAM2_POS3 Sample source:Retina | Treatment:Sham RAW_FILE_NAME=Left_Ret_SHAM2_POS3.raw
SUBJECT_SAMPLE_FACTORS - Left_Ret_SHAM2_NEG1 Sample source:Retina | Treatment:Sham RAW_FILE_NAME=Left_Ret_SHAM2_NEG1.raw
SUBJECT_SAMPLE_FACTORS - Left_Ret_SHAM2_NEG2 Sample source:Retina | Treatment:Sham RAW_FILE_NAME=Left_Ret_SHAM2_NEG2.raw
SUBJECT_SAMPLE_FACTORS - Left_Ret_SHAM2_NEG3 Sample source:Retina | Treatment:Sham RAW_FILE_NAME=Left_Ret_SHAM2_NEG3.raw
SUBJECT_SAMPLE_FACTORS - Pooled_QC1_MS1_Ret_POS1 Sample source:Retina | Treatment:QC RAW_FILE_NAME=Pooled_QC1_MS1_Ret_POS1.raw
SUBJECT_SAMPLE_FACTORS - Pooled_QC1_MS1_Ret_POS2 Sample source:Retina | Treatment:QC RAW_FILE_NAME=Pooled_QC1_MS1_Ret_POS2.raw
SUBJECT_SAMPLE_FACTORS - Pooled_QC1_MS1_Ret_NEG1 Sample source:Retina | Treatment:QC RAW_FILE_NAME=Pooled_QC1_MS1_Ret_NEG1.raw
SUBJECT_SAMPLE_FACTORS - Pooled_QC1_MS1_Ret_NEG2 Sample source:Retina | Treatment:QC RAW_FILE_NAME=Pooled_QC1_MS1_Ret_NEG2.raw
SUBJECT_SAMPLE_FACTORS - Pooled_QC2_MS1_Ret_POS1 Sample source:Retina | Treatment:QC RAW_FILE_NAME=Pooled_QC2_MS1_Ret_POS1.raw
SUBJECT_SAMPLE_FACTORS - Pooled_QC2_MS1_Ret_POS2 Sample source:Retina | Treatment:QC RAW_FILE_NAME=Pooled_QC2_MS1_Ret_POS2.raw
SUBJECT_SAMPLE_FACTORS - Pooled_QC2_MS1_Ret_NEG1 Sample source:Retina | Treatment:QC RAW_FILE_NAME=Pooled_QC2_MS1_Ret_NEG1.raw
SUBJECT_SAMPLE_FACTORS - Pooled_QC2_MS1_Ret_NEG2 Sample source:Retina | Treatment:QC RAW_FILE_NAME=Pooled_QC2_MS1_Ret_NEG2.raw
SUBJECT_SAMPLE_FACTORS - Right_Ret_SHAM1_POS1 Sample source:Retina | Treatment:Sham RAW_FILE_NAME=Right_Ret_SHAM1_POS1.raw
SUBJECT_SAMPLE_FACTORS - Right_Ret_SHAM1_POS2 Sample source:Retina | Treatment:Sham RAW_FILE_NAME=Right_Ret_SHAM1_POS2.raw
SUBJECT_SAMPLE_FACTORS - Right_Ret_SHAM1_POS3 Sample source:Retina | Treatment:Sham RAW_FILE_NAME=Right_Ret_SHAM1_POS3.raw
SUBJECT_SAMPLE_FACTORS - Right_Ret_SHAM1_NEG1 Sample source:Retina | Treatment:Sham RAW_FILE_NAME=Right_Ret_SHAM1_NEG1.raw
SUBJECT_SAMPLE_FACTORS - Right_Ret_SHAM1_NEG2 Sample source:Retina | Treatment:Sham RAW_FILE_NAME=Right_Ret_SHAM1_NEG2.raw
SUBJECT_SAMPLE_FACTORS - Right_Ret_SHAM1_NEG3 Sample source:Retina | Treatment:Sham RAW_FILE_NAME=Right_Ret_SHAM1_NEG3.raw
SUBJECT_SAMPLE_FACTORS - Right_Ret_SHAM2_POS1 Sample source:Retina | Treatment:Sham RAW_FILE_NAME=Right_Ret_SHAM2_POS1.raw
SUBJECT_SAMPLE_FACTORS - Right_Ret_SHAM2_POS2 Sample source:Retina | Treatment:Sham RAW_FILE_NAME=Right_Ret_SHAM2_POS2.raw
SUBJECT_SAMPLE_FACTORS - Right_Ret_SHAM2_POS3 Sample source:Retina | Treatment:Sham RAW_FILE_NAME=Right_Ret_SHAM2_POS3.raw
SUBJECT_SAMPLE_FACTORS - Right_Ret_SHAM2_NEG1 Sample source:Retina | Treatment:Sham RAW_FILE_NAME=Right_Ret_SHAM2_NEG1.raw
SUBJECT_SAMPLE_FACTORS - Right_Ret_SHAM2_NEG2 Sample source:Retina | Treatment:Sham RAW_FILE_NAME=Right_Ret_SHAM2_NEG2.raw
SUBJECT_SAMPLE_FACTORS - Right_Ret_SHAM2_NEG3 Sample source:Retina | Treatment:Sham RAW_FILE_NAME=Right_Ret_SHAM2_NEG3.raw
SUBJECT_SAMPLE_FACTORS - Blank_POS1 Sample source:NA | Treatment:Extraction Blank RAW_FILE_NAME=Blank_POS1.raw
SUBJECT_SAMPLE_FACTORS - Blank_POS2 Sample source:NA | Treatment:Extraction Blank RAW_FILE_NAME=Blank_POS2.raw
SUBJECT_SAMPLE_FACTORS - Blank_POS3 Sample source:NA | Treatment:Extraction Blank RAW_FILE_NAME=Blank_POS3.raw
SUBJECT_SAMPLE_FACTORS - Blank_NEG1 Sample source:NA | Treatment:Extraction Blank RAW_FILE_NAME=Blank_NEG1.raw
SUBJECT_SAMPLE_FACTORS - Blank_NEG2 Sample source:NA | Treatment:Extraction Blank RAW_FILE_NAME=Blank_NEG2.raw
SUBJECT_SAMPLE_FACTORS - Blank_NEG3 Sample source:NA | Treatment:Extraction Blank RAW_FILE_NAME=Blank_NEG3.raw
#COLLECTION
CO:COLLECTION_SUMMARY The tissue was removed via dissection from the optic nerve head to the optic
CO:COLLECTION_SUMMARY chiasm. The retinas were collected at 12- and 27-days post crush and separated
CO:COLLECTION_SUMMARY into biological samples. Due to the small tissue and metabolomics resolution
CO:COLLECTION_SUMMARY constraints, tissues were pooled to generate higher signal intensities. A total
CO:COLLECTION_SUMMARY of 3 retinas were pooled into one tube.
CO:SAMPLE_TYPE Eye tissue
#TREATMENT
TR:TREATMENT_SUMMARY Optic nerves from each transgenic Tg(Islet2b:EGFP-RPL10a) Xenopus laevis frogs,
TR:TREATMENT_SUMMARY 3.5 - 5.0 cm in length, underwent monocular surgery of either a left optic crush
TR:TREATMENT_SUMMARY injury (crush) or sham surgery (sham). The matching controls of uninjured right
TR:TREATMENT_SUMMARY optic nerves were also collected (control). Operated individuals were
TR:TREATMENT_SUMMARY anesthetized with 0.05% ethyl 3-aminobenzoate methanesulfonate (Sigma, USA).
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY Retina remained on dry ice to prevent metabolite degradation while the
SP:SAMPLEPREP_SUMMARY metabolite extraction was conducted. Tissues were transferred to 0.5mL Soft
SP:SAMPLEPREP_SUMMARY Tissue Lysing Kit Precellys tubes containing beads. Then, 84 µL of chilled 1:1
SP:SAMPLEPREP_SUMMARY MeOH/H2O were added to Precellys tube. Pre-extraction internal standards were
SP:SAMPLEPREP_SUMMARY added to the tubes: 5µl of 1mg/ml Caffeine 13C6, 5µl of 1mg/ml D-Glucose 13C6,
SP:SAMPLEPREP_SUMMARY 5µl of 1mg/ml Oleic Acid 13C5, and 1µl of 5mg/mL Isoleucine 13C6 to each
SP:SAMPLEPREP_SUMMARY sample. Tissues were homogenized using Precellys 24 Touch. Cycle parameters: 2
SP:SAMPLEPREP_SUMMARY cycles: 30 seconds homogenization at 4500 rpm, 10 seconds rest. Homogenate was
SP:SAMPLEPREP_SUMMARY transferred to a microcentrifuge tube and centrifuged at 18000xrcf for 20 min at
SP:SAMPLEPREP_SUMMARY 4°C. Then, collect supernatant and transfer pellet to Precellys Lysing Kit
SP:SAMPLEPREP_SUMMARY tube. Add 84uL of 8:1:1 Acetonitrile/Methanol/Acetone to pellet and add the rest
SP:SAMPLEPREP_SUMMARY of the pre-extraction internal standards: 5µl of 1mg/ml Caffeine 13C6, 5µl of
SP:SAMPLEPREP_SUMMARY 1mg/ml D-Glucose 13C6, 5µl of 1mg/ml Oleic Acid 13C5, 1µl of 5mg/mL Isoleucine
SP:SAMPLEPREP_SUMMARY 13C6. Final pre-extraction internal standards concentrations are 50μg/mL.
SP:SAMPLEPREP_SUMMARY Homogenization cycles were repeating using Precellys 24 Touch. Centrifuge as
SP:SAMPLEPREP_SUMMARY before and add second supernatant to first round of collected supernatant.
SP:SAMPLEPREP_SUMMARY Centrifuge at 1800xrcf for 20 min once more to remove any remaining tissue
SP:SAMPLEPREP_SUMMARY debris. Collect supernatant and dry supernatant in Speedvac. Two extraction
SP:SAMPLEPREP_SUMMARY blanks were prepared in the same manner as the biological samples. Dried samples
SP:SAMPLEPREP_SUMMARY were reconstituted immediately in 0.1% formic acid in 44.75µL of HPLC-MS grade
SP:SAMPLEPREP_SUMMARY water. Post-extraction internal standards were added: 25 µl of 5mg/ml
SP:SAMPLEPREP_SUMMARY Phenylalanine 13C6, 2.5 µl of .5mg/ml Uracil 13C 15N2, 1.25 µl of 1mg/ml
SP:SAMPLEPREP_SUMMARY Arginine 13C6, 1.25 µl of 1mg/ml Serine 13C3 to each sample.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY Positive ion mode
CH:CHROMATOGRAPHY_TYPE HILIC
CH:INSTRUMENT_NAME Thermo Vanquish
CH:COLUMN_NAME Thermo Accucore Amide HILIC (150 x 2.1mm, 2.6um)
CH:SOLVENT_A 95% acetonitrile/5% water; 10mM Ammonium Formate; 0.1% formic acid
CH:SOLVENT_B 50% acetonitrile/50% water; 10mM Ammonium Formate; 0.1% formic acid
CH:FLOW_GRADIENT The gradient began at 1.0% B for 1 min, then shifted to 95.0% B for 9 minutes,
CH:FLOW_GRADIENT then stayed at 95.0% B for 1 min before ramping down quickly to 1.0% B and held
CH:FLOW_GRADIENT for 5 minutes.
CH:FLOW_RATE 0.5 ml/min
CH:COLUMN_TEMPERATURE 35 C
#ANALYSIS
AN:ANALYSIS_TYPE MS
#MS
MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE Orbitrap
MS:MS_TYPE ESI
MS:ION_MODE POSITIVE
MS:MS_COMMENTS The samples were run using a Q ExactiveTM mass spectrometer coupled to a heated
MS:MS_COMMENTS electrospray ionization (HESI) source. The spray voltage was set to 3.50 kV,
MS:MS_COMMENTS capillary temperature to 350°C, sheath gas to 55, aux gas to 14, sweep gas to
MS:MS_COMMENTS 4, and S-Lens RF Level to 30.0. The mass range was set to 67 – 1000 m/z,
MS:MS_COMMENTS resolution 140,000 for full scan and 35,000 for ddMS2. AGC target was set to 1e6
MS:MS_COMMENTS for full scan and 2e5 for ddMS2. The max injection time (IT) was 100 seconds for
MS:MS_COMMENTS full scan mode and 50 seconds for ddMS2. The number of microscans was 2, and
MS:MS_COMMENTS normalized collision energy (NCE) was set to 20, 35, and 50. Samples were run in
MS:MS_COMMENTS both positive and negative ion mode separately. The parameters for negative mode
MS:MS_COMMENTS were the same except the spray voltage, which was set to 2.50 kV and capillary
MS:MS_COMMENTS temperature to 380°C. Metabolites were identified from their Thermo.RAW scans
MS:MS_COMMENTS using Compound DiscovererTM 3.3 software. Extraction blanks were used to
MS:MS_COMMENTS determine and correct for reagent effects, allow for the creation of exclusions
MS:MS_COMMENTS lists, mark background components, and filters the background components from
MS:MS_COMMENTS the results table in Compound DiscovererTM 3.3. Pooled QCs were used for initial
MS:MS_COMMENTS compound normalization and identification. All non-identified compounds were
MS:MS_COMMENTS removed.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS Peak area
MS_METABOLITE_DATA_START
Samples CTL_12dpi_Ret1_POS1 CTL_12dpi_Ret1_POS2 CTL_12dpi_Ret1_POS3 CTL_12dpi_Ret2_POS1 CTL_12dpi_Ret2_POS2 CTL_12dpi_Ret2_POS3 CTL_27dpi_Ret1_POS1 CTL_27dpi_Ret1_POS2 CTL_27dpi_Ret1_POS3 CTL_27dpi_Ret2_POS1 CTL_27dpi_Ret2_POS2 CTL_27dpi_Ret2_POS3 CTL_27dpi_Ret3_POS1 CTL_27dpi_Ret3_POS2 CTL_27dpi_Ret3_POS3 CX_12dpi_Ret1_POS1 CX_12dpi_Ret1_POS2 CX_12dpi_Ret1_POS3 CX_12dpi_Ret2_POS1 CX_12dpi_Ret2_POS2 CX_12dpi_Ret2_POS3 CX_27dpi_Ret1_POS1 CX_27dpi_Ret1_POS2 CX_27dpi_Ret1_POS3 CX_27dpi_Ret2_POS1 CX_27dpi_Ret2_POS2 CX_27dpi_Ret2_POS3 CX_27dpi_Ret3_POS1 CX_27dpi_Ret3_POS2 CX_27dpi_Ret3_POS3 Left_Ret_SHAM1_POS1 Left_Ret_SHAM1_POS2 Left_Ret_SHAM1_POS3 Left_Ret_SHAM2_POS1 Left_Ret_SHAM2_POS2 Left_Ret_SHAM2_POS3 Pooled_QC1_MS1_Ret_POS1 Pooled_QC1_MS1_Ret_POS2 Pooled_QC2_MS1_Ret_POS1 Pooled_QC2_MS1_Ret_POS2 Right_Ret_SHAM1_POS1 Right_Ret_SHAM1_POS2 Right_Ret_SHAM1_POS3 Right_Ret_SHAM2_POS1 Right_Ret_SHAM2_POS2 Right_Ret_SHAM2_POS3 Blank_POS1 Blank_POS2 Blank_POS3
Factors Sample source:Retina | Treatment:Control Sample source:Retina | Treatment:Control Sample source:Retina | Treatment:Control Sample source:Retina | Treatment:Control Sample source:Retina | Treatment:Control Sample source:Retina | Treatment:Control Sample source:Retina | Treatment:Control Sample source:Retina | Treatment:Control Sample source:Retina | Treatment:Control Sample source:Retina | Treatment:Control Sample source:Retina | Treatment:Control Sample source:Retina | Treatment:Control Sample source:Retina | Treatment:Control Sample source:Retina | Treatment:Control Sample source:Retina | Treatment:Control Sample source:Retina | Treatment:Crush Sample source:Retina | Treatment:Crush Sample source:Retina | Treatment:Crush Sample source:Retina | Treatment:Crush Sample source:Retina | Treatment:Crush Sample source:Retina | Treatment:Crush Sample source:Retina | Treatment:Crush Sample source:Retina | Treatment:Crush Sample source:Retina | Treatment:Crush Sample source:Retina | Treatment:Crush Sample source:Retina | Treatment:Crush Sample source:Retina | Treatment:Crush Sample source:Retina | Treatment:Crush Sample source:Retina | Treatment:Crush Sample source:Retina | Treatment:Crush Sample source:Retina | Treatment:Sham Sample source:Retina | Treatment:Sham Sample source:Retina | Treatment:Sham Sample source:Retina | Treatment:Sham Sample source:Retina | Treatment:Sham Sample source:Retina | Treatment:Sham Sample source:Retina | Treatment:QC Sample source:Retina | Treatment:QC Sample source:Retina | Treatment:QC Sample source:Retina | Treatment:QC Sample source:Retina | Treatment:Sham Sample source:Retina | Treatment:Sham Sample source:Retina | Treatment:Sham Sample source:Retina | Treatment:Sham Sample source:Retina | Treatment:Sham Sample source:Retina | Treatment:Sham Sample source:NA | Treatment:Extraction Blank Sample source:NA | Treatment:Extraction Blank Sample source:NA | Treatment:Extraction Blank
(-)-Lupinine 233720829.2 152142674.2 8477673.126 67675728.55 177504952.3 237170632 126441262.1 316311012 8284068.182 238866903.1 285636723.6 164830370.9 111911041.3 91268141.69 71169707.84 189125768.9 175960439.2 8884986.092 238956756.9 218364778.7 312656145.2 83062562.71 105896373 2344890.993 250752522.4 86924151.5 10031114.61 267423796.9 196903848.4 7255069.899 12379226.2 41215051.71 3740921.615 129760738.4 181423053.4 165041276.4 269991651.3 318118773.7 274653483.1 164808289.8 27591915.18 41900144.64 9317815.107 220393719.1 195165530.9 13698117.11 737639.6349 2167673.805 2719065.908
(+)-exo-5-Hydroxycamphor 139800.4632 235553.2809 902449.3371 184128.8841 403188.3609 722215.5376 1160674.618 231237.1626 195713.5444 80322.75439 689015.6501 243688.0047 547509.0867 420342.2673 746025.6039 321404.8679 3888774.189 111480.7155 317269.5631 80428.70966 349217.6902 765728.4276 915291.615 390848.4713 243345.3514 1727097.395 425168.4139 729875.474 240677.4174 884537.474 176743.8854 2027910.736 932544.0302 705324.0338 596193.2731 305118.2654 368185.8654 283481.448 295827.2487 270258.3396 287671.9571 872058.2074 349707.4921 402504.6327 280633.1916 1500855.698 694893.348 51316.05099 28045.92348
(+)-N-Methylconiine 619794.3829 725049.8419 851443.1133 828274.8921 751801.6337 976426.805 2886933.984 1697582.956 903136.8814 1959073.008 2882586.51 1632423.11 895057.9946 524742.0801 2231760.82 670767.2202 498583.573 657823.2696 894460.8009 761982.4123 1040784.786 7294104.823 1179462.733 1938216.715 1215369.662 2135615.274 1490189.171 492796.1918 2430019.214 1113759.753 1602412.694 926744.4182 2146783.2 9286896.54 957140.934 4199222.058 964429.134 2116803.203 973100.1434 749965.2423 1168985.706 1683096.838 1677338.342 862556.5366 1406941.063 1427425.934 547794.6075 360794.0035 260517.1389
(2,7-Dimethyloctahydro-1H-cyclopenta[c]pyridin-4-yl)methanol 814810.1628 931938.0524 440462.6471 593844.3161 363867.6243 175888.124 1473603.575 461457.6497 1110575.36 276147.5792 1771367.106 451270.0518 229029.2676 432151.2761 754545.167 353388.9784 363654.7453 222191.2569 285276.8888 639607.9997 419244.8809 10489006.94 736121.7822 345880.5985 1140923.51 862812.5562 2461800.036 302267.6263 1570731.725 1252557.798 1912665.821 1445393.436 1290674.195 245341.8031 1738134.065 291895.3838 543631.9673 407685.6389 357268.0502 128862.7139 799555.1963 709882.5165 1249925.869 247359.0205 263410.6156 252378.7331 291260.8332 94664.56775 87580.59121
(24R_24'R)-Fucosterolepoxide 27075153.43 25327461.92 679050.222 38478881.72 31372460.61 36747275.33 77333203.32 27496390.33 517523.4949 31501120.2 27474514.55 28632531.3 13180116.53 9623441.665 10325077.28 154058445 79517650.94 205727.4037 53025298 22637291.95 46030778.97 40572914.61 27115987.26 403692.7406 38828155.4 27237424.65 419729.6306 30638437.78 11314149.74 755158.9921 84814832.82 29000829.55 891185.1816 52690075.89 19512505.83 5176426.799 96840864.23 20215330.16 59810850.68 18294808.11 15781356.53 22553048.29 777326.5805 17642074.1 9171323.997 347837.5019 603138.9386 110903.592 48893.21375
(2E,4E,16Z)-1-(1-Piperidinyl)-2,4,16-icosatrien-1-one 36662251.14 33573000.29 16571562.27 29872894.19 49452748.1 24615940.58 45547692.29 50330658.89 41215184.11 19377428.66 22066580.22 23797400.01 16344131.49 22656134.24 32221994.97 18817998.15 14626772.89 13114954.29 23216044.28 48005225.84 27928441.03 28812386.01 53178080.31 29359715.64 78042681.69 47500860.74 28670886.24 17070720.52 40472909.73 16188877.7 21732237.93 98286570.69 34331116.16 40679734.61 49781423.17 22823485.21 22579832.96 17491009.97 19639085.43 36040120.68 75715687.22 52741044.86 28532077.71 4792164.917 18510102.47 13343592.32 1576918.838 4170339.567 4677591.845
(2E,4Z)-N-Isobutyl-2,4-decadienamide 13333.28993 23132.65691 12348.58697 7219.419251 28032.10038 20776.48823 35180.12876 49669.63119 131475.1619 2970.176091 6388.110376 74228.07657 24013.19203 13503.67228 33797.13227 3191.973627 63560.15295 27889.98038 43369.07981 6097.271809 31583.13133 23633.81004 10833.51443 20283.45994 13631.48723 16365.42268 192482.7306 89562.83933 28049.39616 50780.51846 194719.0784 5962.862667 64238.55037 95765.16423 22697.91184 6115.692939 9006.776936 49562.82473 4965.112715 7702.516674 9091.972038 10495.03731 24033.61578 1246.196429 53272.733 9931.094842 1991.371627 5864.681053 8787.960176
(2E,4Z,12E)-1-(1-Piperidinyl)-2,4,12-octadecatrien-1-one 49347356.21 30499134.29 56136363.15 8272363.656 28741373.87 51954396.35 52938641.99 102932157.8 93519858.38 50687515.13 48298761.4 62889998.04 45232601.98 58715697.4 13928154.02 42037341.3 20139225.29 8120697.368 67099445.36 57983796.65 63485314.61 12924900.74 85482955.25 10027991.6 225955081.1 9178556.515 22857125.65 13095977.67 106562376.8 15002533.16 22114911.72 212781165 67185878.34 30328872.01 52453345.58 6906845.237 69087903.65 9702893.092 17165578.04 13833573.98 151688213.3 70141941.54 39327567.81 12406182.95 43486901.01 29371234.6 685429.2586 14044862.57 15516306.05
(2E,6Z)-N-Cyclopropyl-2,6-nonadienamide 280963.2126 975099.6781 289890.911 1041125.352 1522920.89 2341784.439 3045911.367 425620.9956 944374.3934 7916892.631 4658768.239 9708061.492 609271.3531 515775.1982 836173.0003 1239698.378 2419244.699 341776.3399 453540.1288 553536.0051 642926.2406 515950.6356 507501.3429 1135542.669 3040144.94 1796313.284 487483.3244 259407.9118 531011.7766 524658.0311 293620.1241 241555.3903 312493.7928 14268834.8 2878115.729 10902495.39 2425779.545 2259485.962 1774300.348 3433371.94 1313676.884 1520779.849 192320.274 28391514.84 39777174.26 323167.267 393830.57 165505.9982 265167.5901
(2E,6Z)-N-Ethyl-2,6-nonadienamide 7154.399938 28552.53431 144723.2896 24239.39626 63243.37455 11277.45796 27049.24983 10899.58635 98050.85795 27618.16746 10244.31569 4866.120554 13577.93489 99404.9789 102400.7424 82410.11732 11034.71738 26884.31125 24849.47203 7080.460406 15408.44913 99501.47579 36798.44351 37921.26913 89264.49571 12055.59472 28048.33894 14172.29801 90796.54649 63924.39326 24964.40085 36571.10703 67411.55554 30143.73282 9801.715845 16574.34336 23588.98232 14819.66454 17697.22023 4993.698217 42757.70827 9280.701591 364443.8932 1660.502935 2121.144475 8281.465018 4956.264984 7068.418673 2076.986133
(2R)-1-[(2S,4R,5Z)-4-Benzyl-2,5-dihydroxy-5-{[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]imino}pentyl]-N-(2-methyl-2-propanyl)-2-piperazinecarboximidic acid (non-preferred name) 2034563.718 1663513.087 49203.41985 886648.6335 709429.1512 1208271.376 697809.4345 1423815.981 65066.33361 1368016.696 1166462.841 1652220.883 778373.1273 293163.352 242323.3913 1173807.865 2698490.382 28744.89904 1760850.97 601396.0962 349328.4273 103898.9386 639914.1945 15882.16328 1423992.119 941144.5328 47162.66723 1732173.227 1224816.726 47426.62928 99829.47543 477230.717 39326.85446 651341.9019 626085.4258 1288594.917 685555.089 1305222.725 1156628.06 1759371.408 498098.3366 605793.0868 54751.22173 75179.51462 493899.8239 54768.46086 45941.66955 23474.24337 19533.74249
(2R)-1-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-3-hydroxy-2-propanyl (5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-icosapentaenoate 47886482.27 69155289.95 353766.9338 109171076.3 66208367.09 89527416.71 425785.9269 5706916.104 492714.7671 106337353.4 2218101.686 33133412.04 643474.7751 7604152.912 3720270.075 109593656.3 58643193.98 145873.4766 63554928.36 74401892.05 60474267.7 1683326.175 119323.9325 284497.7992 6081458.019 37206208.06 286872.3247 22754654.26 5400571.264 300525.2839 910478.5161 555441.1982 232978.5252 5577878.695 100824549.9 28395860.35 82521172.77 111973877.8 96151736.32 105160759.3 1977819.305 1485196.043 414810.2289 80096475.72 82146953.09 266095.9338 699197.9459 122897.7401 101527.3336
(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-Docosahexaenoyloxy]-3-[(8Z,11Z,14Z)-8,11,14-icosatrienoyloxy]propyl 2-(trimethylammonio)ethyl phosphate 1822721.138 2712576.49 109824.1794 6542668.612 3508143.548 1405374.201 96456.30138 138841.8255 242393.0154 2086362.005 147754.8656 494581.4975 482150.4392 402103.3751 1440137.192 782436.3789 2012028.07 41858.65969 2186536.963 2236363.201 2557570.068 663963.1532 97576.15671 271484.6584 341728.6429 1605672.802 142660.9296 170293.5984 904660.6961 363724.0954 646206.8617 206901.3666 43789.78616 2034166.991 1147086.282 231974.2884 1224765.466 3262899.432 741934.9049 1929586.041 129065.2532 142446.9838 36204.07418 76739.62051 1675291.392 85474.72787 111954.3335 40581.7796 39227.91794
(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-Icosapentaenoyloxy]-3-(stearoyloxy)propyl 2-(trimethylammonio)ethyl phosphate 1978118.004 3220040.558 57126.69813 4208306.919 3650979.542 3021639.003 225341.6666 1010572.099 101576.3336 2949228.146 803492.2901 1096006.746 1729298.581 3054787.799 1073820.14 3076128.002 2315282.231 35417.65419 2390990.83 687959.1531 1806249.81 890008.2259 414829.4265 92719.98052 522602.3081 801584.9103 51745.99279 1388520.422 882627.4125 81714.76099 32038.46393 13224.23597 13641.47034 446119.534 2178703.109 200471.4953 3539336.104 23094583.94 2828002.912 4448942.561 192813.841 50640.12454 97958.46112 2417191.68 622588.6286 55014.38813 97122.93043 25518.28224 22680.34437
(2R)-2-{[(2R)-2-{[(2S,3R,4R,5S,6R)-3-Acetamido-2,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoyl]amino}propanoic acid 414310.9981 331816.9175 2671380.564 958940.3425 1894455.94 1020860.27 2975506.917 674906.7155 1645326.368 995962.8251 863785.795 1107063.415 537419.6314 802455.872 1879141.083 1089520.093 939132.4298 1425009.979 1800313.637 1348971.344 1003844.19 15592502.91 912631.7622 10933372.81 2682126.767 1420399.402 1510827.706 445041.482 2576878.331 1407923.183 8224167.471 1548902.604 3403797.874 1310214.152 199961.3079 719243.3567 1653578.118 1994122.291 846482.5929 405351.2435 1075945.201 371661.2185 3402257.21 282411.228 400387.2927 690216.2187 655780.7337 584637.6918 541030.9725
(2S)-3-Phenyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)propanoic acid (non-preferred name) 1315979.637 665488.2833 107435.5464 410806.7097 433779.4678 916665.5692 932252.17 470703.9219 369579.1966 2033944.992 216342.8858 721509.3768 471379.1042 368464.8457 158945.4649 23403899.41 12727300.15 113583.7595 726043.8631 377117.8865 128162.1174 256665.2221 749318.6399 108465.3892 1170414.474 149426.3199 1791752.555 154615.9496 3722907.664 181588.5653 229260.1293 1558980.026 582209.4698 7111560.646 436459.7541 2267880.416 565939.5445 443678.68 2564477.017 254650.1128 1834202.26 1430234.048 263261.9135 6416388.796 4645215.653 283771.7015 241144.0416 82600.83822 64752.44497
(2Z,4E)-1-(1-Piperidinyl)-2,4-icosadien-1-one 6894731.459 6195762.039 3576898.962 3911825.726 4320663.233 4458796.469 4455962.149 14933057.99 8026295.363 1766689.279 8166538.864 5881578.234 2613046.184 2504057.498 3528054.745 4866141.611 2064412.26 1867247.045 5103226.612 5989594.799 6076734.232 3616325.716 7106364.722 4112041.743 7007890.455 8384315.106 4068941.156 2408318.153 4112068.828 5106958.508 4516921.101 7892720.244 5341562.02 7784093.8 9170764.645 4335114.889 3404087.051 3935505.989 5256504.68 9685938.927 13044811.57 4773709.892 3858136.406 947599.0942 2708350.967 1326112.451 526890.1958 783488.1476 739902.7577
(3R)-beta-Leucine 149556046.3 172101440.6 142967047.8 247192538.2 242155690.4 219028372.4 235643850.3 237774884.5 115098221.8 185776598.5 391952013.4 243621989.4 123167132.5 120532255.4 143138582.3 643212877.1 312010323.6 128972932.9 165520127.4 229630671.7 154935719.9 831130174.4 266357405.9 327274196.9 215561056.3 389078714.2 290613665.1 153607593.6 155872697.9 177589318.6 857457286.9 303924557 268984788 317159288.1 264436133.9 376409806.5 84560145.99 236341187.4 138523523.8 179598876.9 268468182.5 206320613.9 129831402.2 352803272.3 299933978.3 173620141.9 63167582.9 15460089.06 12790520.84
(3S)-3-(Pentanoyloxy)-4-(trimethylammonio)butanoate 1749926.435 3576608.469 130833.2077 5323896.514 7579221.223 587879.3595 105995.9818 406469.245 151672.3943 689207.2257 3825984.982 832569.6764 147339.0477 118414.3086 126518.6845 2927902.532 1975841.261 101014.759 6693594.304 6042190.207 2512732.64 177523.1941 169344.6882 144574.3188 846076.4692 377936.0476 105963.292 2350027.208 347635.9871 93073.81831 49635.94402 151417.8876 153995.9351 1491857.667 10253622.39 2941651.415 3429436.078 10978543.49 3799766.576 9480528.073 1741817.252 482979.0365 153026.0056 7788716.316 2651717.403 114553.958 70133.26846 296036.0477 64728.33169
(3S)-3_6-Diaminohexanoate 868603.7696 732469.3468 72146.08478 670384.2493 1202483.023 376839.8775 55560.94444 1303981.056 143092.8031 293943.4695 133347.6141 1311139.109 457141.0495 54908.45699 76384.40424 72361.77692 78808.70989 35525.60294 2139769.882 412225.7714 405105.6276 167458.733 20408.01796 30929.26176 191219.1589 1801712.956 52869.49504 1121048.827 376917.933 54296.43236 25860.73978 37911.43905 75090.63277 143332.1363 1236026.394 4206564.074 439200.1449 1734920.201 1872629.365 2034033.069 32717.91859 23372.69293 95951.89352 1578769.102 213283.731 65193.80331 55238.85634 29025.17429 20024.56182
(3Z,6E)-N-Hydroxy-2,4,4,7-tetramethyl-6,8-nonadien-3-imine 111608.7456 74284.35209 316175.565 171773.5901 149496.0742 195546.3217 114542.0851 97540.24989 591924.7386 186665.0354 104703.9178 92868.49706 113244.6141 302218.4916 227754.2305 310729.3486 66156.50524 36818.15906 149068.6332 88119.91093 209334.3526 299603.1775 180774.7396 107774.2281 646204.6038 248384.7271 115453.5618 112421.1421 355301.2702 952894.5427 384054.6921 308872.9818 177269.6194 130691.0191 45470.05542 130382.4102 149398.3362 74604.74631 29714.2394 82110.11062 222691.0214 144317.8242 900090.5127 19697.79919 8274.316228 77352.45117 16903.08437 44672.63278 54516.50696
(4-amino-1,2,5-oxadiazol-3-yl)(1-pyrrolidinyl)methanone oxime 181771652.3 165376850.4 2252907.995 128380253.2 103714706.5 110070865 364590099.6 217218238.2 4484411.429 111221051.4 251307766.3 113802690.3 260316104.7 204144333.5 126756901.7 805730465.1 814025897.2 2363180.177 171911587.5 96767968.94 150740188 261405715.5 784994358 2644315.288 312865708.5 219960333.9 6208944.453 241098605.5 347561728 3174563.721 340931085.9 310190266.3 2482309.452 475298529.5 197733508.8 92587151.34 181931472.4 130298458 209316734 116838705.9 286092739.2 474654524.7 4744755.141 370053391.3 162931355.8 3199421.371 1742363.86 355537.2245 203870.4542
(4E)-2-Amino-3-oxo-4-undecenoic acid 976673.834 3576608.469 72000.54955 5323896.514 7579221.223 1087810.228 65900.58613 210966.9967 118823.9197 764975.7974 3825984.982 832569.6764 55578.30328 66424.25657 75266.28345 2927902.532 1975841.261 40828.50115 6693594.304 6042190.207 1512978.117 90217.59387 265862.5053 51357.39098 846076.4692 1756221.252 68927.3473 2350027.208 343169.7169 64564.42262 144148.0327 222574.0554 88383.66851 1491857.667 10253622.39 1702962.093 3429436.078 3092417.152 3799766.576 9480528.073 1294150.781 482979.0365 91301.83401 5021647.682 2651717.403 77894.30418 43653.78689 54447.17973 37284.59796
(4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one 4249940.262 16865372.91 2821315.511 17422353.44 7092140.612 20028039.88 11559692.84 9768708.862 5962516.027 7328974.677 6919453.03 44899442.86 12041407.36 691540.15 12911688.84 835346.8346 1558053.735 569874.3971 14194819.48 3473855.7 1437830.984 6508958.602 9270638.408 2020693.234 3971722.888 3023470.609 2735341.221 9280532.838 83195908.49 25230938.55 8600493.798 15054461.21 9079597.468 139297460.9 9036365.712 4870349.182 7392816.319 10945820.96 41752991.9 21690560.25 5759627.87 29211244.52 2963937.608 2850904.605 4038153.379 1681865.845 3419671.565 776253.2076 1045085.091
(5S)-5-hydroxy-1,7-diphenylheptan-3-one 63203287.28 114135898 31077685.03 43902014.62 23513215.37 31967320.81 172707032.7 140688078 18039821.96 26036026.51 125392110.2 104589026.9 27495750.96 16458717.21 58225536.91 24956339.26 41788755.68 7943248.942 44866473.7 22296261.19 86314823.14 35501769.94 195910757 38372227.17 83535795.82 52564048.17 40812559.19 46151499.44 127257096.2 54085379.59 49612482.18 76684811.21 51740944.53 207576116 142032191.5 64192416.17 50474977.97 30979623.27 212446002.8 321998867.3 112140603.3 90111333.13 55693651.3 11705397.47 38354623.61 32080226.29 25216642.79 8141443.749 8356270.006
(6E)-5-Hydroxy-4-{[(1R,2S,5S)-2-hydroxy-5-isopropenyl-2-methylcyclopentyl]methyl}-6-[hydroxy(phenyl)methylene]-2,2-bis(3-methyl-2-buten-1-yl)-4-cyclohexene-1,3-dione 50026.83156 67726.5548 29268.53164 54056.98681 17665.81256 118107.0478 320395.8179 116548.3129 16339.33168 157646.6774 436560.8859 224861.678 29991.51963 44937.67633 31746.69181 48814.87596 25473.34372 37660.98687 48013.79388 255750.9626 29293.76988 526611.9728 141830.046 38625.96911 103365.4632 1224591.872 43512.41472 282476.5766 680513.4576 23357.46086 417633.7314 372142.2849 76557.79857 729008.3722 61430.13256 85762.65855 151254.5043 286688.3254 429618.2519 349605.7342 219448.6321 486462.021 25553.19358 41554.77992 209187.0458 15742.80106 96221.20066 7654.947975 2970.04815
(cyclohexylmethyl)pyrazine 2132186.68 2833158.439 223652.9071 3867455.871 975658.9316 861801.6622 1842929.17 1132305.42 927038.7182 1240884.859 3972200.101 6987355.829 1294075.882 2249559.987 523265.2807 1267834.727 3284363.688 393212.1009 2009741.85 3933717.586 1646862.994 1059464.914 2040641.186 1009510.528 1731354.472 1052718.058 336704.3933 1313281.028 2079658.559 211847.9498 563695.5709 1124832.838 676671.6584 6960075.288 930818.9033 3188059.696 820006.1025 1938965.914 1179610.92 2293939.293 939006.1432 1124589.394 357463.74 1021454.369 2073931.321 396714.6175 126844.9508 113390.9833 141861.1642
(R)-2-Methylimino-1-phenylpropan-1-ol 31148.87707 27174.6488 49373.52586 22809.99212 53870.28205 45038.88134 136431.8398 21226.09414 67058.30564 15839.01213 5267.923507 161064.1427 20063.37847 189184.4236 618742.7534 168031.1722 20124.22925 24761.5568 16396.86345 11877.08848 51196.93017 94633.78105 213934.3861 64209.69966 57806.50845 108314.9216 1127738.339 39826.97472 36987.3736 35500.29473 21850.26187 208596.4694 321648.7901 19851.48512 63304.06056 57597.95037 16633.1279 128058.6131 4975.914268 18647.65785 81448.87407 5247.964757 130001.8097 18439.52397 7079.171664 58284.01259 6042.567669 8324.323249 7374.40588
(R)-Acetoin 583527.5975 257144.3838 147004.7398 686229.0219 191778.1206 174901.1702 326788.5537 1144508.809 125158.3025 540396.4641 730591.1831 219559.1278 324557.6856 135435.2065 284833.337 267580.3739 162562.016 173122.1679 80181.90725 216164.3645 537190.0184 334485.8374 353722.1794 60079.39771 180226.5919 238656.2485 87290.41679 336248.968 969291.5296 194095.5143 221171.9601 51883.29849 201514.0002 900489.2661 272946.5369 134671.0727 99069.39808 43689.52743 7790406.353 183526.1078 296846.7451 475390.7038 119177.3519 48994.92947 125020.954 431803.7875 824760.0496 349627.001 124792.4176
(R_S)-Tetrahydrobenzylisoquinoline 76956.97372 284654.4408 135608.4128 182114.0147 226825.5784 215697.0984 541324.5307 146399.2484 140507.149 923541.534 829313.8483 693651.022 65424.94706 87894.44148 376949.1785 83325.25497 71990.24353 69625.35927 148330.0796 126147.4534 141425.7039 142814.9328 72840.4383 951363.2765 657225.6459 415590.6192 279069.4968 81341.24138 100428.4848 55857.73019 178989.1812 577730.6195 49093.44079 8507922.857 1598805.102 1342980.459 648836.3914 822369.1465 458887.0427 240320.2183 287802.8681 645942.4937 37469.2299 382546.5806 1051062.581 112991.797 125169.7564 52125.07269 45419.50888
(S)-Carnitine 183758.9683 1287440.035 36784.93536 550744.4305 1725299.378 207489.1026 802659.683 2504318.109 14529.33169 172064.655 1085926.59 327159.2256 58750.15268 92826.17377 40457.11752 1478676.753 2675489.636 29208.75639 1659884.919 1256269.211 781137.8795 822007.9497 649181.5121 22422.65399 975367.2596 1558747.009 28127.75074 321128.3171 362073.2975 52502.55731 2786017.724 796352.8973 38067.4826 367413.1507 317362.3473 184820.9292 239498.7554 942080.5719 507566.7579 992430.7068 345001.8129 293360.2094 17202.42969 5424591.628 142001.5596 44308.51985 26769.21401 6014.302946 12135.86271
[FA(16:2)]N-hexadecyl-ethanolamine 44426787.47 24579136.26 3303915.384 84512554.22 42797760.14 16481035.39 7886087.705 12191462.77 26078209.58 31710872.88 10743311.78 6126216.91 52176592.44 53006268.3 17204566.27 23435850.1 23855205.53 1356234.956 52597551.08 26023911.9 11517551.32 13084362.8 17368582.59 17084286.65 65691637.08 25233086.74 5932622.259 11421467.93 10555828.14 3456231.756 12662439.71 18946485.69 4074411.104 20953024.45 10343758.07 4408635.882 17287167.63 7319520.409 43278721.06 18438361.93 80471405.22 43969521.35 3347136.26 21926475.92 25684559.14 4292885.285 1260897.925 690014.7959 2294257.323
[FA(20:3)]11_12-epoxy-5Z_8Z_14Z-eicosatrienoicacid 123573.601 205445.191 96385.34469 178653.5428 243152.0262 155372.8076 150661.8871 226362.9326 53664.50627 301652.1857 398630.6173 64649.48707 242993.7587 94420.19379 261046.1336 19571702.19 12786636.45 53206.88385 350591.9287 36381.63782 285704.712 98233.56661 383368.7291 422323.3533 245835.6091 244343.9182 45859.06629 159260.4644 48246.19966 797222.9245 361404.0525 628331.1725 118911.5227 1790309.359 240410.7998 248623.912 275696.1177 446965.4166 339090.4186 191986.0371 346654.3419 2439566.888 151966.6653 1160622.861 208748.7382 43552.20651 167933.4069 18329.25817 24948.85866
[FA]O-Palmitoyl-R-carnitine 391164.4094 546505.1932 67370.51109 564087.3212 525883.3992 563940.0726 32146.89705 235649.6988 160911.0331 556276.9903 467472.0983 250388.4399 45765.00472 65790.4726 66169.19683 727272.8835 3407293.212 32196.65479 458547.2466 398930.0543 951645.835 125230.3106 204535.9493 72598.74002 173941.5963 870840.8816 79520.26354 129592.8684 115733.378 134070.3989 179971.9635 556340.8817 23333.73237 382796.5306 810495.0773 320239.5177 224521.2759 2628840.873 491383.9412 1642638.466 228685.2211 174310.8601 97561.65252 756695.5039 1103678.48 70752.87342 115575.7259 26460.7349 27580.21092
[FAamino(5:0)]2S-amino-pentanoicacid 57272803.86 58994161.86 60933851.32 54845231.78 92961317.4 62599988.9 182500158.5 96790913.11 120718298.4 44707964.08 138629407.9 79332841.09 58009370.89 56640432.59 89464309.59 271471133.6 124516198.3 164926770.7 49923070.88 60715016.38 51459213.9 109349014.5 131161307.4 107285999.1 102191114.1 107089804.5 63465465.57 71787376.01 234404374.6 117860749 177722524.1 130776906.1 133564157.1 161275304.4 101411082.4 126304563.2 22075111.37 78295589.87 32523318.49 56644878.94 168391598 253898076.9 86451756.84 90530990.61 50503544.04 211846205 24539698.53 13490842.32 10647190.42
[FAhydroxy(20:3)]11_12-dihydroxy-5Z_8Z_14Z-eicosatrienoicacid 112628.1502 129985.7147 142919.4049 129351.508 107200.0429 398541.2663 640496.7879 106492.7851 29398.46909 80640.54231 380220.5234 126485.4649 200324.791 109698.996 355838.8325 17262544.42 53586763.74 61518.56782 69734.76855 74233.34293 101486.5124 422553.0486 505086.7231 105504.5005 370218.2516 307527.9037 35852.16945 402768.2603 132813.3746 488115.62 97532.83919 1119064.975 169532.3027 709356.7819 180411.7878 168373.8628 153100.3963 156433.9859 92587.24923 149137.0585 158746.4407 340890.5348 192979.6016 222114.7256 159277.8539 41490.10112 240844.559 28317.81217 11046.37225
1-(1Z,9Z-octadecadienyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine 6045783.621 5280437.865 221315.0793 10620260.29 11431994.7 10545801.39 178843.235 1106857.497 285193.1191 9325304.29 430278.3529 550553.1828 9470181.283 23645492.55 22305205.87 11573033.67 11340699.64 124551.2989 3594964.883 1694805.982 5833185.549 187626.9196 430065.1515 1472651.095 5557314.287 3100964.758 938662.0753 886521.2925 1122252.131 278089.4598 376388.5361 3658250.634 520700.0441 4303459.513 601869.9867 301562.8275 10617937.75 196701.2123 3153000.153 1239906.217 1685111.217 592554.4199 150068.005 556261.6078 3603632.587 221592.3613 256603.5163 87431.19706 81662.86512
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine 1704530661 2197433570 745275.768 4346502681 3229809082 2540903239 31461776.16 636101399.1 587214.8752 3400434310 364316387.2 363347253.7 129478825.3 130428968.7 62664132.42 2914575361 2821993127 870421.8113 2753581438 2978787159 2701874867 28829421.29 59548147.73 940411.7285 375782637.2 1477102956 1329654.075 1032892267 227224395.6 384981.0604 135283714.5 42993929.37 2167721.371 815335628.4 5290813277 357268397.9 3229612729 4296207936 3277352586 1484420128 82008860.71 112297686.7 850636.0065 1915974805 4813958519 2509002.551 640780.4284 147064.9398 129387.6281
1,1'-(3,5-Pyridinediyl)di(1-decanone) 106293.2345 133633.8383 76195.74392 71796.94665 410592.3661 680917.3189 255287.9826 80901.26982 203733.3647 94288.40013 4141256.588 307292.2025 109690.2688 48359.80489 223527.8874 111859.3727 31331.66853 68825.55699 102712.6099 56993.81407 183680.9351 102635.084 66311.5127 404913.4237 302393.8827 405160.5794 281611.5856 108331.8496 208191.426 279423.0785 1240620.305 244329.8787 422934.9961 243480.4497 94992.51888 636462.6265 22305.64626 67869.08998 112369.1918 24386.35119 171814.8136 299706.4599 307043.3183 11298.08371 131399.6152 234575.13 89761.33252 12458.57513 3712.813993
1,2-Dihydropyrimidine 175243252.8 269653360.7 354938906.7 243514798.6 506138770 265812897.4 221846178.4 470312030.9 398546230.4 177830004.5 393084970.5 287211130.9 314859370.3 284030400.2 676855927.3 697316734.1 4664940258 4199633519 381168015.8 387814741 176706642 641499486.6 402096858.8 705690084.7 370045961.9 335882500.8 539612004.8 212552790.3 363609242.2 511213629.3 602020588.5 761408954.3 605795708.6 897109431.5 235375800.3 405336517.4 173074908.2 285084800.6 219355773 162066998.4 629825121.7 172801791.4 363400098 79502673.88 255729452.8 554370935.8 888144309 169389106.5 47579758.85
1,2-Dipalmitoleoyl-sn-glycero-3-phosphocholine 5356342.436 6034662.968 62547.99064 17784602.48 22705998.38 9876457.159 1841418.12 2766605.188 157619.5009 9437882.631 5751026.003 2680507.154 2404955.354 818294.4406 2733981.332 9372903.009 6450948.963 42286.44379 5930368.802 4850390.033 6291642.86 1885821.67 350159.8675 73115.33903 1431573.731 1681891.14 113363.7925 4752355.338 1212889.489 134945.5795 1227119.181 241200.1521 47490.1642 2270004.075 1191023.939 2241999.841 6691787.791 16207783.24 4833254.223 5356257.312 1434441.893 694823.3737 31465.163 47553.00719 6664448.912 55006.48627 88621.77889 28288.53514 25054.15626
1,4-Dimethylimidazole 12845891.25 13239989.32 19521455.62 16665114.64 13081723.22 15200831.15 9850226.854 25990540.17 51175051.6 13752282.01 56434702.43 22360180.47 13890856.85 20032771.26 20235781.9 11583411.18 19801580.12 20727489.62 15867988.36 20523544.68 11071453.74 132019291.3 16281358.73 21498184.36 15886181.89 20068465.24 35465236.54 19713543.15 21709082.05 41125427.41 94695439.74 16925787.57 37324213.19 23702342.55 18896061.3 22720658.3 17653615.38 106193154.7 12372675.36 112251153.9 31901166.97 11318178.55 22449249.74 30614605.13 12334741.08 44063677.3 8226224.876 5834024.457 4612451.951
1,5-Methano-1H,3H,11H-furo(3,4-g)pyrano(3,2-b)xanthene-1-crotonic acid, 3a,4,5,7-tetrahydro-8-hydroxy-alpha,3,3,11-tetramethyl-13-(3-methyl-2-butenyl)-11-(4-methyl-3-pentenyl)-7,15-dioxo-, (Z)- 178752.4153 103662.2006 95391.19265 48127.61578 182129.4585 151930.0973 1358409.836 131301.6683 41154.90447 52840.98667 140789.2994 167003.5492 267555.7265 127987.8583 57543.98883 59674.45181 36824.52805 36088.1847 67337.85839 96669.36959 75443.33946 27132.99211 345160.5477 237316.0604 156474.9994 188790.2834 78485.45944 252290.0014 146649.9957 530522.6491 55689.36083 615758.6687 112182.7707 660708.9111 571100.3342 298441.2526 292852.3098 100883.5389 111088.2645 74440.41032 144079.3585 283996.7176 409347.9587 115139.7555 68199.11902 10975.39736 118430.8929 28926.22889 17844.18114
1-[(8Z,11Z,14Z)-icosatrienoyl]-sn-glycero-3-phosphocholine 132611690.5 173616262.2 537668.8134 453037398.9 337417270.2 205151062.6 2091681.855 15270766.15 175478.4088 156183553 132020099.9 18307499.56 5548362.094 3232078.946 9175922.572 224075537.3 262404705 131073.7976 2318308034 293760538 239376787.7 16080.8633 18835301.32 457804.1755 338259173 41118795.03 1049528.823 38801502.63 41559576.19 142595.8011 61466845.71 12746850.91 532464.7716 96876165.95 494153355.5 29085221.25 304222545.9 195678540.8 280354961.3 204980116.5 7980927.365 23796960.17 328604.5638 463929447.1 359761636.5 1776413.871 181088.4519 37949.98896 35774.37193
1-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine 351035880.6 441048004.5 427941.7996 867883689.2 737851363 510216098.1 10363832.61 127672599.1 600428.5032 657953601.9 157212545.6 366108575.5 36193694.67 32269628.52 33823834.7 577579760.8 557144930.9 199490.1461 487085823.2 546373758.1 589181925.2 16557972.64 15989572.11 316320.4948 76873857.16 303623257.4 347660.8811 258861795.1 42579825.48 390279.4646 36625411.8 14857112.89 247238.0946 135302785.7 935146468.9 190351646.6 339491225.7 798921467 541420291.8 769738790.7 19526061.64 9179394.363 500851.5221 921276016.2 923445356.1 752906.4674 857596.1277 157500.9498 129390.1804
1_2-Diaminobenzene 3256016.361 890006.9305 1957086.399 824066.6464 1780151.663 3563199.576 1965695.079 2695731.299 1718564.485 2422642.683 758020.55 2245584.565 2718681.132 8485060.762 4592636.303 920815.1832 8319961.95 1518574.546 1486932.71 2209457.656 2658638.465 19194066.4 2902496.679 699077.3251 1896348.238 1346172.941 13224457.77 4284361.364 6237699.597 6463145.585 9383774.105 1275237.307 2737213.744 2888223.139 1148870.967 2609153.996 1478518.004 873823.1835 1385089.199 1098427.529 1578456.628 3684402.1 3886844.707 10428669.64 1271430.04 1295403.597 1482562.83 1037256.432 622214.5042
1_4-Lactone 1329965.454 564706.9283 724874.152 1159537.311 2163479.027 2702731.001 1818367.994 697604.07 1118504.308 1469465.505 924343.585 1365921.195 978442.4062 1393402.782 1033607.525 1123650.118 8638086.255 798499.0398 1262211.281 1319424.089 544123.5314 128439.7017 1360726.625 2384735.913 437124.4285 1136617.987 534919.879 917953.9052 6976015.767 2059363.444 252026.3944 1217807.585 1317191.433 2783746.989 882791.1899 1079241.173 1105844.747 436962.7393 827346.5398 325936.3806 2582232.207 2361681.437 1240904.831 2300546.855 642146.4098 415485.8448 248513.723 513313.9112 300667.1723
11-Aminoundecanoic acid 663401405 900228317.8 37289542.29 685180668.3 394318391.8 608613813.4 200678632.4 1286465614 34960733.59 563256822.8 474081044.3 654897373.3 459086458 409102392.8 263792997.8 697750266 498834263.1 27865284.22 781283501.3 1054349045 618770402.4 466893847.8 362574647.9 14277630.41 384843984 738355808.7 55915644.81 933179430.4 834044896.6 55960000.94 187095422.5 130728551.8 29844979.26 345372851 762855559.1 747127530.3 657123699.4 770808212.2 1031943850 795223210.4 159323603.8 141961359.6 42448476.04 844805580.2 545286947.3 37208849.95 9625830.143 21413470.72 13310827.58
11-Nitro-1-undecene 17563827.27 15256331.14 436132.619 8010760.315 4860681.474 3205449.853 1480489.963 5477622.643 1214980.175 18440236.69 5373643.782 8446326.942 316839.2458 480178.696 485274.7942 3183410.663 4168682.972 199379.109 15190275.52 14652510.96 10094262.31 688890.158 903915.5482 2027080.8 10761557.87 15491659.88 699692.8425 1671111.106 1612836.702 775080.9949 3139157.146 25139463.05 602489.7302 25214613.5 30261474.43 27961584.51 5559472.383 17524223.39 7622544.071 15822095.44 15893901.69 11860554.75 452876.0051 30426264.33 65229625.11 384294.1655 793280.5426 175314.6037 165951.9215
13-hydroxy-alpha-tocopherol 30304350.24 51190416.52 86200.7195 11044190.41 4206781.136 10246251.45 1910275.198 12593408.33 183959.284 2359735.655 9798788.292 16606200.03 2623050.983 217383.1204 4424406.96 20927694.52 2586664.474 104681.9418 14957158.29 35892117.07 6533601.003 2750971.914 1564820.636 603068.7364 15033691.99 8988227.03 88120.11797 1381865.136 4010417.506 449924.9786 39289094.89 3977185.818 243589.7316 1859039.608 1246309.388 876353.2453 26133193.84 4299253.866 30550878.35 489886.4739 3134485.619 6860655.892 76246.25132 1503987.906 2704940.128 225989.8843 256381.6425 24668.3309 11110.33589
1-arachidonoyl-sn-glycero-3-phosphocholine 114184095.5 115059886.7 385807.1817 252124344.2 229861352.3 172116604.9 2266796.95 28869306.37 635204.128 210684940.9 54565627.17 110360415.7 9883195.763 9353518.032 8728391.993 199661735 185061223.7 186872.6895 163872864.1 173409017.7 174248247.2 6208705.798 6589108.304 310264.4245 26457094.41 103943206.9 310025.8879 56344495.58 4658963.391 380632.9239 5660815.744 7056290.916 254079.1114 46364629.83 346815098.4 128771127.8 206838497.7 295080864.3 207324676.2 284774692 11202980.7 6442261.21 452379.095 288937972.6 337464840.8 290195.9241 762523.4672 136976.6671 120002.5558
1-hexadecanoyl-2-[(11Z)-octadec-9-enoyl]-sn-glycero-3-phospho-(1'-sn-glycerol) 416880.2911 1310643.828 202885.2361 5797627.289 825920.8244 697882.3208 199325.4043 290511.5924 95176.34648 584666.6584 299279.66 262684.5819 834895.8651 2343854.69 4142859.359 1265403.959 3913858.779 82507.80214 1675219.082 2576713.528 1697857.554 123482.7995 262325.8993 1340228.38 291460.1901 570092.76 295897.8142 524232.5584 93581.65275 359539.403 294520.4408 696679.9002 207597.0045 1558824.638 853528.6154 83714.09761 4707704.73 222938.07 1187191.674 487106.5981 291879.5326 274005.1953 60149.04105 1627934.201 443861.9384 156889.5233 189616.4029 74763.09722 66172.78822
1-Linoleoylglycerophosphocholine 41124805.04 57434627.89 299102.3557 120394767 93895762.75 71505055.36 1478096.385 22790327.69 395492.8101 106023975.1 27112180.96 58407727.54 5113401.836 5610242.794 4609750.84 114284046.8 109119577.5 120660.6317 80965459.64 83272131.73 87986328.6 2240567.34 587313.785 240536.7879 10723531.34 48091216.84 242544.3983 32409403.3 5174292.748 234901.3527 1336717.582 1688993.591 196978.3466 24105663.07 171317017 53275325.92 95966246.02 126258599.5 85585241.11 117623520.7 2602760.593 1054788.314 332813.0042 164832588.5 63313489.47 224978.4053 591156.8682 103907.4036 85839.18323
1-Methylguanine 22259984.55 56569486 713161.7733 116726422.6 80814652.03 50983607.69 124026098.3 75283675.74 1536812.594 187243140 157101245.6 156647415.2 74248077.65 92107903.75 74075589.52 95704185.57 151867403.3 358726.8915 49164323.13 66126579.9 49758213.43 2461866.422 2546027.498 3092464.29 83716810.2 75217740.51 1173533.708 1514378.045 3530411.657 1357696.204 8507355.711 6854577.571 600574.3412 110241901.8 50296518.98 21559469.24 162403610.1 173165159.4 203367972.5 162519989.5 18662023.37 23168439.48 419303.5418 110949236.2 307439060.6 602505.1844 866767.4861 284665.7283 267422.8742
1-Methylpyrrolinium 16631880.57 4576090.603 2612484.111 12550112.12 20904366.17 6257861.243 54184053.91 41082354.97 39938470.65 17756144.4 56222764.42 16751004.72 40748679.9 4773935.679 8392036.604 2550052.584 3074232.32 11659486.78 10851629.91 6344419.472 18763756.81 19189918.58 88178799.36 13268910.65 22687432.64 78004539.92 49750153.19 25428857.16 134596063.1 22100840.53 20239484.9 41000029.24 21891313.77 29399125.57 18749859.41 24954228.07 2088036.438 5069513.682 3600530.097 2242390.306 9658688.378 53092684.74 7089780.215 3034596.461 1201881.923 21041395.25 1750216.367 1952385.823 1279679.231
1-Nitrosopiperidine 591735.1627 552370.4119 342019.3332 517999.8825 788114.0057 677458.2043 1612130.833 2685243.869 716146.0731 717247.0645 8601232.977 125749.809 1010836.148 115365.0283 1865007.004 1230938.056 867576.3807 3149900.884 406649.0956 313756.6008 318508.9248 69560610.7 339935.5121 1529028.818 1426262.808 1494483.038 4610546.847 2162692.465 833070.387 3584104.843 11607125.54 609836.8504 625658.2757 230762.2859 1779094.404 369210.5733 2298169.305 1458960.358 739999.9273 1626969.211 1350201.267 314407.8846 659685.9395 479711.3001 412137.9339 1126849.255 592714.2161 228556.491 163458.748
1-Oleoylglycerophosphocholine 601221961.8 802481230.9 516166.0114 1733852118 1439394620 1045883472 24370583.65 265384250.7 645605.2706 1202972472 384206647.1 693036182.8 82307330.27 74612362.44 66097128.17 1247920184 1152281575 246226.4636 391421259.8 1001241929 913031391.4 61834331.7 27428081.05 680510.6591 146327343.1 601079704 433088.534 452532860.4 97569373.63 436623.7291 48429920.95 17841862.1 382980.7599 266645893.5 1906247047 441779391.7 1211206395 1550904391 1054052562 1458815270 40728047.89 36148725.63 592163.9445 1976505201 699931094.8 2266707.488 804446.4396 176028.3995 155538.714
1-Palmitoylglycerophosphocholine 350697832.8 512630335.4 434986.5429 1005633341 855972764.1 250350268.9 15291452.59 181573179.5 646424.6141 639568526.7 186895448.5 387290347.1 52793365.48 47351819.47 44189063.34 705874952.2 789070936.5 204670.4968 584939958.1 636644077 676535013.3 22452339.98 20734926.22 479716.6312 86977000.74 336558989.8 356054.549 236859489.3 54577682.67 400727.7324 26861151.94 14708342.04 252676.6113 167406455 2042604067 225428714.2 548950992.3 930852437.8 610051936.3 867030523.6 21061853.81 12113851.11 526099.2507 1002830609 846978914.7 380306.0412 871247.0961 159744.1658 131667.9301
1-Phenylethylamine 47339326.4 13401913.24 16607762.33 11052061.7 13962927.66 14179117.42 39616733.28 18594486.83 24293194.03 6625644.88 29571287.21 20748077.2 10562064.19 15890457.82 12909042.59 9662189.254 16463783.18 10234318.77 12820517.72 16527099.78 9900973.157 14907432.15 35959559.54 22859031.54 24122308.02 21698423.05 74547995.22 10003839.62 33538466.39 13816510.48 44705156.08 36945719.33 23653365.58 23816595.74 13111234.58 15072874.45 5057446.749 5067983.861 6405701.035 12077614.24 23966232.62 24561562.74 20302110.42 19840129.66 8520805.419 26225669.67 3377827.386 5495033.661 6128802.191
1-stearoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion 1365102.191 2442204.011 160736.641 3749123.331 1603795.464 1424440.943 441250.703 258430.1166 471366.3808 1477958.821 258713.4396 864059.6808 7173682.942 2042546.221 5896516.562 2951977.772 549223.2736 66517.29501 3382381.882 1336899.312 522311.0777 379738.5725 292618.6635 80907.375 504492.9259 666199.3923 240909.5301 6806413.671 720769.6005 275394.3575 226776.2197 106720.1114 185938.2738 393385.1439 1260934.105 396325.2948 5753368.499 870683.9933 6310749.322 2889387.17 186538.9708 173250.2428 149200.3137 534548.1502 919490.0949 126783.4857 246132.3341 64378.40907 60574.07569
2-(3-Hydroxy-3,7,11,15-tetramethylhexadecyl)-3,5,6-trimethyl-1,4-benzoquinone 56711524.07 57471423.56 721432.275 7730192.296 14062977.59 7160768.41 46289155.73 14444718.13 84793.16827 2667204.506 12795701.52 33653390 5779848.557 13175017.97 7028214.243 8241836.059 11474692.35 103406.395 33437902.97 65969022.89 15085812.31 14666400.03 22023633.15 655598.5876 27616675.86 12434334.99 170337.5259 8180951.53 5289015.554 1395215.666 34602724.48 11789606.68 261227.843 16988216.99 7899248.619 10433610.9 15808341.81 18521871.44 17659588.01 8725756.511 5778196.332 45837502.84 350829.7159 4407675.404 19383087.73 149438.3299 362745.4706 41472.76289 36062.15855
2-(3-Phenylpropyl)pyridine 92112.92957 217716.6911 148862.0177 788798.7869 627672.3592 502346.3156 2292440.594 942364.8593 183768.7308 4742804.761 8697701.08 7201207.968 290433.3146 448487.0296 272044.4596 258237.6312 1015640.442 70493.00479 182370.0264 145702.7761 204683.2023 185234.3598 216257.3257 953776.234 2160551.613 3861226.812 256770.9823 257899.0868 1155592.821 358315.6354 212797.8386 271205.1149 120000.4368 26382225.11 12140572.46 22619310.97 4408728.733 4714186.584 1438927.95 1081884.629 431210.2526 1126526.384 55748.14702 6766261.845 11404920.34 123750.2919 151242.4006 58239.20382 56217.8704
2-(6'-methylthio)hexylmalate 1862068.485 7574345.013 62661.90988 4147490.695 566380.6002 1032469.192 31604.92118 1188548.234 35602.97847 1070595.796 1073074.222 1699391.086 69137.43612 231969.1243 110665.1266 1729836.865 1137660.393 31430.00186 4007835.789 4561392.742 1293759.138 654047.8892 78833.29484 196856.9837 426054.1371 4242772.458 53721.14773 948070.9784 366658.1917 41963.03787 512979.6834 38865.92602 65535.7143 1429410.655 10482219.11 9519334.639 652340.6545 6205305.895 4305260.679 11611883.38 145853.7986 67959.01936 25915.41933 2733902.229 801845.4743 268088.9779 49479.59435 18751.83195 9545.839537
2,2'-Iminodipropan-1-ol 12194447.2 18314010.18 43624272.17 19081920.76 3513981.585 4384851.473 524029.7817 20183386.07 40255989.28 3057809.515 4120307.261 34425957.18 23090305.26 5072842.979 30611638.18 1793238.165 10399641.03 11555252.64 3302397.121 3264039.105 17831743.9 125655.0814 294629.1858 20293576.18 775522.3633 2319462.868 2826455.605 5389850.949 4953785.665 6677364.726 41008.8758 77346.24013 3367629.042 947659.0283 2527105.506 9503501.611 2616360.179 27349325.95 15646229.82 28711020.32 1395228.319 834088.1614 9562864.994 1474396.224 1510461.386 4600992.693 4398819.558 1331745.56 1009307.271
2,3-Diethyl-5-methylpyrazine 793259.4519 307977.9486 1298654.17 576521.5317 531912.5661 837656.0572 5218440.157 788360.6961 625074.8755 1477001.98 915241.8449 671191.29 3164591.905 602981.5246 1579877.745 949770.7415 269658.2679 185231.3139 894418.7572 260761.632 321644.5546 1385370.31 1969654.241 2305734.269 1339090.945 952900.7001 1169719.419 1024041.99 4248431.342 733753.8068 8142284.908 959648.9291 524884.1957 2045269.232 1749041.75 2165482.332 399234.5664 484974.0908 173158.457 1243722.907 2402903.901 1384349.215 1143802.035 245737.7209 962943.4451 1401056.742 358545.7284 130461.9056 103943.5181
2,4-Diaminotoluene 62153.90078 299999.2096 582794.6265 72950.99169 467007.7076 216507.2984 258434.9696 85159.84197 374336.9856 884404.2759 247314.9611 289310.2885 244449.8205 249918.5713 1470882.206 161107.7559 44774.59224 146032.7413 354748.4939 255194.3201 99589.83189 1922880.317 464064.8597 114767.9114 732263.2619 161922.4215 61095.89101 202173.0482 518138.5932 986881.5733 572985.4054 490235.7879 294929.0966 322208.8789 254479.6875 292446.6674 588653.1305 139828.3793 147977.33 59705.93045 671208.1346 414545.3487 312196.4969 161991.9095 542527.0449 361654.0966 109839.4652 85311.11386 57689.66677
2,4-Dimethyl-5,6,7,8-tetrahydroquinoline 447623.8037 823174.516 910565.7302 791464.2549 1245611.332 1208665.079 1346768.918 2189924.046 1413252.338 276665.248 2602772.587 1304162.425 355531.4371 1018995.592 1214501.917 364053.4141 588439.6027 865183.9782 898396.5638 863173.1963 504344.7988 1671619.502 1020318.945 1283456.65 1945361.087 1180077.035 3060805.107 507555.7161 1099681.055 992439.1312 7646564.024 4943134.783 3214959.03 1277008.94 936214.3481 1175502.403 604746.0143 1613405.154 529174.9053 722762.339 3270198.277 1171239.064 921697.5434 403207.6892 522939.9124 421014.4872 168884.4744 152245.709 154426.9058
2,5-Diethyl-3,6-dimethylpyrazine 708633.0425 807129.3827 609685.3491 2093397.329 1278370.108 1382531.73 1622476.13 819417.5538 1313094.029 3335079.216 7284717.278 1930163.621 3771664.154 500265.4629 3522968.439 404822.9408 149711.0842 571765.4185 469162.1664 800400.9783 640084.3591 11788523.22 11505760.58 2909982.118 4275582.87 7206005.496 5350089.724 1779148.767 3771681.955 3906800.167 4460163.183 3155758.858 1532752.936 2552624.278 2089317.633 2072592.508 454507.6693 790120.9259 367188.4349 549319.3793 5490363.678 3388125.342 2794998.224 268770.8569 374163.7241 1857674.338 274454.8495 190491.2341 213161.243
2-[(11Z,14Z)-icosadienoyl]-sn-glycero-3-phosphoethanolamine 6361773.471 3063733.041 914410.5485 3417900.212 1171626.438 1633805.46 5625111.426 4456771.211 2562596.483 1380594.229 1348269.58 1150786.027 1731477.997 677826.7636 2386675.526 1219338.486 578419.7039 1467607.981 5225505.783 987216.9127 3303265.859 228603.4245 1934478.941 2576682.576 368023.0085 373760.0121 386972.8282 645975.9296 372577.8827 1583709.809 73955.2401 1937681.736 2871174.72 336552.371 587020.7862 9430219.859 917762.0598 2151342.594 5555870.682 2360367.68 842603.7718 5520116.707 8905690.071 1462457.934 1150652.607 2090044.55 296215.206 166803.824 312309.9341
246I1D7TDL 114741.2117 87436.49886 71544.30653 176662.1661 150059.5861 242169.3381 607038.0442 221290.4272 265265.3941 766395.9165 827137.0022 744639.7374 92975.0399 87761.89675 168501.2075 183855.8526 499532.297 48932.77619 210532.8493 277274.4925 720910.006 95987.76074 285673.5994 185356.18 862729.8673 1437227.949 125451.8954 120323.1113 573356.9347 171011.961 265769.5241 450036.7284 328104.4071 455153.8171 379017.7264 2870696.99 396794.1807 2039417.453 1611004.407 908616.2193 565204.9436 738466.9515 82022.07557 159585.5658 159157.9266 63652.0795 85882.96301 32734.7593 41271.35134
2-Allyl-6-methylpyrazine 11860175.37 1540393.857 125075.1485 17317141.59 31949826.25 24923585.76 622551.2428 13355214.07 155003.6393 53321790.3 7905920.869 22878305.07 92972.82266 92080.97258 415335.8101 10483664.9 19095621.06 163720.9286 23314280.03 22661405.57 5801254.704 978734.7079 1373017.727 214715.9562 8775705.125 10334780.05 208063.7011 2965979.549 1586193.17 124720.4897 274912.21 2466142.415 184482.6845 5251647.502 2957668.708 62342429.69 24743553.12 4510996.906 27830300.4 32921416.54 2629187.561 8210705.489 144245.1602 15128500.3 28583652.96 303649.2824 111520.473 54210.48049 47381.03234
2-Amino-3-hydroxy-15-methyl-1-hexadecanesulfonic acid 1550139.427 3853930.022 1328831.491 1006162.592 2365898.991 1169832.428 4030884.539 2650645.663 10654402.26 1105656.39 2866202.047 1068065.465 991146.4295 781368.9658 2104804.209 981082.5701 1860060.179 882248.6579 802851.1023 1783956.66 1340053.987 1711746.936 5780400.723 4030206.854 1861859.654 3537156.33 1995953.298 1077399.307 6081413.542 1776086.07 370162.8706 4596291.085 4727884.32 4776424.121 2174227.594 1224734.925 1374932.836 784952.5895 1268939.996 1563685.896 2473873.829 3018778.542 1821426.993 699321.5573 3773652.672 3653207.976 700974.9991 361732.6756 570223.8741
2-arachidonyl-sn-glycero-3-phosphoethanolamine 4527235.297 7773695.551 65729.33833 19275683.66 15870886.57 8577942.945 161217.2274 304139.6099 192753.8123 6532501.051 500785.6556 2484470.761 490937.7918 82441.73673 1253913.174 9959312.483 9248291.692 25861.87755 6158783.43 6012729.012 4583339.814 28102.53987 159207.4754 33085.1024 825348.044 683963.6438 98514.0906 642332.8917 213211.4005 112615.8217 795752.4025 688083.5003 38771.46422 750106.8476 4053674.35 597724.2081 3580974.536 43244642.34 6561134.212 124024420.2 315485.8234 249446.7889 57727.61781 66747283.12 16139040.25 48843.44201 98680.46279 26325.98396 24169.56219
2-Dimethylamino-5,6-dimethyl-4-hydroxypyrimidine 598753.4706 842283.6773 7791612.523 541378.7926 612505.4841 721669.8415 1144625.489 1595722.522 1600347.11 511534.0005 753260.3195 961052.9098 1055745.741 972528.6365 1352542.044 258533.5517 332458.2679 350011.9431 721931.7744 764789.6186 827548.764 2423142.287 2843049.117 2778154.398 809339.3776 457885.5148 1018007.233 9947166.175 1188887.572 1181987.622 4888975.355 1325912.316 2144316.888 1298268.404 1540092.831 1874721.995 339161.2739 1308645.647 496302.2716 838388.984 435462.8675 619076.6879 1298229.365 341815.9385 378083.7399 980790.6032 203333.5631 234313.6107 237555.765
2-Dodecylbenzenesulfonic acid 21250131.72 62875954.51 9896108.993 10833021.4 32216568.69 13072469.74 3508248.573 3664254.469 24068353 16672705.57 28098877.8 8518964.655 10045829.77 4501707.601 18692540.85 4887465.585 9510671.915 2230264.557 11047448.72 3541434.251 4434938.418 20344555.18 4850977.072 8703096.548 14442459.38 15489807.28 21921977.57 14189520.38 14435888.88 7848903.81 3731698.811 3352510.778 20889581.81 3428597.029 4465971.182 10518035.66 25214419.3 3750629.538 9704316.651 4299901.627 15617313.64 1813787.553 11113260.57 11108392.24 11377136.21 13356140.97 5289706.241 1895689.488 1976779.004
2-Ethyl-4,5-dimethylthiazole 1288732.706 754150.9489 210178.4667 532256.5802 169056.2804 444561.61 602339.5578 140430.1293 46176.32495 318261.9452 357901.6317 312333.2989 159176.8329 33483.63341 114763.4457 516020.5106 700609.97 200276.4421 1420971.68 421661.6457 409349.4666 619020.4883 1110340.11 67367.32628 1042016.789 486889.1046 39342.21792 74957.6222 110373.8851 16517.53137 2890256.845 534062.7689 49595.95116 2045966.22 294868.0362 423604.5022 292387.29 99713.58707 192419.2881 40588.86998 153841.6188 477628.8143 49310.69531 234136.1513 57576.05015 39066.98955 98870.93688 218941.7592 54381.65722
2-Hydroxyphenethylamine 1515642.103 814956.0951 612370.0091 333484.3487 445292.3754 1757112.917 350509.8214 729272.5666 234908.6737 1870107.758 514795.9554 1159784.508 791461.8618 474336.5837 1025697.659 772890.6227 358108.8774 389047.681 241582.0674 251983.3374 119402.5953 2613143.223 1790165.149 1285743.354 1277382.318 1202492.189 797271.4351 1328023.625 2337783.066 1431977.777 964732.5783 548623.4114 12809348.21 488545.4205 1700441.322 1291130.862 320246.0998 407402.4167 336323.2063 622321.6084 1232607.335 797234.778 1911255.572 113782.5223 724842.6754 3098298.793 110167.6522 31653.23359 53642.8457
2-Isobutyl-3-methoxypyrazine 173496.9248 160159.1869 458343.592 165128.4521 183108.8685 357797.9476 597145.8835 362188.6438 268098.6045 523993.4688 192305.1845 424662.523 507936.9457 4621363.709 265423.7084 865575.9973 11245476.58 609679.4 431568.3217 153385.9307 334570.111 1163420.104 215138.6394 86719.71645 1354236.79 212266.8802 342308.0913 284969.296 1154431.078 299620.5329 2111593.825 537506.6837 644028.487 713906.4304 275271.3191 350624.8314 398594.8807 92210.14918 907195.2474 346341.3915 761240.5019 1030531.298 222877.9778 1594561.957 147177.8588 144672.3351 363048.4386 1071090.157 344942.3165
2-Methyl-6-[(1E)-1-propenyl]pyrazine 11860175.37 29911155.64 146685.4934 10355841.08 51319590.05 23129686.97 1511061.755 13355214.07 508431.1109 51638733.94 31992186.46 71475948.04 308396.2009 133107.199 415335.8101 10151593.34 19095621.06 207894.4335 32175293.36 32058061.43 33376682.67 7680940.399 1595766.596 948669.1052 8530870.892 15810566.5 132988.0561 13624144.3 1778830.72 415153.1923 172876.2573 14224071.75 184482.6845 20255242.26 54649936.9 62342429.69 6523408.632 36544012.58 40309579.7 64563458.8 14322199.86 12963085 231304.2685 3694108.16 12669266.31 155193.9013 123879.0032 63948.37746 180196.6918
2-Methyl-6-undecylpiperidine 16471360.92 8337569.845 9439538.969 12411093.37 11514081.87 7733541.919 33670343.92 16681502.78 22556400.86 10336241.59 29792244.72 12884218.34 11186618.27 9848633.42 23454413.73 4471838.608 3823354.501 7570973.015 18852946.37 19693063.15 12423851.75 50244685.72 29830714.57 30221796.72 27228172.93 18549798.04 26519382.94 14470658.56 20993261.72 19914944.53 30111955.83 39577310.83 16683842.31 23160029.06 11932599.22 13387698.97 12547196.2 8282998.644 5968229.695 6127694.782 33632831.47 21405384.32 15864019.96 3393768.365 4061288.949 6840020.142 819941.2705 2006134.28 1762389.294
2-methylbutyrylcarnitine 572959.843 824543.5361 130299.3324 1394670.857 1739815.893 1447772.664 8920.683663 169165.934 104619.6963 516562.5049 380394.9994 953018.5338 58230.0532 47039.18372 74808.07903 1827267.694 1221160.459 36688.04824 757755.846 1091300.783 1512978.117 65410.72488 78162.03225 77768.75027 862115.2093 865202.2553 57202.34925 609657.1492 78896.83387 78693.59351 1022949.453 222574.0554 200186.756 220409.4411 1025372.997 1451703.024 998572.3784 1136097.097 1111230.226 1068650.943 166668.7345 223245.4397 114729.2705 2524417.82 111729.8097 78206.23854 123418.5465 107083.5577 120686.2935
2-Methylcholine 109695501.5 148788912.8 177534306.3 150585936 120736181.5 171196809.9 35818415.82 114044713.6 102728733.1 160321053.1 166212163.4 152185676.1 133738779.9 106740736.2 140976879.6 80067566.02 92450216.82 107783185.4 158719356.2 151683111.8 182594652.9 46260973.3 40057131.14 145914965.7 47114682.21 79860035.35 149687822.5 246158815.5 135946102.5 101630543.5 63535423.34 46411152.41 200652300.7 75184024.03 121213068.3 176972599.4 119551279.3 739360820.7 117574857.3 259122634.8 71036239.53 20661606.24 134367117.3 182743823 329039722 91852570.69 13020150.14 37454076.47 19067884.85
2-MethylpropanalO-methyloxime 975618249.7 809989707.8 1471692387 862394099.1 924550498.6 1397120106 1528256298 1485051247 842654318.1 631812187.5 1911943191 1230629265 760338947.9 429518284.1 746534796.3 575538531.7 710020239.8 1239094812 1241282222 1116449196 1281982046 2196805414 1419972722 2364860933 1744513251 1519600058 1979920282 831504459.2 1510733011 1141239900 3634694628 2404764960 1723518782 1616974136 880785502.8 1497880543 245157712.8 727307629.1 596722955.2 584756489.1 1681144616 1289943472 1207579375 538776627.7 507669047.9 2928613649 259014507.2 65450204.47 89243589.89
2-Methylpropanaloxime 2091119.859 3169953.45 8070809.086 1395409.727 2190173.348 1199839.285 2230919.654 7284141.512 3992180.39 2220802.469 2467931.103 3673180.98 4686448.162 22537586.87 2827739.97 1887839.273 2979675.726 2303403.915 4178759.019 4951764.038 937480.0115 11066530.51 3167191.376 4136330.665 5850247.305 3105203.127 10841564.94 2759321.16 2718140.57 4722021.623 7891659.606 11125041.57 5402960.11 3597592.066 2000725.338 3141843.185 1463621.706 2594556.224 877626.178 793607.8796 6666426.88 1443166.03 7618151.963 1095802.065 622151.9422 2342698.122 1543351.472 660551.3251 751764.3025
2-Methylpyrrolidine 372893622.5 257635564.6 256593612.5 369820128 429858978.5 566945904.3 531030333.7 701816157.4 261549270.4 284353321.4 736302758.4 704575964.3 362626259.1 193580791.4 148518049.7 159668027 176970150.9 408579418.3 504411251.5 394288444.8 301329020.9 348986192.3 358892244.4 368525069.7 143327430.1 1149760951 671601495.5 227303484.2 996647684.7 639696713.3 278576309 621969465 518134843.5 644357510.7 170860964.6 609306834 51113068.1 155692973.3 209301810.2 94776175.31 583700240.2 220256242.2 268178989.4 93067246.94 145148086.6 288264266.6 2173513.107 2856796.263 13631991
2-Pentylpyridine 27033655.6 38132727.87 19774523.89 39068486.56 62396611.51 31929955.3 678025325.1 251912580.6 31498323.75 58132113.18 143132488.3 73624114 150051644.6 44066257.26 94860006.99 7690159.545 5459874.99 9459608.862 20708653.89 20224421.46 69987545.19 52091003.92 334514761.7 92326202.74 316285672.3 149786510.1 63108964.9 101718533.6 102857066.4 133621045.3 279408138 88535710.57 105863088.5 161502663.1 139111158 104424092.2 12274674.47 11981402.24 16073967.16 64524266.04 278793227 220276017.8 113616798.8 19943033 26699370.2 49460904.67 10722767.94 14033282.75 5944093.596
2-Phenylcyclopropanamine 928627.2782 4041630.117 518824.3782 657455.5398 635965.8194 2258248.062 1303123.288 1700886.447 440563.644 3775760.385 1648138.08 1710496.525 120998.1937 296096.2495 348879.8723 1306107.255 2673721.67 995884.0866 3261964.868 4472151.37 1342269.988 1213648.583 289615.1306 172733.5285 993143.2533 4549701.858 293256.1555 1077632.058 764658.2266 178331.5978 6661581.382 982855.0925 433095.9659 892213.189 662935.2751 1309036.54 1767606.771 1774133.87 1842399.057 845601.5936 1023712.555 1395327.099 333361.7685 603986.8876 2301802.066 184561.0664 223358.76 83131.44452 47592.92456
2S-Amino-tridecanoic acid 287780.2044 467410.7108 514194.9271 587919.2768 1447707.614 443162.3276 4016954.185 970182.6869 650242.2352 507237.0753 1772066.884 937383.6189 613528.2823 863951.6116 1783866.624 497638.7949 487640.9925 335272.333 1194806.807 666068.9029 760107.2263 1046118.536 1234525.219 3091018.689 2263969.681 522436.3889 1168052.017 713100.3873 1131001.56 414740.9525 4037063.527 3954053.411 2827571.908 1162912.796 3774566.908 1022994.575 371270.8571 1137743.173 858237.2454 829141.7254 1581393.61 874335.5963 688926.1673 160054.6725 498791.3079 397277.1043 192845.9054 209093.7713 87856.84191
3-(1-Piperazinyl)benzisothiazole 19505018.18 15260406.61 309850.9878 25715712.51 5611258.865 10778096.36 39273370.21 25007401.99 1757590.485 4268881.163 34591709.22 6557736.566 51425837.68 18676369.98 8026666.379 10879869.02 12148066.5 329653.2424 10179221.86 7939031.778 21534108.73 1882568.035 27330447.67 955858.1149 14639902.13 15060405.74 2851798.8 11088080.91 48391645.95 1835846.563 6738124.034 49549494.71 1394117.05 11846116.3 17262658.8 3170983.124 5756152.269 7489492.443 13426392.6 7824097.468 8979738.491 21543970.41 2424558.252 6587259.677 8243587.809 1664303.207 842514.1178 256224.2961 156265.0479
3-(7'-Hydroxy-4b',8',8',10a'-tetramethyl-5-oxotetradecahydro-2'H-spiro[furan-3,1'-phenanthren]-2'-yl)-1-(4-methyl-5-oxotetrahydro-2-furanyl)-2-butanyl acetate 10345.15015 34698.36203 83509.02918 58668.32331 123360.81 56722.4545 114890.3548 101753.4919 280388.2968 72642.32456 47380.73099 30197.29626 13295.13851 96223.456 101213.1107 78982.93539 28152.04537 20768.73139 52480.8317 41965.11509 37890.10296 43410.6761 132045.4302 64311.55426 292307.5705 82204.79289 76315.20975 42077.21278 242919.1068 86434.66891 30840.51101 687698.4393 123574.5097 42266.92324 19108.96887 96289.12037 31627.66784 33025.06513 46470.2112 16091.72885 141512.6599 23548.47431 779494.9673 1569.430204 5579.551942 20501.6663 1929.145035 5834.944636 14846.39256
3-(Isothiocyanatomethyl)-1H-indole 308592.3669 615152.0694 312646.1566 8279681.129 617601.0637 341462.9897 10156456.04 434098.035 55229.961 851181.6697 2104319.57 861402.5046 8298786.458 1162277.963 2422191.815 13623385.24 14255201.17 36591.32132 1800686.555 279128.2743 543749.8782 2605549.803 518219.6956 135406.2409 3076058.698 1555209.632 44121.60351 946178.2011 304797.1174 21774.63851 6945873.729 3980633.796 323072.2157 3872249.564 1028659.237 654296.8804 2043121.702 1617065.715 2207644.538 1777694.462 1900909.377 7067885.427 47462.41728 1139638.414 810305.4587 519959.1228 358951.1022 17778.02415 18693.51932
3-[(4E,7E,10E,13E,16E,19E)-4,7,10,13,16,19-Docosahexaenoyloxy]-4-(trimethylammonio)butanoate 512663.9471 863711.6161 54172.50107 791590.6015 442170.6386 266666.8646 72053.07363 86032.1571 160694.9297 677018.3368 659517.765 575960.9617 43303.79685 50436.20251 75850.15754 336895.3392 463712.9243 28235.55825 566643.4729 654713.3093 638279.5806 71373.10121 324135.4933 29394.05889 1119171.187 2106544.511 88730.66824 134327.9647 74726.46006 122952.0396 319626.5326 1405990.457 42330.0255 636767.3825 1459082.679 476008.1477 286969.9145 1503914.218 365749.3951 954710.3802 142706.9274 154972.0312 66611.6875 777358.493 733633.5384 50045.3589 107737.6517 28549.18716 24976.166
3-[(6-Oxodecanoyl)oxy]-4-(trimethylammonio)butanoate 11631669.8 9960398.084 200420.6046 3404107.874 17091362.67 3881469.954 13385908.17 12465649.76 1482816.711 7047171.462 9042241.188 8338262.202 13120648.64 27325182 10100687.64 9818729.733 5567307.321 206252.1541 7788637.706 10328711.7 7820974.039 6038802.398 32391652.65 289319.031 5884304.078 15096669.77 1063624.827 46738408.02 51387698.36 1374719.228 9275837.317 20260283.2 156285.0686 13194523.32 5357756.019 7260703.583 6713589.26 7075593.264 9115410.068 3415571.785 8531705.447 13116007.08 304451.1642 7863690.79 3878190.407 248247.4743 463242.1898 143776.4992 135192.8914
3-Amino-3-(4-hydroxyphenyl)propanoate 564898.0964 552098.0873 18045.83735 1294572.84 372951.3461 595517.254 5132.524828 418640.8975 31893.35599 2079987.678 605168.1488 571626.8995 17714.58945 36614.68294 32174.2306 2470650.483 2757078.978 26005.67411 778492.5721 660078.1872 282501.6907 214929.3451 4430.468546 14120.73997 4033.098834 207730.0562 20159.18982 144687.7465 13337.03847 26439.68327 7954.197351 6501.179595 5456.717203 78987.11384 260018.1112 421354.0619 371236.3609 693978.1224 533573.5892 323164.0529 5660.370678 4736.483062 50266.07089 6064693.089 2181843.939 10370.60403 36107.49192 8100.367911 5712.488155
3-Amino-5,7-dimethyl-1-adamantanol 29767.79625 80221.02352 45280.19427 26493.36534 62584.42791 28495.03009 45153.08647 555055.5185 95330.548 31256.61819 7047.043263 68258.42769 37122.885 143358.5834 248534.1877 62392.58823 33108.61014 38543.07252 257035.411 20665.2803 42899.9202 194577.0759 91345.56718 78623.66324 67934.58881 106425.0488 87314.28859 23360.64 81398.96777 141545.4306 387946.5553 586626.5004 319506.6772 52756.24812 43239.73155 65185.38456 57334.94614 87071.56806 41030.77054 42059.12874 81151.71534 23410.42623 149591.973 17899.9217 8389.335592 69449.63164 25303.35603 10980.78845 31050.8986
3-Dehydroxycarnitine 982879071.7 870205567.4 984629241.8 732857301.6 889201987.7 1293246795 3359639841 1071244881 1081737552 670064827.2 2234706783 1136539930 773407239.4 426849144.3 709466693.2 489827962.6 797211915.9 827984750.1 619674158.9 621422269.9 996522849.8 1225601818 2840410496 1196887969 1279356531 1521310445 1553002756 839356580.1 2046002154 1241728063 940577514.5 1898548267 1412720462 1198307256 1834303446 1151118993 176554966.8 678755569.6 626172678.1 503022431.5 1826392761 2688118367 962062810.3 143966264.9 484349822.8 922385431.4 28834126.19 82475490.88 57314864.28
3-Epihydroxy-2'-deoxymugineicacid 1350999.761 1715684.704 3762745.103 416875.3702 964211.7893 4595115.544 1591224.572 2172143.85 1685927.772 743148.2764 1524708.532 1682447.346 770696.7787 1143587.533 1539478.89 2617875.749 1812801.431 1586902.641 2696271.523 1780453.432 2223286.432 3701558.91 1607924.331 11388129.61 3439298.582 2269738.116 6145880.729 702549.8129 2371920.12 3367733.161 7443848.085 8927320.319 1404565.689 1335056.039 841324.4467 1235155.488 1522440.274 816994.9143 920515.9805 936095.4699 5058606.813 2403029.56 2369510.136 233182.8071 472118.6825 690372.072 909567.482 807918.4655 627399.5223
3-Guanidinopropanoate 1062443.663 2015184.006 140206.2897 6140116.79 3834068.694 2587660.429 2136166.735 5935535.663 194560.0152 12450701.25 4382409.796 1885159.462 608779.4355 660830.7248 480436.7108 17825363.7 15934966.21 74329.35905 4593607.1 4439368.906 3209448.811 27435032.93 1855167.34 327293.9544 5872796.633 1831930.064 109494.9601 1239932.206 1172868.959 146309.1503 34938701.8 12221676.61 190823.2658 4331809.17 4261170.46 3059997.72 4387622.595 3440760.391 3413413.454 3924441.093 4275489.216 5546450.929 118893.1399 35597570.87 47730125.5 78695.53181 126193.2662 30934.3383 19362.53022
3-Indolepropionicacid 2687459.195 4700030.588 283411.1281 1176460.889 1051714.176 762574.8019 2476602.896 1116966.949 194149.6677 2229808.096 2551770.439 937679.6217 724421.0474 320397.5703 700816.6771 628590.6377 517297.6808 149360.6247 1069927.822 1078519.807 1635091.514 483985.531 1676644.476 784233.1612 1913419.164 3548909.224 210678.4107 668583.15 1396769.613 548886.3231 4124208.273 2505752.027 450789.1432 3528735.959 8944273.636 8425319.5 1189848.876 2471245.797 1271549.721 1178729.158 3426871.831 4286443.415 1122218.489 1741314.794 6567250.631 118294.3916 393436.8034 85616.78692 44280.28241
3-Methyl-3-phenylazetidine 23104.88842 67464.44624 111343.6729 55108.57502 136729.3973 65943.31385 63100.04579 148110.4656 44454.76866 278056.7516 53231.91339 23213.77342 20360.22733 212087.8798 117211.964 336888.6035 49352.26403 14416.14206 8834.286636 51030.61397 14658.50506 30684.2396 102328.1966 77664.2089 635067.23 59002.44142 67861.71245 63552.32728 275875.1323 129246.2604 164389.8406 80518.43087 129456.7395 48942.96584 30613.34168 328300.4661 52799.32197 86438.07688 37297.94787 24252.02389 101842.9214 57259.00641 2164909.616 4625.446767 10440.86198 135505.3849 16300.34521 12310.88287 8396.540339
3-Methylcyclopentene 13511175.35 16175037.17 20610112.9 18923967.27 18140944.51 18947902.47 21771437.11 18841424.68 21737980.21 13474263.35 5940649.881 22997438.34 24723133.1 15143653.85 43447192.11 12164536.72 10919898.12 11129546.83 16955038.93 16924081.77 14914227.49 3821774.845 2322893.519 4299949.967 12943044.98 8972822.519 32132447.42 10400182.62 23656500.95 7554117.775 17155264.37 15530883.04 6875714.216 74193458.19 24255642.43 28814336.33 17059509.71 12145593.02 15987490.16 40517223.32 3315441.533 3200134.814 74991686.66 88433309.67 441367258.2 78670161.71 9972279.391 15527380.97 31620043.64
3-Nonyl-1H-pyrazole 226531.2502 205616.5029 162462.6881 305590.2512 243198.8881 133608.9588 998780.4003 203692.268 399377.2137 242407.422 1532102.17 3130014.493 133571.6794 49875.59829 254314.6312 127864.3186 105697.4385 57506.08231 217809.2405 151746.3373 293946.1505 297887.5425 180695.5501 1279649.37 1234965.602 89668.60818 180475.3245 215432.442 426549.4417 460134.5605 190595.5913 123694.0572 179112.3633 4633201.84 1367852.214 1323248.149 1016070.75 2264772.937 861455.9458 330072.5401 405254.6294 233796.2577 299778.7948 329233.8117 4789194.962 140234.1209 141629.4897 67260.10011 270696.8839
3-Phosphonooxypyruvate 39870.6449 156572.5176 189455.6151 74581.65709 146333.4735 138924.5848 66461.40496 149903.0856 183078.0663 354942.9733 144869.5878 89006.73305 90401.87909 148631.9367 120250.0131 56578.97824 43178.28791 84169.48059 126442.9422 89430.63191 111294.8494 312746.5151 189447.3278 516168.4816 272387.6934 71054.16838 208821.1538 102402.1505 81535.7179 230570.5142 397009.9752 1055348.726 523876.1867 197470.2444 107412.4207 82776.35756 27063.21611 55257.23746 58726.75541 73957.51808 147447.5386 62159.00462 111296.332 32138.0836 97390.9381 713574.0198 12754.44251 18072.50696 38481.84063
4-(1,2-Dihydroxy-2-propanyl)-1-methyl-1,2-cyclohexanediol 1607600.873 131729.8032 520435.8894 268460.3501 98349.29435 254920.5445 433441.1805 1278936.017 544145.6018 159733.3803 1623772.56 314263.5491 104075.8339 2612984.087 357355.9586 94970.37645 139114.9617 706185.1193 809274.5563 250192.6833 386410.5803 1361710.484 4686365.995 2803520.804 2364875.812 183024.1447 164091.248 233454.5523 3866052.403 3774511.917 1253594.835 2573236.108 1899009.743 2733842.911 155180.2783 367842.2452 76252.28088 300584.356 106716.9567 215597.8988 560063.8396 827690.0987 831238.1445 4310210.625 153926.8382 268810.6239 390316.2153 204878.0544 158646.4561
4-(1-Hydroxy-2-{[6-(4-hydroxy-4-phenylbutoxy)hexyl]amino}ethyl)-2-(hydroxymethyl)phenol 2434173.565 11986405.92 58794.66623 2776784.625 1815080.26 924048.5283 133721.5857 26837.33392 448879.0789 1314599.044 150436.2579 1934058.955 198649.6093 7808.978879 51344.05423 139509.076 26070.61383 42202.33707 1462881.575 337479.8417 1485451.826 1442381.516 57631.80485 302744.3316 5596369.505 4785749.343 200539.1322 75385.98325 11912.98262 180618.6891 19567529.29 3659455.364 662993.3968 2115992.056 555983.5228 1233256.554 2345085.43 5662267.337 3837307.397 2071917.322 2139096.677 4818833.339 100678.1591 15744.63894 2064586.549 201312.4056 112381.3763 8940.582561 7833.969665
4-(4,5-dihydro-1H-imidazol-2-yl)-2,6-dimethylmorpholine hydrobromide 1630353.314 955050.8904 457153.7758 532467.8259 580854.4326 467149.0107 103493.5442 705754.3305 428490.986 672007.6014 759315.3563 1174400.387 300991.226 132887.4726 310648.6138 409377.3478 421496.1536 156230.1169 3132068.059 5953457.852 594898.7067 541265.2109 344678.2302 78149.76514 260188.9217 761683.7107 332578.353 869038.7907 344783.4045 404395.9631 19434.40409 152198.6295 247407.5983 1416549.564 1028661.239 1444326.076 989497.6983 1107649.985 248772.4923 1028852.062 482015.4603 2290689.063 474854.9251 473511.322 754509.8162 564003.5439 36689.31953 213192.8799 199376.5534
4,4'-diapolycopenedial 46005.00419 264957.9752 6797.542894 253170.0663 102730.4354 208260.7514 602757.7357 281734.7869 59810.91864 153999.6717 314850.2655 77659.37882 38289.11347 55782.08343 1273441.371 22452.15412 11992.31827 19597.91885 88839.46775 76147.36232 281492.1295 102962.8347 150275.5437 11667.77192 1434251.55 361895.1601 392904.1215 144277.6582 337502.5598 180377.516 498896.3252 278062.5097 10871.72554 105379.2396 204712.4959 47271.79413 58111.28854 1302214.513 181371.7929 2422476.411 183110.4928 430140.9404 50709.71162 59664.48131 82066.16066 4110.79152 47879.25364 14390.06584 4978.142195
4,6-Diamino-5-formamidopyrimidine 52262571.09 139275344.7 320562.9381 40622031.07 120434603.3 51381517.13 12579336.68 4220425.832 680151.5848 180701804.3 19517113.28 23398862.38 10494242.85 19342287.44 9306722.706 205778342 203253097.6 135502.9189 96203186.04 93920515.36 93244942.88 12989727.32 3208255.904 1539996.131 36659714.96 10156823.27 576794.1699 7517034.004 9517991.159 163854.8064 27916691.34 10551849.84 324595.8168 69951756.3 17184881.55 22081527.3 191424564.2 40575286.84 153043774.2 45858872.19 15618938.04 33868578.14 111701.9427 166980451.1 442619147.7 256899.947 312998.6519 115922.9947 113063.6988
4-[(1S)-1-Cyclohexyl-2-(2-piperidinyl)ethyl]cyclohexanol 5612762.243 4073931.031 5156432.239 3980797.827 3337083.067 4909537.09 15992688.38 9096218.928 5933597.048 4289679.982 12816367.28 3382291.501 3921613.897 2088823.308 11275637.25 1496510.432 690894.1697 1387080.27 5990615.92 3326005.86 3698468.928 12240684.46 9201965.546 8597378.502 8230606.225 6172482.243 12201743.49 3299417.004 8810652.101 7151053.466 13554369 10143233.23 11976949.84 7389449.436 8455656.024 7329632.933 2617737.696 3512361.939 1818033.1 2887849.298 15362719.85 8620212.271 7265684.119 1013066.297 2247048.169 4971274.188 657504.5002 527635.8127 628980.7747
4-Aminopyridine 17919501.03 25850107.43 28967069.11 2614171.113 11041260.06 10890061.96 6456354.075 12176158.73 10849990.73 36830020.05 12183870.63 11831124.61 5120649.205 18275291.07 7235261.348 15800849.38 25157151.89 40858551.69 13484802.55 11998111.88 2462132.346 48949337.1 8537652.549 13814380.7 23457081.37 24119452.58 27850778.08 15707412.73 5944237.93 18355167.91 25987981.42 25179985.41 20650732.16 9504667.408 10039749.55 11782244.22 2717549.822 24863649.52 6489422.003 4013342.97 20974774 3058079.287 19984705.9 1222777.693 2077409.236 15767872.1 3026270.459 1221805.542 1031761.426
4-Guanidinobutanal 34410838.35 23884731.64 3471756.088 33116266.08 78526976.06 20337194.3 359077.6737 35902268.1 2339526.679 83292771.45 14811465.4 52181832.11 4358346.039 6419546.38 3962451.913 169586432.7 155634232.6 3696259.787 30191801.52 16859477.4 27412445.14 4409341.5 247697.1585 756588.3588 5835060.691 28835264.18 1829605.833 38990630.22 7871254.003 1028996.955 1943434.208 293242.275 564231.2355 5362397.222 20330388.26 134841072.4 27840145.56 102008994.8 24746307.68 19821162.54 575116.6414 241593.8055 10662091.84 138174002.8 33839449.5 2716415.516 5820674.822 1590207.022 451735.9166
4-Imidazolemethanol 31145.45533 190247.4636 96352.66614 78176.41863 77492.61916 114102.6589 231296.1117 89515.8186 286048.0529 68836.9142 1372218.462 610605.6967 130612.5482 42062.29295 53373.90731 447900.9474 9264103.187 333166.9809 233150.4254 165906.493 73682.45859 17665.42248 418591.5122 1712719.809 61667.35547 1018005.306 193653.8053 109116.8035 284103.0891 291046.7919 11163.26534 55446.68283 410466.6306 379954.6154 141200.2118 88966.82903 127510.0025 132342.4001 287302.1661 20914.35473 137702.7642 81462.10792 59537.20842 79455.46462 212917.411 100748.6545 256304.544 221393.4681 36780.77339
4-Methoxyaniline 4461666.624 2774724.062 3882731.164 3068347.095 3397676.902 4219732.949 7388673.157 5798182.775 2676726.611 3359071.236 4379790.426 3171354.606 2970337.409 6490091.645 6071065.151 3172441.773 9252531.131 2253039.476 4920645.041 5928282.466 3923270.393 29081710.49 7748089.296 5913337.838 6336486.078 2540874.643 22321097.67 7476911.714 8905596.529 10222480.31 41099276.64 3093938.806 3469159.099 6243991.199 4224704.602 8304917.536 2349745.737 1942602.063 3539276.658 3818164.13 5557387.262 4567612.16 3406675.691 10848989.78 1794787.322 3253241.07 2573566.22 1732538.721 2157167.049
4-Methyl-2-propyloxazole 73175.92123 19217.94328 25570.05712 50089.66729 55672.60849 14462.57646 399956.4684 111085.5644 55135.83632 59052.43277 900980.5496 30776.69568 105338.4918 42366.56049 49804.24195 34338.85936 78552.51687 71618.3149 23104.84426 460648.0393 43229.5129 1604102.048 294394.9112 397487.757 226515.4648 80710.17437 28226.46463 29894.23108 54773.64878 19608.28492 386727.5989 242125.2036 344065.98 169041.1698 210353.5388 28279.50092 96860.10803 165844.3029 61707.87516 134476.5969 249221.2733 43346.32237 273462.2897 33946.45963 34129.47412 71984.1554 41481.74897 60844.6698 14321.84872
4-Nitroaniline 11976281.49 5273570.942 54096.06948 2325209.336 2515461.216 579628.655 7218177.318 14207796.76 485427.6607 13828151.26 8828687.071 1528207.405 7298144.908 7472198.022 2060768.29 11108755.02 11738893.36 111831.2946 5672724.433 9836334.83 10114777.15 2525359.189 23443193.17 300894.5794 4156626.968 8213994.977 329467.6229 1326403.142 14674318.33 311818.7987 243603.0683 4850788.676 218866.7204 3301300.552 1114347.297 467137.0616 4031436.698 3157714.486 2524242.914 1156426.047 5995043.406 13419418.09 342934.2158 6000316.097 4944987.38 761555.2317 247738.7938 94761.94101 49145.78471
4-Trimethylammoniobutanal 139728.8309 1654357.844 2416933.271 60548.13024 705295.5995 927183.7454 3078054.347 260575.6768 508380.287 317259.6343 855522.2198 95929.85819 147551.3844 3353292.039 349056.1572 279901.7462 216503.1917 100370.1963 92015.46722 285318.3835 220144.3933 685404.7867 308050.6505 861383.2333 447594.8604 62695.1771 963926.2185 80254.91741 440754.3913 27770.19879 161804.3334 941987.9624 1272697.519 404415.4939 498662.4699 92878.99938 218028.3331 111027.3397 161436.7142 66657.52249 1241187.834 1156330.845 209791.652 165655.9054 203132.9379 485104.7265 476321.0783 164450.1095 185222.8184
4-Vinylpyridine 4890744.535 6303329.16 4821994.043 6759735.91 15303244.42 12292159.57 8712797.223 19215536.6 14729742.51 7452413.1 47002898.07 10671426.29 5056614.573 2934474.765 7037094.165 2840847.412 2018276.743 3764409.867 7252903.61 12610853.41 7518185.553 13435654.47 14938598.78 15741253.51 10103627.93 13292098.72 8541057.442 5494188.747 16421355.45 5942985.869 23622886.61 27219641.49 23287646.82 12404711.16 13496728.67 18319147.73 1681070.488 9527788.83 4838198.537 8094533.208 20430248.23 22289250.61 14072189.02 2648761.737 5764319.171 8225477.568 887046.8216 222513.5336 212991.5674
5,5',6,6'-Tetrahydro-3',6'-epoxy-beta,beta-carotene-3,5,5',6-tetrol 1259026.409 2689821.592 2458137.085 3176894.089 7728258.517 542410.0218 6859099.403 2152295.098 13564016.42 1105856.857 7593247.949 3004715.372 9683669.384 4657979.736 11237920.03 21781818.95 13374921.92 1630317.021 2138902.172 4678637.431 15486407.95 11544504.8 6190420.102 2083520.35 14572760.16 643627.5122 7444846.976 14600611.21 4703370.176 8486321.975 1301039.806 7421143.589 6074899.489 3216086.96 321387.4347 6131725.63 14167063.59 3899622.824 15357517.18 263867.2974 2101766.672 13191045.31 8589477.493 8424796.545 2619583.842 5522287.212 282636.7087 371631.8807 818799.986
5,5-dimethyl-3-morpholinocyclohex-2-en-1-one 18675374.76 23869882.59 219405.618 711427.3408 1598802.596 3508790.24 204557.8568 975097.5444 382603.3903 8023118.714 5777174.74 8725946.178 163829.795 486229.0373 320504.0226 13278507.99 3019479.569 113084.5215 8501900.172 5209670.865 10063020.3 86602.27939 279045.8838 410604.5256 4923004.221 1989699.33 178226.8101 811109.343 586497.4402 364554.2914 130692.4475 16616291.51 207756.1427 14420783.02 43070521.33 6222774.976 25329361.81 29121284.83 29787086.72 46510792.87 5997228.188 10854566.74 299675.6754 15941727.26 42426620.96 189005.9213 376232.3344 78845.51878 74325.4212
5-Aminopentanamide 1474050.252 40167.54388 36276.37294 87731.85642 102386.5171 45496.4578 424465.5905 85400.06471 94529.04968 57324.01903 99016.05994 40729.235 26895.09048 29469.8563 14939.76669 42247.21367 11540.66328 231883.6954 56929.23515 28301.4104 204323.8218 45937.17001 55569.9523 187880.2807 554281.9009 11416.58529 376613.986 129963.285 17877.80833 55493.05027 390452.4756 47133.2232 26514.0106 808646.4972 142666.887 293353.0877 70874.79097 152679.227 128062.9919 41325.20112 102199.8345 557283.4896 41640.51021 34772.87327 5810.346691 30403.06892 53140.00504 21779.40886 29186.62816
5-Methoxy-N_N-dimethyltryptamine 10880977.93 20249367.61 421332.7574 3976379.759 6803762.466 4002419.831 1133239.927 6699162.433 609300.0802 10928276.9 4424288.502 7472265.638 713218.9444 454929.9455 821568.8666 9478630.817 9642806.115 183815.0509 9950568.606 17930142.17 19897848.07 541120.3889 2136857.788 511663.8167 3813623.862 2171023.302 258386.8727 4204605.463 1531073 422457.5172 944620.9049 21227582.18 117536.1358 20677410.83 80529421.79 8961633.699 40693808.11 74982411.79 42532700.54 28115240.51 11767810.89 19868214.49 430213.8511 184608465.1 231351339 252601.2559 550850.2187 214242.3056 159302.4475
6-{[2-(2-oxo-1-imidazolidinyl)ethyl]amino}-2-pyridinecarbonitrile 3902540.588 5804209.999 9358738.688 20863719.95 5028723.047 7781436.181 57404.76989 3279037.847 4985292.533 26371357.9 1754378.464 5733720.251 8549799.12 1013286.144 4152535.632 7829301.484 3293806.316 5635275.626 8330852.587 6739968.821 9917380.964 591508.6173 1384914.576 786422.0199 3592107.32 2205317.402 3716112.027 10900393.71 945838.7041 3947412.745 5095.635923 121139.2616 211300.3856 1291452.899 5065215.649 4478901.538 10643726.84 25338382.86 2671822.163 6755505.2 2756612.148 74648.73254 12402942.7 59314741.31 28470967.49 4990925.69 2418394.088 925008.9721 500863.7383
6-fluoro-3,4-dihydro-2H-pyrano[2,3-b]quinolin-5-amine 19105820.31 13639045.83 307540.6936 11236292.52 15034626.7 4423168.827 57849119.4 23840333.9 137985.6968 27412161.29 20239594.03 11380447.29 99762443.79 67720411.13 37557935.28 38984110.12 52640725.95 188981.8418 26247041.91 12261921.71 27865002.15 25606210.08 33796714.51 371845.2255 12480920.85 62500848.8 275759.3274 44275099.77 33099469.7 818462.1042 31845487.59 29706871.78 1176480.734 21758966.43 3413514.725 7892429.675 45548634.16 19119093.73 36088194.47 20976354.39 14522469.65 78458020.24 464914.8708 9497788.974 13368382.55 447035.041 668248.8102 68560.51406 38881.84494
6-Methylnicotinamide 17337039.65 9128217.52 522441.5659 6780126.56 11099157.36 4885380.592 12734050.96 13458422.2 907113.9968 16898235.77 22673031.89 3287582.255 11106442.41 32902692.95 7736260.241 8675574.026 44817177.08 658633.6233 18778080.65 6506317.432 21637460.06 22005854.75 18086170.34 947827.108 14110645.72 19995401.62 834557.7142 11092590.99 52066998.49 1535763.796 24753497.75 11318877.29 355653.0767 2387363.228 17213774.01 2545358.179 21144254.96 7749304.282 9917790.461 5633063.129 10203078.22 9400175.079 273408.0387 131799702.3 17717087.41 1386833.268 338358.2847 284105.614 281677.5733
6-methyltetrahydropterin 1045202371 1723673624 1119615.711 427778138 429623092.4 644626534.1 148965968.4 92669898.63 2072252.509 549932910.1 231276688.8 245699985.4 101776701.2 165441590.3 90763526.38 399223406.4 542917781 500970.8308 642276085.5 445757725.9 638901581.3 25896644.54 47049445.89 11910443.54 341893794.6 197170175.8 2598139.63 95372967.35 96950518.72 1378985.978 80654706.43 401124740.1 1298046.051 574222300.3 269352913.6 107516641.2 810880841.2 378782086.7 833254031.4 563622446.4 313582223.3 254546578.9 623015.0052 824294270.3 1142824327 979041.1739 1198849.907 410338.1942 404257.5234
7-Aminomethyl-7-deazaguanine 5220246.598 833436.4828 502531.2289 724557.4458 1494189.858 725271.3041 1533997.363 1206840.957 2186508.445 1397141.527 4856922.841 308189.109 345941.729 262596.2893 1032080.377 3911824.297 13703137.51 122793.5455 1420938.512 1730697.574 612254.4298 355423.1538 1764196.265 1004995.274 2362098.949 1952139.318 1112138.483 261566.7598 1604949.672 817037.1927 670806.1659 3542431.146 3583934.264 1898799.927 5186356.49 284319.7229 801631.8047 828093.8666 671697.6216 448596.4326 4704227.475 2916646.784 460235.3129 11933268.78 7102330.95 498408.474 314147.1827 120014.8245 111005.2099
9-cis-Retinoicacid 5433753.927 8836909.457 246825.3055 2228967.073 2158454.192 1424985.178 1303103.185 801735.6335 159005.0509 11184252.81 7443240.649 4530772.182 926825.6928 310629.4943 469084.3662 80969468.29 68775876.96 124112.7738 4889330.66 3963781.758 14006427.91 702321.1387 1429929.699 703368.6854 14871812.13 20711146.52 264532.9045 885167.7923 140281.2523 1425133.257 6224744.569 13160790.71 410822.0376 15346199.07 3725336.381 2712105.834 18216470.07 6767066.188 26182419.01 4627539.884 3304819.053 47407732.12 270937.5305 4200911.13 4265192.043 124415.6459 426086.9795 48000.34608 47039.75869
9-fluoro-17?-oxa-dextro-homoandrosta-1,4-diene-3,11,17-trione 113249.9256 42737.65713 17077.19915 80315.35447 11035.88562 47447.94561 1559276.198 280521.9212 62952.34202 26116.68625 187147.9936 154379.272 56078.21624 9146.157719 399352.4056 43687.68834 32764.56452 22733.34378 26967.19086 117659.0245 54864.03417 383114.0139 866844.4791 182471.3608 242767.8814 15538.0505 25616.51035 30802.99837 208143.1254 185908.094 85412.02821 28182.1083 97716.17318 182895.5908 57483.9776 23890.58754 89225.51062 11287.10705 26734.60846 145196.5414 256023.8449 249913.4564 256292.5509 26583.05207 15538.87275 31780.173 82811.62031 93438.43004 26769.8249
Acetylcadaverine 136118.3215 35621.39027 261609.9583 31588.65944 237173.8068 102595.9874 45834.48321 32392.12342 50319.11526 53609.69336 166522.0327 32403.86801 25350.78108 55023.58053 42588.98071 15340.57482 355192.3962 270491.5582 123575.9892 102295.3993 120901.9847 228601.6389 609251.3688 167241.4228 115260.9875 424593.9706 966031.5342 50286.89572 134735.119 48805.73004 809213.671 513048.756 193565.956 56191.60692 178299.521 119213.276 32162.43599 29536.87726 71568.54967 28421.69663 863969.8451 27186.4691 162041.0661 72271.2447 22078.01021 204722.6004 17623.72546 4229.398627 11391.04516
Acetyl-L-carnitine 37170.92915 49255.46464 25556.09027 99240.58436 76221.03262 140197.1246 84981.50062 59298.29474 10170.03831 66940.6753 40321.37391 14632.72894 12419.39194 96509.6813 14583.052 5865778.955 561289.3894 20350.62292 424474.7464 198164.563 27735.60399 44820.62072 45348.85234 16751.91814 66793.94 39117.19315 6714.004431 44869.49612 30483.2973 14965.29514 197171.5381 215451.3203 14134.94953 66457.8108 25508.55014 77247.10044 108970.1369 51606.76467 343080.8137 10799.91792 29182.08823 20272.5813 8880.390753 15160160.52 4730234.935 11135.87254 38570.70737 51637.77514 6983.82667
AL9450000 108789.3958 412043.3876 1128209.788 148467.386 439047.5687 136264.7957 339118.6471 984236.7991 966979.1899 429144.6555 578835.4702 283247.8037 205379.8131 168413.6249 1181460.191 278476.088 51305.66669 345342.4769 322747.0007 695983.8066 101305.7601 1489153.528 266332.9413 1741378.272 355740.0762 124376.5179 1050351.916 151216.5129 684465.0385 1594992.718 3794720.669 1245040.998 1510433.771 197216.822 72935.28687 130943.8265 307624.4531 247693.5452 68807.50199 106532.7062 129626.2125 209665.9245 950711.4955 154932.9762 63765.72642 226874.0237 167709.1496 79842.70542 116423.0604
allopurinol 1404104816 2306445117 2217632.928 3155913560 1693431186 1605825169 234154541.1 314693525.6 2787305.92 2995935551 346745974 519615454.9 247241919.8 440442904.1 70903524.18 1944239165 3587026318 941874.7419 967372795 1959503234 912354861.2 158400398.8 151778186.2 6656571.785 1120038119 406107785.2 2382185.695 162068634.1 166503118.8 1119621.701 324638209.9 878263043 1015082.595 1295922230 932970624.6 177932032.7 2994376132 1347357858 2678609079 1494302368 635997533.2 541513643.9 1323053.734 5592431223 3606696286 2356008.92 974151.186 375265.8554 354107.0225
Amfepramone 2530082.547 639604.1838 328935.6939 385889.9376 422455.2971 1239843.479 693406.0593 461095.2122 232371.9093 958935.4196 249596.6703 156365.9509 200059.8149 279652.5778 280673.9449 128976.0262 204731.5514 2805355.185 665801.5557 410371.377 1140887.659 114933.3375 300270.135 426727.9631 252157.1238 81507.20894 233953.8766 1957502.599 173101.3378 355365.2639 920702.2588 169371.0529 162109.488 657822.4805 155005.6462 956707.8324 163409.1889 1764755.382 206500.3625 408833.1567 371517.4549 526862.017 255792.0631 2129496.826 214194.3472 202184.8688 265066.9994 142270.0921 99428.00571
Amide C18 219016.9155 463784.179 2045434.301 246252.6084 332812.4418 480520.5481 889311.0931 1113230.06 667496.4921 222017.3976 1046711.804 544347.2353 1399130.408 422991.0993 1951039.085 418656.0923 207046.2731 260358.3395 675112.6886 318100.2219 397900.8664 806092.0331 932977.3143 457159.749 774103.6652 755564.6288 4078142.208 252586.8548 403505.1238 1163526.393 1376348.392 408650.3222 799796.2224 1577041.649 333018.7312 535151.0026 158209.9365 180024.5165 231314.2008 138223.5013 745166.635 2598536.558 785396.1134 343903.6511 214467.5426 86718.26321 162908.1408 120746.7027 87942.1823
Amide C22 4122859.155 1477202.206 909620.902 1568095.687 710689.7902 1491839.009 3814267.383 1404528.334 1116130.053 1209402.166 3562122.614 822798.2415 1708935.9 637316.0843 1673900.999 409992.1934 400430.4803 887226.7343 1788311.445 734942.6206 2167093.086 450466.738 17763966.71 1276500.398 3072306.507 1051747.382 2304019.01 1448326.23 3865722.933 963132.0508 428052.8143 4079311.469 2635019.809 2498485.946 1501382.567 1648469.399 736190.0678 1650470.822 721906.7588 1178324.116 2912893.734 2792294.024 1569327.845 255420.4514 1267866.311 1114158.884 449447.1238 556026.6983 309202.5078
ammodendrine 1625620.887 1584899.241 881148.3537 980858.6901 523999.7126 4983910.947 740919.1196 579755.7363 1423522.447 1568786.742 6345461.733 1294897.4 604396.3014 739994.67 504452.7043 744291.6174 640231.324 791247.6925 2975735.008 829765.0426 1514388.053 154271.7598 380024.5719 2478894.97 2426970.013 2653562.868 700140.7769 2123419.492 865965.9719 476240.039 285701.8002 1618047.184 1532824.766 9240012.033 3382948.069 5445016.198 636861.0572 3506234.206 866493.2392 2010744.01 1375264.624 845175.9056 375303.8576 8366945.703 9112553.652 417752.32 187655.6737 291256.2502 239289.1744
Amorolfine 57060281.31 16511963.64 26811718.95 24273098.08 14815651.47 23112644.25 84807132.35 24331853.27 15803601.21 16027372.88 30866776.74 22985746.8 28783827.85 19931220.95 35455556.53 18404167.98 10519035.03 35145073.62 27969475.32 30291912.43 16071168.88 36587753.92 38173384.95 112425465.4 27656546.96 27472802.12 47826557.22 35066469.39 70029669.47 49362924.81 45347910.85 33130076.4 65132573.55 26637498.95 11445218.48 19994079.62 30110300.78 12619428.39 19356472.4 6665168.48 50213335.52 15816884.9 36277599.46 9122771.995 10539342.69 13914228.9 3860767.482 3606351.489 6862111.176
Amphetamine 53710019.94 34300476.67 33936184.67 54140318.2 45029738.26 50311565.94 30587925.69 39103790.38 28547806.44 33639386.7 81316813.31 26365232.01 69284074.18 62136628.36 75803846.92 22508038.69 19487024.75 16384925.16 110689295.1 126477114.4 91781876.48 106673921.7 65757694.15 31166535.35 53395918.72 88613495.76 40462683.53 26352328.42 68688391.49 49672855.64 114679536 59689402.26 53899782.95 43383450.98 33869292.29 44285004.87 35434899.28 36297738.42 44240035.97 59071342.02 41664609.82 56472189.85 28962705.8 42902371.72 64275726.88 34667783.06 8321957.371 9908126.379 9747822.441
anacardic acid 672891.9792 3564774.027 116899.8602 343920.0236 261637.8887 266903.9307 564630.5703 180862.1342 110186.665 1359981.267 1323683.516 1400763.615 308247.4466 236652.5666 114102.0499 22442730.11 36325028.51 62763.60839 1283300.949 1654984.607 1993218.035 120559.0965 515308.8964 112101.0433 212388.401 2104044.486 239369.6857 94934.96653 60892.2003 396230.1112 538579.4542 3183097.535 1137750.827 2520715.532 740829.7986 163542.2818 1777331.479 3609528.767 701828.6858 233917.736 854176.0047 1843507.036 202787.976 717665.6804 1138308.42 254868.5513 245718.8801 28890.92085 7263.354884
APM 3409190.762 2724160.837 1435110.74 2704203.699 5384202.603 1723058.485 14898934.12 7466452.227 3163122.28 17664905.51 6175023.411 2938037.981 4177980.105 4392322.931 8590158.778 12942444.39 8568539.863 2912455.569 2507123.923 5497455.157 3738395.429 531125.4015 18569395.77 11238276.22 967928.3876 4180770.141 8119306.472 3110924.08 8217004.938 12225351.71 671885.6134 14066909.23 7348352.24 11840389.48 13740570.65 10073935.51 2727656.942 4927983.984 3363619.125 1750830.184 21937903 10414989.11 9020843.786 8495019.373 24627838.89 4298269.04 107391.9798 1285333.956 1034629.395
Arachidonoyl Serinol 1285333.26 2744396.865 98089.78971 497501.1928 727749.5247 200787.2003 1008079.935 347952.6453 275073.177 637415.4708 234960.7932 109845.4762 270564.6108 876981.6079 2079527.343 268391.2755 167512.0589 41029.37412 698263.7992 1221116.974 539908.0427 1380651.686 464476.7208 593438.1583 673032.1557 232031.6454 152205.1619 427921.1086 702575.4968 137210.7959 619868.7786 208282.151 122152.8687 188826.5874 348151.0704 162389.9331 725281.7081 748699.8794 268576.7373 1095930.741 295361.8682 245991.4936 87310.64858 254648.5291 228349.491 81734.08592 158675.2505 40031.34482 37044.66502
Atagabalin 31771310.41 46028263.63 2834703.349 26950170.73 42099097.22 24164104.88 3921105.66 2687295.111 2452452.439 5862689.635 8213331.848 8527435.842 4344594.855 2640241.333 2033715.891 13468118.66 8288302.373 1828556.804 46646748.6 35584004.2 54298559.7 14927641.14 5711596.09 4627270.682 16727224.78 12598104.76 4281638.919 2280502.021 4053814.375 2441502.415 43156387.91 18596084.34 3911071.455 11131429.55 8542691.165 11881381.64 27605721.21 9445510.622 23499604.79 10735134.94 6195936.984 10929191.36 1760205.879 29035106.85 12485177.78 2453557.103 2613597.698 939967.6337 731165.9992
Atipamezole 185612.1552 282288.65 168586.6027 345508.3025 190670.7673 162384.3849 388836.4645 318250.4373 66036.72769 154722.2326 883231.7486 724936.5575 180932.59 95271.69464 475119.121 247476.2411 159560.2443 61750.03777 308971.9946 541446.7511 176432.6915 167640.2566 320124.803 1113656.931 843928.496 657077.9824 245874.999 840011.2333 605247.9502 100067.2018 2636338.107 179914.6214 172501.8261 9776597.432 1959687.172 197726.5239 345090.5074 302144.2485 252523.1704 1583430.748 560092.7547 1564897.698 49980.58351 604461.9055 5437457.756 130366.6656 157560.9235 62124.06979 53277.27407
Benzamidine 6425.041031 45135.86155 487980.8034 35301.26469 11523.61046 126345.4732 211225.2449 6749.143093 65285.47997 24633.67923 11333.63543 14888.84057 45928.3787 113171.5661 19070.21114 39215.01175 59841.80954 5537.391047 211771.5255 24390.81736 42722.87477 71418.59473 8611.95853 658329.1187 198483.6647 4858.561235 64484.1629 22718.58034 51876.71981 27865.18407 43227.41371 49912.54221 22612.0571 20454.61491 16975.98845 54841.53978 55581.78055 65171.32689 48595.0295 38127.01063 37917.35228 3682.229166 42830.19445 50044.18703 54983.12734 20681.16284 12779.49276 5245.808347 12033.9745
Benzylamine 134801068.2 54949725.51 56144818.31 37473013.78 78818008.01 62772890.5 139353065.3 74973358.56 73426619.97 133934150.6 47792684.51 83349053 34097407.98 223994048 254819248.6 82018258.16 56177975.83 123384847.3 133087362.8 86438433.34 107058269.8 186957096.6 101428891.7 148062372.5 86856772.56 71096982.57 227808028.4 61431998.86 94576862.42 70125748.75 198939878 95889657.33 103047624 78157528.57 40242058.78 58837789.91 110516714 50520516.55 86276390.24 57134894.94 135326577.2 99568834.49 127247372.7 93849592.97 148275529.7 58313097.09 15616843.73 16876599.03 21408553.67
Bethanidine 161114.2332 136383.6104 126790.7961 299907.8739 186268.0684 204663.7494 2400113.791 4369956.305 263204.5756 208532.721 364054.6854 149422.7435 285652.1855 259463.2679 449456.7512 167502.4269 209696.2462 58698.60467 354011.047 265250.5336 365218.2567 231428.5239 1045027.192 101187.6011 855421.0826 2126403.364 136418.5462 310457.0854 694754.8434 175790.3362 142047.5662 1442796.607 115891.3805 990619.4764 421329.8367 554050.5499 1103193.824 418014.267 1832390.853 822759.475 2675933.29 3887525.863 160174.5673 242383.9268 554832.587 111444.4833 202936.8813 49957.64955 48279.98472
BORRELINE 297888.8212 367889.1876 7553.854223 110031.1767 81440.43734 133208.1577 224945.1884 151883.8421 40099.82963 206528.4995 612803.7263 309240.4277 795723.2364 927570.5709 109077.4223 1137707.87 1783108.163 19351.31508 501252.8423 230480.7113 235381.4226 348355.8866 893452.5667 24302.31616 60779.71328 197482.4938 87112.93344 691372.7125 457989.0713 36191.56649 193408.5483 752404.004 97981.57224 133824.1408 34282.73888 20323.01144 1031050.97 222236.0721 253329.9681 248920.8213 198642.3414 2353922.2 10043.63626 7267.620746 323444.0994 30209.52412 69781.89039 5551.549314 2643.326154
Buclizine 1357313.135 1144873.043 77805.59561 972045.7327 1758778.015 272379.2683 28585356.96 4068261.36 14636.4212 1724652.385 201485.564 190297.1814 2165513.264 2205653.486 777776.1103 23732511.47 12138388.57 30512.37962 2474164.133 1906575.664 4275722.606 1044439.923 7264163.552 124432.7111 1891065.667 998355.0016 67309.83945 372468.5991 1157015.454 89530.27815 4778994.498 2964192.347 214566.4305 7080330.045 1807578.187 1246078.64 1152950.53 786048.3491 6116487.516 1417350.542 1200702.818 7451405.018 117149.4224 126577.8016 1683176.742 60987.96761 231957.7194 77784.84965 14069.45875
butoctamide 1199633849 805836931.5 2147100.719 541764542.7 733808285.5 475526815.6 592754682.8 593351687.4 10202522.71 1484665632 541329403.3 352009230.8 751123869.1 933784395.4 308439199.9 1033782989 886094481.9 1250534.16 639481049.7 467363562.3 413788961.6 844364431.6 885035783.7 8702258.132 709382361.8 862160573 5089010.85 351892457.4 1150118521 3301692.803 878114862.9 2010212625 5204536.022 810137542.3 1119382454 272435145 716481482.8 751914683 603657083.7 777317149.6 1610708037 1586097347 2610710.608 1534495757 1109123274 3311604.399 2293983.582 672024.6999 596420.0658
C18-Carnitine 1303878.276 4096328.622 283039.7465 2004447.94 1165875.218 991057.4852 4285153.905 2164481.727 716283.7396 4894198.558 767650.7569 745514.6165 8867553.908 10388933.07 9001157.444 1567212.689 1121791.157 145255.0635 1447245.355 2162914.024 1825016.504 490925.4324 1311123.82 2200934.53 2605518.889 1895996.758 589165.9849 2274480.934 1503593.545 365080.512 4149165.754 1353838.882 157429.3226 1486717.713 2014190.286 263108.676 5536849.794 3641008.768 12445957.55 2651009.678 4863060.868 3313053.127 88039.41291 4151993.563 14665741.86 235743.8444 259565.0958 111227.5798 101257.1872
Candoxatril 462496.8389 565790.4104 707981.4586 3043287.354 1272729.335 542032.695 9032397.432 8398940.208 73919.67235 586823.5296 4042491.476 1187620.009 1109621.982 249612.1534 836232.727 1655176.353 745281.7277 76715.12693 327143.7622 688377.2238 5269320.088 7327922.984 5877083.029 304271.5914 3382549.373 6423137.076 130752.044 1058112.571 2881881.495 171562.486 7001861.341 9650271.76 580307.0221 13085328.48 3267804.148 607071.7043 229818.5935 4678115.206 1383742.972 4927729.691 1627443.084 25119505.48 221566.0265 829005.8079 2293369.411 430827.2361 263982.3632 30148.93126 21258.35806
Capryloylglycine 1880175.89 1827807.968 614172.8153 2366096.54 1658418.764 2553660.898 2512658.888 1930584.807 1342373.655 809722.378 1935883.582 1538576.882 6224308.973 1912171.441 8844867.402 6073778.914 5468265.031 573040.502 2402001.348 13232907.31 8244472.123 6978055.678 11045149.18 680935.527 4296190.278 2212182.745 862193.8032 2022786.422 1846246.155 712531.3855 4996425.871 4910011.431 1588392.198 5666857.742 3013918.342 2585398.361 2364591.702 1825126.089 3897324.297 639806.6481 2992042.39 2551032.175 613962.7968 1538029.631 1010875.573 381455.1353 318402.4568 323124.8899 155083.0243
Capsi-amide 66074457.46 23064897.47 64552456.76 29816775.67 34261467.09 30260260.44 93639033.56 26494662.54 27981209.76 25879983.46 40010279.26 38465130.7 37896258.3 45792977.23 51180398.8 16700216.88 11648603.42 21929731.48 57413912.14 16955198.05 23174525.6 31396796.91 79184305.65 78185360.58 39409536.44 36060766.22 33329636.29 36364947.79 103891129.9 72525169.37 32250748.18 74874570.22 65103888.73 54829398.45 26352698.81 36843219.1 36794110.09 18915619.11 17720213.96 16618706.66 59586581.41 41172902.28 35371818.42 7494351.256 15349805.38 29115465.02 2853570.559 8860215.092 13918658.36
CETABEN 3623507.718 2600153.274 2405083.401 1861605.473 1744869.359 1757632.933 7598017.057 3256880.75 1025887.126 1402980.89 3269562.496 1048347.851 1799127.612 1763933.506 3616856.366 1433773.23 2879987.498 1119648.842 1986496.894 3007494.686 1411680.447 2301166.374 5328454.12 1779252.205 4409588.214 1240581.168 2021738.018 3539367.502 3051525.923 2489471.064 2375687.235 6409527.98 3827845.485 7439872.646 2939486.518 1639497.589 2418130.018 2066918.192 1270175.759 1477737.14 3206023.819 4589289.199 1314911.061 426501.6962 1052848.133 1510639.048 649492.1665 634499.8941 561071.902
Cetrimonium 10218570296 3264252570 3974848951 1738997865 3553418534 2090092244 5445195660 5102979695 13933067478 3107766124 4903858367 3444178370 3111103066 6992132810 4684314302 3104548059 2045932710 3781345783 2411119621 4401518212 4611345318 928738219.9 4568664739 5994559634 3495272751 5038157325 5394820056 3367671444 5925245994 4567933070 842198355.7 5632421821 8024740449 6206881811 4622770117 3020363199 2984759284 2083752212 2612782310 2636719505 9699088085 7058310910 4137887642 1442416784 8242593303 3157580840 296845400 851812154.7 1126334314
Choline 27451328315 28365106292 14880135075 37600957270 41242150986 36054161623 25823233372 26205175200 18689471119 24346524595 44366904477 44285847332 11342690222 7669135950 14227368347 18283720000 19359942587 7653474247 24473621515 23032927198 24241672895 74591024561 35393531426 27823031672 28882495736 34522046659 27268887244 22783656524 31890790220 21173766468 52908490389 35350044280 32177785736 37714524460 37083943122 46963004311 13359388864 33624791481 24929591659 30754404628 33087653836 27342302437 18895063193 21851071644 27693009805 22617888130 168239836.1 326964706 797669535.1
Cholinephosphate 19013359.4 23988319.59 518647.4149 55499225.96 11043512.53 34607493.47 297454.3848 5661282.173 853916.1387 38868502.38 2044869.674 19730340.29 2358684.507 452169.699 1733016.715 34520683.65 32716926.4 251216.2602 30728750.94 31128724.95 32378221.39 996114.7789 507520.934 417093.9508 775231.7881 13244458.93 420575.1736 10986990.71 1567038.429 511691.5686 306141.3342 513633.0096 341563.0412 7170295.923 47068597.82 18396710.15 33639522.9 45187514.02 34789070.47 21067430.01 1175403.284 686374.7405 608141.2147 41411664.1 37098179.25 390115.511 1025073.777 184140.1551 161321.5572
Ciclopirox 439303.0887 273279.3378 761884.4058 799589.0827 768487.0959 1121626.816 2231550.389 1754428.629 1206053.237 6410544.604 2633360.077 488365.5186 1005778.104 731162.0119 1534010.605 595769.8565 770544.4125 487135.8352 400144.1109 767920.7375 131809.0102 711981.7654 1270776.048 1267590.467 740557.4785 368089.3472 514600.7646 307580.1764 1156811.623 410033.301 1244406.581 2234155.681 2494321.188 1436476.156 696228.9053 2868398.853 1269650.07 5254949.706 174864.1335 377245.8476 3959003.318 689210.8904 886073.8107 2846673.286 586707.36 5367400.23 97960.72094 492769.4039 458674.6244
Coniine 1762986.582 722038.5291 701558.4384 974961.5334 589713.0747 811857.1702 1577671.819 352742.2068 585231.7086 305425.6927 1537920.099 762819.3448 1414793.355 1392510.835 1091274.292 509629.7411 4042532.886 1246600.685 255582.5635 710346.9579 1288056.101 1754713.078 889082.0706 1015071.894 979345.7282 1404232.268 514430.2841 739084.5277 2434075.547 891106.0024 2891800.017 1057829.169 519615.147 948831.3389 948730.1353 704655.3125 607340.366 478875.5396 291512.9795 366339.7558 1143601.129 4185826.962 1293875.91 584888.8581 410253.1789 1140024.744 294976.8505 569561.9325 480732.1574
Creatinine 31367166.24 109156293.5 20635418.71 74780072.91 80606542.06 86375710.48 9075627.08 15448708.28 13314030.36 115229227.3 32481626.84 44531586.01 32096782.19 38099015.64 32556474.06 97507509.04 93723807.68 34313386.2 62555600.59 72579426.99 88814134.55 36415202.97 19108910.03 2531980.157 14133613.29 43301743.51 41474325.71 21267807.24 9854429.881 23741674.52 56692301.55 61857858.91 12309892.92 76394943.1 64267062.47 20942353.33 103483846.6 86640033.03 122401384.8 164862519.5 48958637.45 52637933.64 24286072.2 193984186.6 200052433.6 25219506.22 4280464.931 9526111.028 2340491.16
Crotono-betaine 227522.7734 88386.85192 183385.3305 40451.2567 5928.592238 23650.28212 58074.72286 40979.85014 12407.63088 43711.57023 33029.90481 45833.26445 74039.39324 67252.61919 62600.63734 51198.28633 35750.75206 61456.85791 76164.25668 142304.4755 65484.8401 128096.9171 288886.7019 41883.39011 9197.940487 55108.60307 580073.1842 13026.51138 63107.51711 28050.42798 454524.5751 46351.56266 84926.1076 11051.06799 29069.38042 11192.76166 14227.50378 38169.37108 77152.51738 12504.52964 96977.1156 12527.35432 15824.21993 15651.88094 129416.6144 21048.27976 14812.25102 4968.276612 8248.119853
Cyanopyrazine 37517.98588 146003.1631 17014.34953 44677.18463 74333.8588 20818.03826 260011.7276 123069.1019 238728.9473 15915.24453 120174.3662 36308.24559 11975.90731 43923.3846 80390.18125 40517.02514 49445.22411 13477.86317 207182.2794 210420.9568 24898.64171 72883.68255 603632.4313 236494.7291 37702.47856 316479.3352 643776.3716 21590.02747 77179.37198 11166.1812 311922.4527 102424.3231 31901.70008 109010.0313 83533.88027 63571.53204 37284.15957 11369.13374 14253.14566 23788.5419 293003.2235 104947.3988 201702.7792 11240.23672 10414.72731 30030.23861 11589.93107 11026.82945 22453.44045
Cyclo(leucylprolyl) 5967.416819 25073.15856 6166.512349 13641.63078 4070.779244 12515.57421 105148.0252 82668.65297 4489.366816 1641.487341 4206.072421 4383.136074 13018.81085 96760.96878 27074.85343 3196.145249 137664.0015 9202.162796 274344.5756 7064.469392 35366.3164 6662.038049 7767.356301 7827.22876 7144.481752 40155.44541 25249.01335 2674.869175 5614.554551 10246.07449 10373.49049 1168526.133 26583.33367 9487.593846 4812.763466 327763.1978 4017.296113 71067.29152 122848.0754 7158.5885 10037.24411 7054.202574 14800.57332 1777.738284 7090.757397 2800.515896 2642.143082 2777.355784 2162.467878
Cyclohexane 136420.4954 54811.28694 288781.8727 199125.0727 161125.5429 23675.44769 1651082.611 55379.38758 22267.74926 6823.700296 50812.02656 75820.70273 82813.95016 19916.13963 443799.3699 44236.45724 39679.81893 29790.35576 109936.4004 113591.503 78568.01079 45409.90287 360256.4644 157161.5916 20569.86733 29770.31934 70335.29589 10640.48263 21652.76739 162874.1925 383470.3595 51099.16715 40844.05968 551777.7415 142843.6033 9351.632157 17090.59405 11252.17059 78045.97529 65284.56303 16917.50298 420784.4575 106874.4491 3880.034544 7469.842366 47661.28824 95590.52897 10739.41367 6492.431893
Cyclohexapyrazine 434038.1859 416230.5758 165393.2351 414422.5317 251986.6802 684455.8437 167928.2778 880823.9431 123420.7086 322116.5218 243349.8435 819911.6786 166294.5667 51021.0973 222182.9968 478022.0995 237753.1848 223133.9557 763995.1998 92292.96185 452433.6508 291031.1295 663910.0924 562630.3369 701586.9276 846942.6223 1216410.134 290050.8998 333634.1245 245606.9301 2292639.274 2240696.312 420585.75 228813.8159 393960.1307 505088.5313 124122.9093 430929.7891 220330.3212 123658.2259 753654.1216 542703.6754 99133.95788 68062.78273 362173.6083 899638.1506 91204.42074 15648.68578 15195.73737
Cyclohexylamine 21032981.63 31865401.55 42911798.02 33736368.71 31471519.77 30729059.3 107666858.5 64726645.81 25810126.06 23964170.21 45266599.43 49534137.19 32445347.61 71246585.84 66577834.23 35046288.62 25348523.56 30439576.42 28722863.64 30736982.52 21171242.61 44642168.4 35344331.24 45312464.94 75046693.03 43170944.19 69227871.03 63786665.35 64719108.44 104853572.4 62790265.29 66896600.66 51711339.78 115714905.8 44178519.03 32790203.51 16798123.35 48694972.07 16509997 51770314 76935324.59 52037818.01 67835777.43 99889371.29 455049060 84218398.09 19008883.77 16036011.32 28815912.43
Cytidine;1-beta-delta-Ribofuranosyl-Cytosine 4095195.245 6284108.629 175132.4897 21376151.99 8867346.798 8917601.099 153123.2351 6977536.599 229137.6969 14348220.47 18308305.86 18729140.25 275239.8811 132638.7078 296007.6453 140663.1034 134683.01 96819.36074 187412.3725 198256.3504 210606.0909 176978.5011 250340.7253 130179.8457 335197.3759 510947.0808 158854.5949 351309.213 404476.961 174635.8901 1097378.597 128099.4781 182280.293 435120.7314 1246111.128 827271.4584 5916748.32 10838838.08 7037574.161 13177765.17 650173.7244 490364.0421 206078.474 25776587.89 17728494.5 214724.2379 156152.9875 79066.59313 75379.10257
D-2-Amino-hexano-6-lactam 6977559.397 11527046.5 7568386.493 2198694.894 7105775.189 8453086.221 13923561.93 17915818.62 12107085.82 2238477.086 9911837.226 14892892.15 5327939.2 13086900.28 23235431.77 19405850.34 13179364.2 14084857.24 7415895.238 10192443.05 6233912.482 57139552.99 31051901.62 45290872.78 21743259.99 6770408.118 71372155.97 12850226.66 19751424.72 20618523.26 94535819.9 6070307.484 15131603.66 34306037.64 12565066.09 17442167.89 15520845.59 5878162.106 7858936.178 9981632.039 10121591.81 5021982.505 12008919.16 7916417.464 6028142.923 10562483.13 1759043.158 1660180.663 2263681.188
DD9275000 244905420.8 339682820.2 5863859.204 322433619.5 292379170.6 217871086.7 937748699.7 337235206.9 7627414.696 274520024.9 350605311.7 171932212.5 563686962.6 567677752.4 324572558.8 1034295056 739535313.4 15860300.47 254528025.3 202806644.8 366655413.8 251862547.5 685917329.1 7180013.108 300027250.7 355316653.3 9201553.169 363987954.8 572394420.1 10000366.3 451244979 387789216.2 4203372.163 430601355 188880505 107279412.5 356984425.3 201656004.4 438201945.2 221026052.5 341288606 1018358876 3722894.115 1338043697 501532801.6 15948279.98 1815303.326 2992029.412 1501880.859
Deanol 476095.3783 1443945.719 864162.1095 519305.3722 3539092.81 625725.5361 732546.1113 1846237.082 2195445.05 1720818.963 437568.2848 690260.6177 1495314.904 11278608.98 2367239.352 3878175.998 2835751.324 3127038.867 1250833.478 2002445.832 346658.1359 6667515.386 754326.8446 2838157.671 1296077.552 776564.1875 7168780.209 1354221.666 2510979.866 3560106.516 2467464.137 933536.7899 1788751.408 625163.2344 508021.4375 1024555.258 693861.7248 768620.3939 515939.8781 257298.2723 980099.1369 441816.0651 2253292.489 284978.0115 290974.0244 942176.5305 676602.5378 185020.8512 294268.7573
deoxyhypusine 266238.4166 326301.3901 1604286.087 300153.0319 302144.5884 392004.1921 456662.3322 2430497.956 99888.33602 310398.8551 481084.2895 3056443.125 267115.1257 1256616.476 2335034.448 381743.5794 409327.8539 127098.3638 1156966.371 633984.9975 578419.697 47352.07959 197853.8198 761358.3014 410318.0947 617589.0462 212209.5975 690406.9066 1442740.159 61784.26227 18413.04708 276220.0266 352763.9928 310721.9394 351242.412 928458.765 130054.7616 511586.8998 392757.9278 1923134.88 204893.3253 190485.9312 365027.2362 83056.84506 568494.9334 211260.2882 30810.26667 27219.66893 56563.38323
Dexamisole 450908716.8 218215775.9 2375303.464 294338862 508473453.7 135191971.6 1075216934 258501034.2 6518556.225 487899528.8 500064643.6 201616588.4 1900214830 1215840334 772322140.7 812028167.4 652965031.5 829473.3916 197971528.8 161545962.1 319462131.1 301629876.7 584577038.3 3220836.18 721059086.8 309304730.1 7092240.24 584935444.2 844623241.2 5115448.867 1221897017 404597783.2 7570010.033 378145099.3 275839324.8 112974413.1 400021983.3 270412782.1 574920271.6 381858115.6 454183487.1 1640331507 2350674.826 511183847.5 581961098.7 4346511.741 920445.8653 288090.6254 234669.7064
Dicyclohexylamine 9318486.828 8426253.887 15585065.39 7355220.508 6036271.433 10001828.4 12845094.86 9963452.785 12056996.19 6321610.889 5019636.67 9855695.853 3754705.961 25893502.34 9822409.792 47866850.37 12765170.99 47421184.17 6736692.975 4271204.293 28399245.15 32740206.05 10126589.82 33566252.29 11242207.43 17508473.66 21636152.34 9865888.244 6206791.433 34509969.26 24051897.4 10468611.1 20292084.56 10743728.88 3947991.075 9601489.219 6850440.115 4490911.789 4331914.27 3071947.961 12764424.35 12578822.03 6573878.789 7823052.803 3024424.366 19939284.87 8343898.825 3941197.557 3126737.169
dicyclohexylcarbodiimide 59873.427 168169.6579 104177.9052 70281.71158 130306.6413 87568.02322 51366.69177 143810.4036 37151.57113 279919.0405 1463047.648 800322.7692 52519.20246 56756.82779 236687.5299 132600.9451 96123.70462 36786.75259 78084.03645 86551.55816 78504.7574 61127.03139 63590.49425 279854.6921 621664.4233 612741.5752 146476.7162 259508.0463 33608.62466 59613.68652 52630.02899 42454.1249 93246.00375 8929486.206 1049756.845 279325.7059 277843.7896 139600.9169 196057.8425 277923.229 443138.4139 247585.9894 29775.25887 1213396.998 883852.4384 66553.40347 90567.27114 37009.57712 33572.92323
Dicyclomine 1752628.674 1658738.807 3432187.04 1945582.384 1226428.979 1233925.624 2837694.359 4143527.881 1912354.846 944922.4214 2012347.217 1355157.052 1955964.898 1953565.299 3245739.342 959144.1812 813647.5657 1467083.184 4037276.959 1006302.918 1886235.556 2192368.815 1296834.642 6843233.191 1799547.059 2172324.425 2691561.719 1094135.973 5003109.069 2697342.12 8460777.844 3712656.684 2599208.12 4346709.056 1560128.569 866337.6627 793258.9688 1014206.146 1030495.614 473616.8921 3283750.055 1770482.833 1994051.602 2074371.059 777939.8118 1121693.967 240895.0676 252016.0188 445583.2498
Diethanolamine 45825895.37 66222181.58 100203302.7 52877372.93 65158867.88 26642235.48 3992460.013 83392688.84 21303597.6 57968008.19 11829037.68 122336696.7 55852167.86 60388184.31 34294300.58 51106810.66 52357509.23 48390676.74 72883250.5 69178593.27 60532161.77 5211894.416 7348869.884 15446870.67 6423433.748 12983861.25 29117412.08 117434345.9 13479532.9 19731662.15 5732978.553 9302597.287 10335447.85 30946395.46 16904765.02 98553201.88 49077412.97 103347979.2 46570143.74 96694380.46 9879522.91 1722234.734 22886900.72 106490644.7 106494878.3 27459674.74 10871244.77 1847630.125 2649710.956
Dimethylaminopropionylphenothiazine 26584205.86 34918414.98 265121.0216 51579897.67 98473544.74 13086307.48 123764138.3 32526230.46 125028.6928 46841091.69 40228874.03 39638306.19 102057730.8 74995045.3 33672813 89377425.26 245374610.3 147900.554 57711557.16 88518843.42 226072122.5 32190121.29 31391395.2 564994.2348 26284943.82 46321218.26 210117.7639 70983737.62 42182010.75 1216578.737 52090518.47 47396071.86 1061465.998 39738306.5 8316569.196 7124665.271 69755392.29 32654946.94 71209609.57 26131579.27 19192147.74 122914381.8 408341.2337 16772060.39 25296042.55 468686.4989 565571.5924 59966.65022 36267.92747
Dimethylbenzimidazole 133321.2839 122227.5944 99123.70599 112235.7142 99349.23018 76286.21847 164430.3974 148384.0459 138821.7188 615995.332 1091666.754 218054.3488 163533.4402 362351.7307 341702.5307 117932.7565 68267.01459 206846.3954 3573079.038 1966501.423 1886091.692 14907.90865 163341.0463 431980.0879 168769.4151 104651.4931 137851.2364 264561.085 491579.4222 72841.29934 74837.67388 175519.2201 140667.2015 231350.693 176662.3429 107629.247 186281.8043 650148.3916 405188.4421 937662.323 543682.772 1786185.948 76328.80114 503373.654 2197207.835 233099.658 314177.2434 113147.4061 63395.57728
D-Methionine 370993.3124 1421626.918 25141.92562 1767798.922 696468.6141 182362.732 8662.604401 552002.9124 37583.78117 5028067.697 866259.0232 1166915.844 29898.43901 33608.48676 13786.44359 6329347.317 6928965.692 44087.58739 161535.2808 1363942.987 327058.2825 458999.1404 9025.48951 37736.78865 12027.1645 765835.3265 60020.0152 523243.8319 26678.45393 33066.81269 13424.98425 11166.4066 9048.884116 104943.4928 502966.3519 366904.38 945845.21 360322.1835 1283365.815 426917.1527 9553.495325 8626.61799 87065.03654 25531808.6 9213088.768 24149.51649 43372.13293 11786.34005 6364.642529
D-Phenylalanine 30158483.55 72048247.72 975110.8672 89640773.93 74060814.86 43496711.91 300013.2515 29004440.94 251007.1585 50173240.36 81512343.3 71371615.35 4124906.994 3430299.13 2595129.921 157613354.9 138752391.4 451292.0595 47660606.17 38231613.69 48752506.09 124927.219 74110.99001 150226.78 5884511.166 62243689.22 937596.7904 20934717.47 5167391.42 257287.3219 698273.2779 289637.8947 171999.04 41864211.38 80761806.11 19614832.33 52729200.38 100693885.5 53827419.52 48035291.37 498758.8418 452782.7619 883757.3265 80615243.02 69362966.74 454194.9608 3416568.631 1556039.961 435324.5031
D-Proline 1531952.139 2456051.536 492861.6758 2154697.235 1711193.198 1132757.634 35194.09204 380205.0758 73880.83851 11462215.89 194567.0466 560336.0491 215694.5917 170687.8076 82690.92146 23512361.55 34476942.48 2355718.827 1265876.767 1466817.002 1499828.082 940458.0094 28364.99833 74715.31879 39881.44671 581774.5244 110485.4476 888390.5826 56466.64802 84873.73943 138529.5784 85403.51156 29004.94943 325934.235 2363257.51 1172806.062 658833.8059 4022456.363 3305673.916 2387726.559 55359.40872 45370.82124 343681.4613 156129987.6 32210733.43 95676.72382 1986446.353 33179.20643 13906.0046
D-Tryptophan 14175455.89 21827881.91 134237.4403 36266900.75 29125498.96 12746876.49 117367.5494 2101783.275 175631.9342 23371640.73 31752899.66 28980227.52 428197.6227 131042.4174 248266.4796 46535430.55 32033989.21 74211.14826 18158694.73 17169987.18 17377149.39 105765.1208 191883.8602 99781.6527 3497698.288 8714520.125 121760.5838 1365477.891 543507.5526 133856.8013 126449.7319 199669.6907 101530.7454 12598453.23 37356890.55 36929046.56 23757323.61 17455059.13 21818242.07 32159100.72 153322.2346 91783.64403 157957.2523 27785675.21 41860836.87 164584.1507 119689.8267 60603.8154 57777.38785
EJ4025000 4623.593711 109297.5821 7795.082564 19959.96859 84194.63309 4843.161749 111729.9164 44680.3318 48877.95213 42922.45241 27049.71157 3057.780916 2997.329636 50865.66604 32055.9147 42569.10754 6466.490371 26627.97392 39709.67709 104085.4486 8380.972708 77859.17926 42971.39672 24903.4073 14225.21989 87042.569 13632.91587 116577.5357 4611.624809 295121.9499 94853.42966 10800.38644 78294.94688 28951.99137 51355.49275 51947.14861 11117.58488 41481.16683 12053.27194 7455.131667 37150.07141 24961.47804 68451.68345 2575.005505 5996.019868 11145.69559 14520.07097 3349.474475 5595.857851
EPTAZOCINE 29839.95039 82218.65112 53266.65464 35935.37084 66626.40071 44773.94357 293262.5158 131514.823 156545.2631 41950.75016 440019.6389 2363590.333 62888.25776 95088.12264 121019.4511 23268.32033 31251.5391 18734.89901 40066.03133 63048.6534 40139.85297 31254.53965 62977.84533 602457.675 59561.80559 144295.2933 65814.9224 100646.3651 559454.0032 107175.8341 31548.54701 194758.5061 180077.214 2162299.005 274120.665 294480.6115 46308.85029 362993.7139 145501.2763 113975.8325 270830.9067 437713.2462 43836.48421 107669.4667 390899.2563 33400.14499 46307.47318 17183.30543 73523.57173
ethambutol 1530201.508 2300057.573 2954411.869 3846609.745 5808076.485 5689486.601 4208058.35 2590294.354 1530541.063 1589365.899 10133012.82 5482268.903 983664.628 1075466.898 1383924.055 1235620.612 3267090.028 2400333.419 2559815.061 2878481.038 2522266.395 24046837.41 3076806.717 4405093.174 2945388.743 6673519.573 9933921.232 3611123.676 3088830.201 2935834.899 16989282.42 17571800.92 7239778.768 6323359.26 4070714.952 10570803.44 696124.0181 5013723.011 2146387.317 1994800.044 8009410.97 5676299.182 3821221.266 2006309.794 3967411.419 4339728.641 277015.1208 32338.58298 22849.26722
Ethephon 10968228.68 511600.784 634248.3033 530902.3634 13430427.74 477206.8796 548462.8994 6750019.859 712345.3399 406443.3156 572094.2212 833182.551 10666363.72 20094439 776710.0694 524728.3307 814129.5182 312836.718 1319205.609 557493.2815 360508.3061 4815495.418 1186217.414 3992896.665 12593249.99 584976.7778 757004.195 1298017.725 939318.4621 1961595.537 12249917.99 2416525.244 817901.0624 7427714.927 452076.2744 512051.3867 614103.8284 513448.3261 559373.8437 1120094.518 8615549.775 1377674.997 739370.6935 905121.0574 262160.1056 891617.9617 1339422.61 785467.7815 745387.8694
Ethoxyquin 22184.81155 82147.16685 35503.53859 34053.26445 49554.27956 44735.01526 19695.0884 73467.00727 150982.7715 41914.27645 63167.54474 111540.5754 25982.43171 28994.80271 120914.2319 48389.94249 31224.36773 18718.61012 39890.02416 41288.60719 33372.48068 35300.11065 8175.255843 83407.49874 40862.99562 144169.8371 65757.7002 106994.1852 17169.30772 25869.71905 26505.64708 21688.12148 18781.13316 2048392.109 215847.4726 252239.6208 36100.27954 55802.15395 62513.37978 26262.36079 75219.69096 42407.28107 15210.99382 29182.02194 322395.686 41609.84103 42258.9102 17168.36556 15807.25979
ethyl 1-(4-methylphenyl)-1H-[1,2,4]triazolo[4,3-a]benzimidazole-3-carboxylate 8650492.112 12525191.99 2183243.134 6349119.27 4414498.707 2237796.222 21552987.93 27930988.04 46281544.33 2297358.271 37205503.65 17258220.52 2024474.26 1306438.079 9426885.415 1076095.801 1410602.297 622593.3195 4340032.062 7217774.685 10394408.31 8549565.571 26536311.3 17282315.9 25993597.94 66001559.92 19793012.91 5756763.993 45250470.91 10733699.72 11446098.34 22546818.68 11564027.94 17040942.47 53324919.44 6500942.82 4644622.13 10719312.98 18189774.74 21298632.16 45642469.57 27065474.4 2766045.853 908721.2219 1002565.346 4989458.412 5301732.86 6439828.378 1219988.433
ethyl 1-{[1-benzyl-3-(tert-butyl)-1H-pyrazol-5-yl]carbonyl}-4-piperidinecarboxylate 8780388 11538732.65 879777.2006 7335508.937 11394852.42 2523158.728 60059038.92 13930150.45 213563.649 11108051.22 27086843.9 11969043.16 48031066.16 17976595.38 21135772.75 22577856.97 4825378.391 192412.7798 28778151.73 13155426 12645808 50145457.54 37220844.95 558813.2493 31426204.56 51577121.02 211085.2505 19875646.97 44635313.93 437086.8987 117794286.7 40110808.05 794886.7403 64132859.61 8212526.703 5464126.799 80480517.37 17096575.34 26235337.84 12393533.26 37539863.38 328989627.3 358767.9414 4706204.337 15220638.06 755012.2715 645823.6481 67714.43548 57939.21553
ethyl 2-{4-[(4-methoxyphenyl)methylene]-5-oxo-2-phenyl-4,5-dihydro-1H-imidazol-1-yl}acetate 20656370.91 18609271.93 9993881.344 8933158.206 13439445.71 31451638.42 37907573.93 16103813.74 5603423.821 8497674.298 43588255.47 10411458.28 15680976.92 2445735.909 22475230.27 5576648.192 2112906.315 2257824.883 13320404.37 8339725.493 25143598.74 13346149.75 42922096.26 18839018.96 25914381.87 8578834.356 5267261.957 35348895.69 15144066.67 24637730.16 7000581.486 28700045.65 28781086.95 67908694.02 27759354.25 34771775.68 26811960.38 9078052.095 55388591.05 21309107.06 38309050.53 31957592.77 14594668.03 1465772.791 10530137.15 10043679.43 5751881.069 3695925.552 3980062.424
Fasoracetam 2782969.593 2981830.997 451764.0751 3772567.111 2127416.716 780799.2543 2089971.727 781678.6842 2168176.929 944567.4111 674914.8484 3632798.798 742225.3968 698901.0042 1954686.378 2154908.456 21629858.38 281615.9483 2248181.707 1638419.492 2435017.059 437749.4997 1169953.246 568608.7288 1066097.085 724099.9107 674953.4082 846430.5753 2323908.136 2893632.574 694227.2101 995812.6968 619960.5665 4079128.351 1570137.651 571039.2249 1095631.631 430320.5846 797755.9302 979479.756 1371110.546 1288869.508 1622236.823 1142762.421 842943.6283 411425.74 638078.4829 252069.2369 270852.4152
Fingolimod 112825.8308 64086.29765 101582.0916 31969.33431 1914.976699 89893.07888 26851.83893 22419.834 38889.2406 38979.77483 31270.90288 18199.17849 87227.15811 44104.19599 50684.79036 9218.82362 11084.26122 31058.22641 12481.46843 157540.9529 56701.47318 30655.12755 135675.0266 21390.07 20720.93492 19527.99256 663252.9464 34116.351 31991.78383 35194.24095 543496.8825 46576.21297 29066.24683 6941.847483 48105.931 55808.66842 5767.568857 36244.40362 33769.20015 10388.3717 39285.21198 7282.792793 15162.75608 17596.26078 2785.042817 10311.52903 3303.841864 2894.130912 8545.558886
fluphenazine enanthate 205258.1291 443856.6743 60751.08277 71232.99449 82372.31747 213097.955 177878.2567 422101.6943 154691.0047 66927.48095 61777.26762 26540.23417 228504.2308 486288.15 123365.7766 516980.7732 188447.5525 41500.78155 61215.04711 142849.8256 190631.3349 174636.0058 171426.5504 44129.2649 60937.72345 456692.3172 111257.5465 170637.5482 294390.1095 132438.3541 70832.28446 125003.1529 46607.81928 105761.2211 85201.77528 47784.46353 2429723.614 718661.995 848991.8725 222706.9312 301820.8314 146472.4129 30880.55507 46669.49468 437741.2292 53984.49162 66953.36532 27762.94747 24588.66182
flutriafol 44544.16201 122733.4787 79514.82704 53643.21856 99457.8459 66837.16863 254489.0838 126883.6158 28356.30786 119740.4706 362579.4552 564596.5563 40085.80601 43320.21587 180654.122 34734.23437 46651.33831 27966.88218 61436.99089 61687.99955 59919.54044 138839.108 368747.8653 213601.8898 1008828.963 2703469.509 98246.49598 65829.41797 230080.004 41227.29493 93723.20534 32403.535 71170.944 5778921.716 1132913.939 106901.7184 61023.43896 1570664.14 626793.4366 839409.4757 110281.5796 565127.1769 22726.26382 43603.98969 76482.77274 49858.71123 69126.37457 25650.71091 25624.86909
Forasartan 232711.8997 523603.6973 34386.74098 164958.6948 163565.4119 232729.2005 7652.600995 57937.66507 20108.30295 137171.5953 246210.9342 193763.9599 27802.1152 34856.99303 27830.40876 45251.35177 23613.76967 34911.70532 438410.668 137486.5326 224900.0569 72046.90053 45742.3016 90193.78422 1038536.14 729787.5679 40335.97435 261855.5652 107255.4649 32245.98321 638962.0629 320849.6226 70969.01929 1041806.143 366786.6603 100544.6531 1049245.573 176571.13 795919.7453 100085.5679 296735.9995 1458703.823 79908.14677 179919.726 208060.8385 14593.56425 89196.97762 7096.130775 2898.304554
Gabapentin 1129847.438 724916.1276 1114709.523 1148106.41 1004140.872 1308335.68 1158907.887 1974628.433 964540.985 501981.7854 3445681.648 1214729.63 412867.5419 441398.329 854074.8298 1155008.538 712436.1702 1358260.761 2333332.68 2059011.524 1389272.335 2452142.514 1530035.594 6008534.203 1895596.546 1839484.43 908895.2947 999002.0855 1048705.78 1883051.303 1750213.833 9731954.862 1507650.81 1595917.646 1197725.551 2064964.78 1341576.927 1258076.029 1260461.944 419523.7851 1700084.554 613786.3633 712810.7299 223991.4229 450314.0044 802416.7529 246639.0505 148773.1444 96713.39501
gamma-Coniceine 76162391.41 60586651.52 36676771.47 66482469.95 87378588.42 111440914.7 438220466.7 242648052.8 166158298.7 83509795.88 174251248.5 152354374.6 275195163.2 160623233.9 348424066.8 25785962.9 30878002.97 21744146.46 61090979.1 43992439.89 95890682.54 74985297.83 158730146.6 188633140.4 343213717.8 366253501.1 132110512.7 133008032.8 184508099.2 116451791.8 312799514.1 151171966.6 123326367.4 167276636.4 192272093.8 149913200.9 60602389.12 70464785.49 55442169.57 155596378.7 388504398.2 492965781.7 124887450.8 58035625.41 42244569.62 74990456.3 17119315.49 18619819.41 17712608.74
GibberellinA12 151229.9485 254811.1051 976229.7179 199182.4706 436151.3091 781260.7772 1255566.388 503123.8106 172454.1566 86889.59771 785294.9082 376823.28 1056774.543 316191.8949 807017.4522 24159264.53 28594086.59 120594.8999 203432.1995 80147.18233 377768.2282 828331.0942 990121.9252 422802.5632 546404.6035 2061895.309 137768.5912 789546.9571 260354.1691 956853.4578 363782.3294 2193704.006 1008784.824 838304.1248 644935.4738 330063.424 300122.8348 306657.6733 539349.0386 292353.5004 311190.7804 2083918.36 378298.0742 435411.6822 303576.5557 1623559.212 472127.7903 55511.43086 58370.04136
Guanine 90132877.83 158314732.5 278807.0937 266171622 221553479.3 148706894.5 12161579.07 212226006.5 343095.3353 352093769.7 135086003.9 274420674.1 82614626.59 86899708.5 59982330.34 183498301.7 157461613.4 118922.9276 154222288 131000433.2 174955761.1 2752919.393 11998534.64 195869.9403 35416840.02 132515025.3 230259.6645 99022754.64 17398611.01 236736.4128 11151992.91 13075896.15 87880.03058 65907159.89 471631248.6 203772470.4 221682127 288893500.8 235917870.6 314509440.5 3850903.956 16792741.96 315308.0827 470307942.3 391789611.5 215819.5272 863216.6181 185634.2012 88390.0313
Guanosine 1100615.52 3861354.211 100576.9994 10074400.72 9475236.813 1592701.629 45025.39824 2698448.444 94219.84563 1496810.417 5782169.39 2113933.5 111871.1571 134884.8484 102594.0868 829455.3097 579969.9247 54333.45482 1000652.079 2458708.561 2580253.672 143309.7948 32217.30053 104414.2306 464891.6583 3908992.481 79342.44071 217188.0763 649258.4852 77011.88163 161657.43 65698.26273 112690.2021 352110.2497 1761178.868 382791.2313 2504565.812 3341274.494 3439021.145 2356086.385 102029.5354 183383.017 143997.1654 2642080.516 751980.7785 76026.90067 82898.19453 43558.7321 29674.32256
Heptaethylene Glycol 235706.3166 347627.8841 269804.7261 821808.6464 608106.7545 468138.7753 2815793.991 466860.6533 615953.5555 251791.7563 1406449.558 716513.8442 234331.3973 316721.5624 707453.8684 387514.8219 286359.2418 127049.4563 540816.9072 394133.7247 382230.3274 330560.5479 2503050.146 678595.7823 2571312.55 517169.5714 375863.6792 291014.3417 1302832.648 271923.1027 278771.6482 1311636.169 1445402.68 1439559.321 1457852.338 430026.534 775299.4699 977293.5886 1110309.73 4045577.663 832405.2641 1579260.913 933107.5469 235639.0036 220164.2457 283150.6348 228323.9982 279230.9712 166456.7489
heptaminol 1684251.248 656123.9495 1167166.29 949800.6026 730255.4102 407244.4454 1485348.121 558259.5616 173071.7453 571461.5191 1396233.026 464032.4655 156426.0887 984611.0219 947420.323 396212.0345 2763473.17 283148.392 492374.494 472155.6464 1053676.305 1500461.685 930133.5587 259887.7312 1496851.575 2067385.989 579207.7402 222019.4739 1853140.635 139415.8582 1750875.655 1606759.454 360594.645 559956.1309 202663.7043 889857.0169 220788.6489 274485.0016 158588.4345 188503.4223 561358.6598 1589933.979 1488079.77 474981.2025 257977.5311 1437113.427 234677.1961 220696.2534 276187.8683
Hexadecanamide;Palmiticamide 24546456.26 15339554.07 15400576.23 12045625.26 14820882.49 10989344.61 20840216.69 40505754.56 37067655.84 14799398.29 18353206.75 10351643.08 12085357.74 15271846.75 31485571.57 11043930.32 7680623.101 14139900.54 14209127.33 10003251.55 10711621.11 7601470.251 23274970.09 27807416.69 39733554.21 28562808.8 14233139.08 13149296.35 18432066.86 33596321 2759512.184 21224140.14 24621688.96 13246970.35 26275753.72 15759040.93 17019445.44 12888149.01 12774038.48 17145018.89 45381175.85 30033960.36 17870063.6 6703989.988 10185713.87 14500189.86 4780556.304 5503222.772 5961545.195
Hexylamine 856440350.5 1480970993 142429395.5 2265302254 1860299027 624512005.2 99350826.18 1106973225 179082036.1 2267471709 477201494.5 2580411298 428066590 417361921 629937912.2 427412542.3 459110505.3 105236645.1 3247505181 2720322206 3645372210 459417202 223898071.6 153204161.4 431245803.2 1524838641 163499259.6 4021922377 476436825 190675920 696391904.1 94085875.47 65258368.34 464364179.5 1687291804 1530907989 2166781891 2594700450 1179634397 2540360319 158725891.2 121038117.2 259026791 1884134046 2830655088 174810507.8 110935163.9 101901295.1 103168736
HMBA 301084.9676 797881.3693 1739294.189 370864.2196 337728.161 403063.0842 75355.50741 254610.7054 99436.35651 176635.3313 167170.3366 194583.417 1211843.415 317170.2126 311133.727 186283.9914 253887.7752 262767.7793 1058183.224 215106.3471 459228.0955 157243.5978 251017.1595 843868.0525 137125.0493 239250.7855 72502.55779 338351.5946 426948.6943 132743.4122 11981.67457 22036.36568 169101.1553 114176.1018 141453.5067 236210.7295 379043.6005 467526.582 291970.9796 372930.4395 168375.1815 112795.0398 77475.27132 221464.8142 200755.9062 118216.855 35391.26135 40200.27333 27136.2043
Huperzine 390824.4891 942215.3923 162744.2061 725442.4763 623973.3493 747800.8934 262811.2549 228858.3039 459694.2466 2479716.154 3112785.108 683758.5254 111188.0128 143711.1975 218235.7956 792714.6137 862426.7538 83959.16893 2739720.656 1487029.695 1015625.449 106101.9425 182066.949 258977.164 2083035.301 3710558.539 233569.4764 140702.2856 342979.6193 258393.2347 240259.5124 1608959.524 94295.33588 13927923.64 3192350.292 5231076.193 733865.7219 3845249.859 475315.2558 5059609.789 1876691.556 1053318.296 156683.2218 15765773.93 7691759.304 157537.2307 230743.3082 69303.35157 66174.37814
IE1225000 99022.56041 67275.9701 337238.8058 77793.99546 278472.0383 793000.1696 482225.187 64364.19912 187218.7764 481224.1761 2173579.881 112297.3424 332881.1612 242454.3541 394488.6955 542486.0761 291490.84 43906.9892 551872.2177 499086.8516 337798.3002 7571815.505 597931.7195 518434.2869 1488530.318 113034.2473 632729.2805 113629.933 441709.1877 87680.65777 2975500.574 561098.0636 543246.288 767269.9742 564319.835 518905.346 446638.064 130693.516 136884.3748 139410.801 1688981.593 209255.9693 620333.7781 40803.01393 113573.3157 116998.5287 80708.38098 11643.0408 13075.55738
Imagabalin 1071135.231 5035382.159 1479747.844 2852199.956 4741265.201 3836444.661 5863659.535 2227748.773 3398719.684 1514858.247 7388001.72 3304001.11 927102.4689 1942116.898 2124757.743 1506196.027 862481.1114 856588.6715 2634564.46 2344440.149 2422851.357 3495990.895 5336043.951 3576747.721 2314648.407 3782768.695 2792593.234 1928763.653 4277824.088 3679107.019 1839503.562 4089819.332 4537661.784 2754642.512 13095485.75 2970484.708 864140.3176 3301328.155 1409044.949 3485338.73 3278907.666 4093263.949 1470502.599 1468510.728 1177777.099 9223140.453 262056.4326 394938.4046 309442.3859
Indane 2198530.905 5923458.281 1411728.95 2184452.406 3431469.734 3019946.263 2688560.404 3440788.781 4812081.001 2619881.762 7987972.281 2165869.052 597506.0225 3430831.732 1277785.26 2138377.708 2346371.688 782758.5461 5974088.03 3647774.983 4533885.358 3454609.353 6784982.019 1298202.012 2921842.972 5307251.65 4566194.903 1591077.051 3478497.016 1190306.81 7317337.311 5999315.065 1053162.174 1228472.617 7432189.406 1341070.162 766993.6663 3930164.361 2708703.703 7015812.89 7209602.697 4687586.656 1488073.057 755376.6099 700801.942 508672.5682 476873.9743 567190.6197 248870.5071
Indoleacrylicacid 16053534.16 43655763.83 155114.2526 72533801.49 51370341.8 6485246.081 202071.7092 5241282.379 232226.7198 36256641.43 42769897.11 57960455.04 856395.2453 237432.9089 536810.3068 93070861.1 76459876.29 82674.84821 33795500.85 31277778.22 34754298.77 262664.5706 162967.7357 74399.24747 5760487.261 23961276.98 135323.4041 2730955.782 1350697.983 153832.6251 143167.5784 254186.5822 185615.3528 16197685.4 37356890.55 73858093.12 44053756.59 44102016.29 39376246.62 58531324.08 375010.4298 160550.5017 159838.6427 69169911.67 56044162.07 175039.1233 126995.2695 69812.84963 61426.7519
Inosine 24213432.64 33676298.17 382351.327 78176866.21 27638508.3 41058933.66 390555.9885 12009236.73 521629.5053 35105592.12 5216347.035 35095144.59 1506248.874 1051943.944 362659.9238 24068116.85 20318664.47 209944.0833 28083133.69 25852083.48 27388189.15 1299164.958 2723776.84 2647949.79 4698712.126 22133595.54 375250.8917 13763138.43 1885815.979 375458.5161 1850574.704 1680166.21 918341.7253 1966880.168 24027195.57 15161166.35 30309944.64 39815973.78 31209292.69 42890917.48 1833689.758 1634886.695 526311.9217 29703389.46 23290505.37 358765.2524 747190.2952 145730.1657 134975.7267
Inspra 1061232.256 1022955.85 106530.3895 1449293.553 1196829.47 247602.1849 2069984.024 1101264.111 89235.72912 1167448.654 655166.2667 1188222.134 388663.8032 2226690.393 521708.8206 3888810.729 22179583.64 53499.44411 1412443.666 1252047.925 2160097.545 800938.0488 1890918.553 96723.0529 1905125.953 3365807.435 186434.2873 710607.0331 1469500.071 297828.08 1024860.788 961360.4274 796761.4595 2030078.433 1103408.69 775413.2632 1991776.321 1516936.748 1684253.634 369038.4326 1546640.888 8526172.892 247014.1844 17518422.56 829208.2147 177674.2941 598479.9967 25541.84391 8524.965858
Isoleucine - 6C13 308901122.4 792500359.1 9265591.735 396558961.8 494486615.7 285426221 2816260.667 571717414.2 4894117.876 266356625.7 196866457 394336013.4 48321443.81 115696749.6 103180542.6 386971037.2 405155009.4 9007151.867 443225188.5 264533689.6 330153224.7 12108309 2918576.857 785593.5533 21628691.73 254791039.2 2528414.556 588042500.8 93108117.24 8071384.308 3003968.615 1050302.559 180596.253 75259356.88 316634275.4 299679714.2 311654206.3 791933854.9 332616334.1 749598861.1 2092518.671 1296720.739 4682970.493 583696570.1 627254215.5 3860226.223 360725.042 97288.71149 69112.17437
Isoquinoline 38028.59651 105197.9057 77934.35086 50221.8547 113169.645 282797.4131 1286854.727 88027.53988 85036.94364 196147.3242 439314.7249 104292.4344 96810.64846 47424.1816 182168.5527 106854.6031 14570.56343 56834.23288 138954.3272 87820.91288 18241.50196 498324.8197 33327.34801 58497.49898 81630.13669 29653.91108 198719.3852 35915.95889 65191.65601 24747.57168 76289.43597 119268.9027 174372.5224 69708.30469 91544.33903 871593.5682 15442.49167 31426.78617 46022.9191 26772.79762 235994.5365 333797.3502 334865.0534 131666.3076 194428.0873 1023385.592 105694.1276 17427.34401 21388.09242
Istamycin C1 21091226.41 2307341.492 13819612.08 12099434.03 8702003.487 8860680.165 1865922.191 9652911.076 3128307.716 7273655.342 4736681.086 6237732.496 5111597.538 2819750.228 12376401.95 6368568.699 3248779.364 5444290.539 8405176.033 4894908.143 12162951.17 1181645.655 4119460.114 8860463.997 7652656.29 17006152.4 6110309.584 8760604.974 8579899.952 9153026.269 2129539.884 2723806.52 11378253.34 3306596.776 2567332.009 12220578.65 13311400.89 3117801.767 7180229.382 995980.0084 6015855.507 1021144.93 5217298.091 1980629.025 7872343.761 7164738.82 2698003.024 1906201.04 1469488.792
jesaconitine 76532.38931 291579.4611 396796.6918 292002.7188 211891.078 238219.9218 1633828.249 248040.7758 123896.4128 115662.8665 1357552.11 615221.499 1167524.062 145543.1016 1219459.106 31930.65487 18504.27129 14683.75758 79147.99886 135583.4453 582958.6185 359673.4663 273648.1124 503407.7458 805974.3088 990714.3972 112297.1914 1025504.678 219401.8957 1214080.521 85051.33896 461541.0384 419699.5554 1057081.224 296468.8959 951287.3295 768321.2958 252942.2627 304362.0307 667950.3781 282733.3102 5109580.966 555948.2923 120331.5494 781687.456 3799170.038 75588.46649 73488.63745 41792.09566
Lauramide 3786874.132 830437.971 1556830.872 1581082.99 501650.9107 2071885.518 2797691.595 3237902.687 1747687.463 1701099.048 1084997.998 1283440.881 3146877.045 1540203.565 3673676.929 603511.2796 517643.2689 773268.5674 2387983.349 1687488.319 1812749.238 1689559.806 1117995.508 6832177.601 2265996.595 1978062.861 1132745.046 2208754.836 4823678.114 883167.2609 11636595.98 2881792.747 957641.7425 2140196.131 1272055.747 1702381.787 921106.1596 1459056.62 1334608.438 763256.6799 4600972.767 2041369.492 1861764.931 886779.9818 1508618.916 745233.9489 439401.3433 484549.8167 607809.2211
Leucamine 93073507.48 156332828.9 229898407.7 136571073.6 218421458.9 317750909.7 598858531.5 460672380.3 251069583.6 171769911.8 330563420 199661029.2 106335560 173479823.6 179436873.6 74685008.99 102563281.6 138865079.9 183812216.5 105788683 119167711.7 687447779.4 321210546.4 744058524.6 385434206.3 410372485.9 1107816682 120269646.5 348023703.2 402433444.2 375622513 330495069.4 509098785.6 205180291.4 163616122.3 176341093.3 69521065.32 223990229.2 45340243.43 128090595 584325244.2 200527749.3 387287107.7 26042024.31 71430049.04 119903030.8 60665185.28 20957282.38 31853848.23
Leucinamide 11713804.44 11208829.08 11189689.46 13354580.47 12747793.84 14468588.31 12578195 15353339.11 2243341.026 2760356.699 20918687.57 29194653.28 17504667.92 20102310.52 27422537.2 5173367.072 14696148.29 18367944.46 15857351.4 7748833.153 40729440.94 13618826.74 76777554.27 12857861.79 23039410.17 29950294.27 30287045.48 16524832.53 41929975.11 29747234 126876913.5 10696952.35 17539322.08 59056606.87 6964355.416 16633392.48 2390450.529 2977982.786 4923205.547 11463032.06 34487475.97 3873551.191 39385987.95 21757058.28 10063707.68 7007698.231 2338890.847 1907468.269 1993702.331
Leupeptin 49970.11198 149529.8023 63837.68772 217579.4823 70752.11824 55368.52728 396870.0401 53112.31289 60171.68798 180533.4755 61880.9406 149440.5813 814176.9603 129233.2824 127859.1092 32748.67472 35384.22767 34274.49465 211064.2441 38678.69534 135541.0019 223788.4073 307740.0447 58780.84565 53855.86449 146669.6656 130717.0703 399817.4455 103234.7 184668.3624 155992.6411 559063.2406 147025.9761 152916.0433 75703.57936 25825.69557 200969.4757 166339.3223 51584.11991 123765.1689 46771.6613 321576.5738 24720.80488 62838.56622 59035.47635 45330.81752 134184.2934 15777.00419 6124.431445
Levallorphan 3593835.538 570994.7974 601430.2303 252663.6762 461089.7872 757214.8572 649982.2514 283243.3918 357122.5174 1391756.485 590976.3955 275648.5962 1113394.148 234710.1087 408281.9466 630233.0614 1409943.107 812983.2008 721857.8385 372536.0367 632582.6656 513679.0309 512934.0315 797829.7648 1735136.604 1122467.416 224996.1405 1147561.386 979981.3212 202252.3125 465156.4673 514205.9581 178439.6191 452006.4804 239930.6734 746024.9236 388092.5649 221884.774 252325.6906 244732.2993 779758.8741 1513584.63 314648.3639 203036.4027 742874.6457 397639.1091 193530.2357 146680.6017 145397.2752
Levamisole hydrochloride 725342677.9 1085517867 5687731.678 860490025.9 669758913.5 542165098.9 3581598221 1673595150 8663886.35 974256314.3 773034164.6 485160036.6 2932559381 2632308129 1206298625 1766808701 2037922427 2056802.351 724159847.4 938007907.5 933805104.9 867860396.1 1829194216 10964744.01 1598315993 1321035221 8445546.414 1827634172 2936138972 12110492.37 1600719629 1688535543 4592003.129 982300931.7 728526644.3 258901416.8 1630966622 835907825.1 1340742884 939327952.3 1280001739 1845284861 5138734.184 2707890321 894048348.8 5706861.635 2270140.835 512855.1873 324722.2828
LQ1825000 937263.7935 1467426.356 986697.7383 3557893.705 8180152.976 2707102.62 511955.0131 2953828.905 381437.1977 1289709.266 2075797.132 792817.2359 172407.1278 132803.0684 213040.1147 1116745.681 611190.8343 918406.5811 1259318.652 458827.6372 1589377.042 5437494.663 4916865.096 998737.8385 1384361.451 1665723.571 1289250.03 3238230.119 505721.8018 1545766.173 10586862.81 4665671.557 3962022.716 2430654.425 1473865.605 9708944.51 178660.932 451783.2269 314157.0927 601551.7672 1519332.555 156658.8616 343157.421 221570.0323 586868.6955 456572.5646 45268.88443 36713.63046 48386.74835
lysophosphatidylethanolamine (22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 1492689700 2101511710 668432.2204 3922894600 2647177371 2530248971 28023153.01 241421859.4 1140657.939 2340276492 158020540.5 965459532.5 153255906.2 161075533.3 111621991.4 3146510424 2604239208 434679.4821 2497629730 2630224788 2559183046 59651767.71 29028441.69 1254446.05 81872087.58 1425812193 1050887.332 600897145.7 94918604.71 820300.3297 100486797 72132781.27 918218.5741 191131173.6 4421971123 640405032.7 3008686848 4318356772 3124056151 4220033821 70103627.92 31547433.02 883140.4504 3802001778 2539910720 1240918.654 1194350.188 261404.1344 232779.5947
MACAMIDE 1 82890432.96 51369703.19 62125730.18 37208715.34 54780081.66 58736745.49 154525737.9 103222688 64168912.18 50173033.74 102229531.1 40608545.47 53427773.06 37336988.42 84809486.69 35419280.1 96362404.48 77400411.1 79690099.31 56436187.99 84348641.88 222480572.2 107716832.3 156017818 128284903.4 64089555.9 106425527 34226079.01 164043566.7 90343668.08 140583396.8 111516860.5 115290255.2 61930076.93 53678246.16 62086118.82 57983637.38 26681738.26 38737033.96 14136927.73 89136652.78 225286804.7 87938199.55 36863856.33 33649833.92 35845075.99 12006369.85 8207038.598 10063032.42
Mefenamic acid 51269.6093 61266.84689 29866.39361 8505.505035 69858.87768 16752.27737 23864.36136 89877.1526 63809.85388 53111.28701 415082.9089 56137.58535 62214.56887 22678.61373 101581.1323 19162.85159 17306.87174 20747.49257 17343.25321 64774.52075 324392.8278 206910.6856 11989.95301 31401.70518 71168.91262 330832.1109 48074.3986 22735.94636 69277.46571 149144.7805 1063187.527 738214.0977 159060.8215 170370.924 275256.7751 12801.98279 61619.52665 168370.906 21925.06984 67587.32861 109248.5283 185981.3124 19626.82238 25732.67982 36467.81399 19027.84524 38613.30914 17951.18172 10229.67155
Melagatran 18625128.84 18125832.95 95573.43915 25424965.44 7074613.344 6125567.917 72554874.47 27839447.12 44732.26721 14575334.08 37680773.72 3944667.231 32640849.07 19654863.93 2216388.816 103182709.6 22331455.36 39537.07479 14159119.22 12727279.01 31706644.73 36145621.82 38482801.79 142529.9163 25446833.93 11496693.58 77845.86069 27902985.21 22608472.14 108315.6724 155654508.4 44055176.86 352730.6989 63678999.95 17897466.82 2283925.298 10085986.09 10322362.74 21849838.69 6766831.164 15675238.91 19637474.26 429590.5523 35634844.38 12421776.77 69493.06565 148931.0079 22601.9693 10205.21611
Menaquinone 8 4942590.707 6205678.177 186263.4569 12888303.9 1294781.56 578566.1069 522534.1723 2096600.967 433299.6136 3694167.457 383003.3406 1778707.878 7630305.65 5903257.774 6132049.795 11472699.03 2951383.741 80075.82232 915793.6057 7591308.329 1999494.288 1115256.319 315845.1582 191290.3749 606129.4434 718621.6932 239254.3705 1950578.692 792171.0867 331529.2607 446266.1047 277297.5748 223838.9306 1291860.657 5686328.71 381534.3079 1040584.311 8862891.173 4912434.792 4082438.225 224562.0703 217670.6566 241094.3187 1613317.079 2561631.328 174844.474 290505.0141 76980.34895 72921.16917
mephentermine 1246275.13 1720026.714 970082.483 1472998.794 1203588.939 2180856.201 1303696.182 1383980.549 2914633.134 2018974.501 3609331.615 2133294.366 541315.5588 1387849.925 1740415.435 946410.0796 1562937.9 2719003.905 1706787.333 815884.0204 1214823.436 2189506.484 1970053.782 1668231.399 2255441.984 2256636.784 5268125.687 943987.7002 1272887.098 1313777.101 3895598.441 5695316.195 5695520.474 3884128.183 3203168.505 4438242.75 490583.5532 1211747.568 693976.9791 2679592.469 2716307.079 2886251.62 2502405.116 639882.8581 1731277.9 3967246.962 565505.4136 503559.959 295970.3392
mesaconitine 2677679.255 514580.0259 156418.8868 136316.2776 253939.4244 299021.6532 1128041.778 2144443.964 780017.7942 527221.7895 2100527.904 412761.5377 74179.03085 16438.46029 412045.8312 18652.91054 150926.7944 13911.74357 287187.2149 683963.1124 129965.2401 11431.68595 5695074.302 330942.0166 401603.4571 1768630.644 2351944.191 373390.0097 1749098.224 572909.5876 7542.75817 4034774.833 829034.0221 1501074.282 1374364.98 641059.3615 591609.1496 275169.4239 433968.8076 82001.17831 751878.3376 2529015.517 764789.8242 32371.68743 97313.97445 1319662.265 40735.52291 13036.41387 53117.53054
Methyl alpha-aspartylphenylalaninate 9382659.606 18094903.55 191626.5095 20293159.28 14726662.92 9900947.435 304437.2292 1462900.884 316762.371 25400809.55 11201701.97 22916111.6 407650.3609 837537.3803 463333.8556 15296022.09 12892298.63 130143.8657 10032193.48 10712551.44 8098791.612 500911.9059 1084785.113 1641458.127 2314929.378 20375293.35 167157.7784 4386858.199 303490.1068 171586.4325 254437.3164 183779.0672 544330.1659 8506733.641 32469887.26 27075547 18239048.75 22319805.43 18294852.15 28477466.68 148798.5184 334889.2339 246803.5988 9781325.414 20363253.61 190143.2519 105577.0832 82997.28826 77380.38311
Methyl N-formylnorleucylleucylphenylalaninate 6375339.667 5267263.414 192196.5027 1043374.286 2455165.028 403073.0518 25965245.4 8976407.691 923912.9308 3958242.36 5084972.543 2026595.5 20467191.55 29983540.24 1843950.644 9580958.919 8145796.795 1250820.805 4928082.647 3544199.659 1743156.129 4731270.304 3393991.087 1813210.144 2619009.31 669888.3937 155126.5807 6225197.295 11291250.83 936430.4723 3403595.16 3948212.017 438670.7017 1616089.048 551222.918 892716.2355 9205182.373 7284741.164 13034333.8 1424233.852 1278326.59 3453550.057 949600.8753 1377095.135 546621.7958 333380.7803 145469.9668 136797.7887 256202.2051
Methylcyclopentane 4109203.516 7308609.592 10128569.29 8914298.372 7398301.891 8810223.301 4198874.492 2734315.204 4397092.464 6428097.687 3440203.157 7985668.44 5231713.369 2944549.936 6105114.279 3345696.506 2895135.412 3899558.48 6611706.352 7756928.13 10112041.1 103203013.4 2058928.021 13726685.55 16218306.18 6269181.942 11368553.34 6565312.698 4102678.526 7405062.371 235449222.9 9526249.343 5791713.465 8343281.063 7542072.827 4409526.716 10702529.07 6950063.216 8114576.614 4398363.585 2995529.087 6369566.012 7185642.338 6279478.596 7034639.332 12242703.74 3342810.115 6272419.137 7680003.893
Mexiletine 104303.7453 131262.0562 218997.5799 299051.3399 124700.7578 123286.792 280461.2553 243396.7929 412435.2595 121711.8253 78738.65754 379039.0879 122293.6419 134167.0684 185140.542 176115.3351 230448.7273 90973.48938 405476.9619 422758.6122 144393.6797 83481.69604 186128.3199 729963.8225 400097.3297 232038.3585 163723.4626 71814.94079 185380.6397 164703.616 537780.5901 675608.2955 441155.7133 217096.3044 211309.0765 626517.466 312008.9197 1029052.05 427667.889 561671.6353 442750.1433 100293.7665 94735.45099 132616.2725 4508893.772 235577.3579 146662.1445 53275.43433 111031.4238
MFCD00135289 1980378.81 4695451.993 72081.1487 12790077.95 8855457.528 6048086.299 427490.3448 1195230.7 267255.8481 5063094.6 926924.5585 741607.2851 2213443.396 1669995.264 10652714.83 6997413.381 2444005.391 44178.74931 2663673.746 1732596.324 3416378.915 1274070.17 305234.8512 172419.3186 852255.8397 1857706.173 126393.2403 1249207.095 805435.8344 78237.45331 2332068.855 743535.601 51391.99962 650608.5314 908408.2067 759325.1706 4534904.276 42899411.94 1096275.405 4109720.459 270049.8724 1272955.885 25924.73413 985431.951 1418692.916 54099.21692 86527.3972 34202.44278 28555.37234
MFCD22416941 8226696.897 12860903.61 288824.5411 9163553.32 7629955.863 1919455.545 407111.134 739783.618 541471.1979 14303429.59 5523738.736 7772971.242 330180.0672 384666.6041 289722.1037 4771043.456 8675084.255 155737.7597 8373317.178 7720601.888 5659215.568 2344756.779 1297372.77 485694.7966 7048847.989 6616927.998 242075.3632 271733.1916 359176.2485 399634.8919 877112.7049 4138190.267 151065.6491 3696918.488 17452422.79 566213.906 10786684.33 18097953.04 11123028.84 18776230.06 782027.0148 2740862.339 368421.8218 13925743.04 14635984.75 221955.5257 470217.9041 104801.7797 101265.3874
Miglitol 10530769.14 16814958.25 16827413.4 29056294.19 32927573.94 33297446.36 45274693.55 18440928.91 32651436.54 37910275.39 44608019.58 20709025.57 28386030.74 48518340.13 26516582.21 42609407.8 113302353.5 17350336.16 19504666.61 14094310.4 21898814.23 1961248.637 64055967.62 28671264.32 22937226.72 30051571.77 13113788.01 12317369.36 55141451.67 39955907.87 4264320.793 34870025.03 41153697.15 86606364.08 33287889.39 24634529.05 16164025.03 18400098.43 25310598.26 22012255.51 54804967.53 76990402.48 20821086.7 174065985.1 21209170.57 23220270.85 2136825.457 8079790.833 6127515.092
Militarinone A 39504260.71 34720754.13 957269.1968 22034759.83 68365893.51 32590019.49 53593779.88 42357355.55 2547813.932 22723174.09 21785587.32 33131106.45 47068630.65 41652046.8 39063050.02 465924477.9 480648047 477136.7989 68040495.05 41584242.62 98402435.39 25031211.64 40888759.08 1659327.413 26937677.8 46877434.33 930306.1523 33216095.01 43980895.4 5021774.891 53742776.75 46977269.88 1986229.463 76392127.16 50879464.79 11438732.76 94255612.27 17373583.32 150862875.6 34163553.85 58764667.85 83715340.74 2669770.422 335326225.3 108428158.7 483263.5165 1513528.812 314033.7747 201764.2242
Minoxidil 30806.0148 81860.57117 48888.24114 1058620.253 1286763.268 604042.0943 3674300.384 1012321.744 107659.5161 3068160.15 8999978.325 9569064.56 543128.7472 207435.0014 348943.987 780976.2624 725128.7844 17906.82467 377256.8528 309749.0881 242152.8756 329532.5767 908543.2214 322948.1329 4919078.229 4083100.464 71301.0171 741219.4555 179319.3243 63288.4731 198227.9846 93358.6052 22598.83641 80021334.31 17540007.58 3169789.745 2813475.906 946352.3622 1131571.912 7293599.929 3534690.588 1035464.561 11492.66878 2220993.517 9552336.097 32396.44827 38583.6388 18015.2898 15449.81736
MM3670000 15714095.89 37022452.79 11383920.51 28973134.86 18754418.3 71094152.12 84121364.99 47180230.77 10372690.24 21524474.49 23531075.27 50769719.1 22157269.54 11845361.87 31285266.19 24088794.67 16958660.27 2954739.775 45553823.45 6267428.198 117097095 15574255.09 32967590.08 46560446.43 35299009.97 10776204.24 6805451.172 23884661.18 94575060.49 49032698.86 26430365.95 29780461.37 16903860.3 108000268.1 23855587.55 19410985.42 31190495.3 17777672.19 200656706.7 28864605.4 56979205.59 56751045.3 15125726.32 23176189.64 13426841.89 19392422.47 15663139.71 4973225.808 5233798.994
Moxisylyte 2316730.21 1495684.993 1740333.413 1123572.437 509604.7487 682783.7782 3231209.526 1022894.398 277441.4894 1788809.549 713377.8465 534506.1991 1007782.88 914630.4609 1392582.902 1316971.999 2705226.148 933716.5334 1851323.328 545587.9226 570601.7473 138179.2795 1821548.9 576205.3958 1867063.627 1185629.127 343833.3352 1387797.176 971705.5182 1930994.276 147372.9762 870243.6385 2954260.401 989560.5793 1590492.961 561374.5978 882807.9033 484689.097 560178.8531 739756.776 1736313.729 1028099.412 1723019.179 512041.9051 1164767.932 1033455.188 118312.2267 205888.6755 150256.1353
Mycocyclosin 261953.0854 269644.0471 106708.1463 137703.487 580421.2695 149804.6456 1147568.614 222438.8178 377928.032 3063327.074 885337.2559 290599.0469 139283.822 150055.234 357751.4363 1527273.882 72833.27999 57133.54517 29823.51986 332134.9003 154476.5347 59912.04397 224687.5103 530794.5671 1343591.847 266547.5026 193574.3564 35923.06108 355319.9814 73706.93876 644905.6795 1573884.335 1185251.659 717826.9128 3990150.783 339550.4947 217473.1574 466393.6924 423065.0359 147164.2625 3649387.116 614628.3628 422898.3103 1288304.927 1965498.836 171381.0977 171031.6102 58972.19914 37475.21284
Myristamide 12236494.87 19311293.9 1326615.48 5130105.35 17280383.43 9697123.407 10790923.75 16924549.45 2983895.255 13886283.96 15093615.29 15087337.88 24957479.14 31807346.6 36509915.78 16069019.89 9979378.73 324825.6994 11226368.21 20806578.43 18430913.26 679305.3145 3377519.632 5363015.27 13720538.72 11123836.83 639972.8479 3715920.287 5960648.232 278309.4328 929066.1524 13647190.27 567051.2491 43935484.47 7494543.858 8620477.797 5599494.921 2042641.478 25941077.27 28350142.6 7775431.471 25876648.13 408754.4449 9961027.481 38482166.02 318760.8486 2265008.854 264066.6847 1288080.178
N-(2,6,10,14-Tetramethylpentadecanoyl)glycine 389950.3768 624572.8009 1322433.594 769939.0408 9252385.847 1410088.074 871751.8622 698410.1669 1601720.556 223456.8339 1256597.867 2073532.59 1890368.873 477097.9208 1623590.648 358663.7249 87146.97811 239183.427 773612.6291 1234390.476 282333.5758 2797071.948 826503.9858 1866018.79 2030993.847 7702565.073 1241890.808 430380.8287 2072135.988 1464442.749 866475.8018 1789317.73 5789871.09 442855.5437 1220514.299 1589622.078 428245.5557 798590.3236 653982.2048 459647.5824 2415658.507 3117201.387 507768.7186 49658.18865 1062492.686 1590245.437 377747.8852 57885.26068 53663.17643
N-(6-Aminohexanoyl)-6-aminohexanoate 406163.3543 296851.5644 127862.0936 3321575.46 1503883.723 1158563.844 212907.1791 574106.8934 211358.5435 735717.0746 770233.3518 1723542.255 94999.83367 96984.20081 127371.8558 2902059.165 6944467.548 86838.02251 431243.557 1991395.238 1368788.8 334231.653 396920.7369 1095256.984 3229176.51 1747071.022 110842.2257 300893.8198 996622.4839 124807.6928 42100.38704 1099422.03 363202.3296 10164609.35 8734443.418 9062434.138 365117.9363 1737054.867 146300.5107 4575295.529 1757253.794 1724781.309 168121.7745 8020479.583 7028921.948 126872.3954 70445.92598 55379.63966 52279.05068
N,N-Dimethyl-N-phenylurea 25358.6069 50945.43376 273751.9471 418961.0049 121932.3836 50997.53033 93681.7938 185162.3331 42926.71186 23974.20495 313586.7598 107606.2506 210890.5612 77694.44494 739605.8547 40758.59679 65091.65778 49580.84297 89161.8943 205259.9733 394579.786 56189.26108 299775.726 230840.6772 205362.3557 127900.3389 177195.0183 79173.28834 91323.57051 622200.4693 69254.36174 1223016.693 774339.6509 66407.16971 314574.5947 1298277.871 19605.54452 353368.2732 128576.711 455614.9516 253801.0384 524862.02 123039.7899 82344.73528 310933.9478 80649.98523 4746.712002 4247.980141 11919.61398
N_N-Dimethylsphing-4-enine 400032.4498 874822.7089 1473118.418 2683319.884 906917.1551 1124862.452 1024336.297 1946549.233 835189.7888 1738734.484 5176638.242 703096.2857 1151781.612 685535.7791 1938350.561 372275.0503 846336.786 763944.7408 1362118.461 500267.6735 405550.0281 1862965.552 4999233.141 2151628.571 2785343.646 1807740.859 9772021.376 1768921.088 2152582.777 1187620.766 3611907.945 4506857.858 2408768.751 4052271.113 286546.0876 870965.2925 741036.5951 374495.9808 514984.6432 278777.9798 3382287.909 602888.0158 730265.3864 114716.8881 814136.6949 592811.7421 256502.2813 142465.9449 72673.0999
N_N-Dimethyltryptamine 109875.8009 274630.9037 193127.889 287133.4611 241566.0644 164684.9032 1298693.163 190474.9372 398721.2904 363560.886 602191.4826 535160.236 109515.3685 77227.47877 330679.9701 96422.02209 96058.06247 68854.86686 195872.3174 195208.753 193125.6179 163723.1123 66130.66819 1663901.182 1328322.009 891982.4781 234668.2714 280122.2766 554633.2744 598303.2985 247827.4417 116697.924 172862.027 8276651.264 663714.0539 3225599.128 452989.9491 558601.5048 1164849.327 413239.9919 469962.7115 348566.0881 59553.42876 130508.7232 5979416.852 140600.5604 184157.8489 66754.47929 64527.46188
N-{(2S,3R,4E)-3-Hydroxy-1-[(3-O-sulfo-beta-D-threo-hexopyranosyl)oxy]-4-octadecen-2-yl}docosanamide 140482.3927 146037.9426 66959.88421 795643.0761 568498.4891 392982.0456 260870.1829 160890.3049 110951.0667 94006.96732 314513.9925 187750.6353 49986.18108 60310.23583 71673.99127 61169.51528 153549.7208 47574.04141 77436.31658 79676.8625 99813.28649 235840.428 277250.1709 203034.736 285091.1561 249229.3185 71135.85661 162682.948 442926.6586 69217.94645 16658.74882 99834.88956 160658.0746 215663.98 154853.0719 122036.8718 83833.04048 149879.1388 82766.86164 159426.1596 125564.5728 236058.3255 92852.71034 115333.499 120842.9751 75970.53108 37947.11033 34822.56488 30150.99072
N1-bicyclo[2.2.1]hept-2-yl-2-{4-[(dipropylamino)sulfonyl]benzoyl}hydrazine-1-carbothioamide 15837079.45 20621078.84 7774680.128 6679746.939 5814925.921 10742478.96 98364962.79 23320699.53 8380678.199 4827028.655 36389068.06 8722486.525 2969075.16 1128842.815 8015061.751 2326678.368 3038361.62 1101535.697 3600274.486 12265336.74 15026988.11 14792144.97 43809778.11 10149898.47 10808227.85 15429444.34 11225538.23 5952180.849 30634732.35 11494043.53 12295133.36 53937950.69 9727888.057 61857446.82 18209353.57 8697370.312 8704690.202 16354744.13 14517896.3 19783662.94 10560805.46 32563939.49 11585441.97 1439198.294 16713257.48 7465928.896 3741426 748428.4185 1341411.89
N8ONU3L3PG 3303704.871 7836312.451 55586.03097 1251702.277 683809.0097 387184.7776 10523600.5 4421111.666 106931.6265 1813272.333 5124902.386 1791803.408 5470415.178 1208089.288 1597833.464 1774139.842 3789277.748 51031.91239 3179685.653 8847400.587 10238062.97 12580488.3 5608299.987 157210.5052 6353059.054 4862985.643 83370.13097 3354495.348 6338788.155 119152.3075 8857120.979 2388008.162 346884.4168 3826529.317 1498764.127 1835134.902 8609734.777 11779560.38 8910265.291 1889784.947 2351391.415 10851536.47 217958.9913 34473637.12 2664677.504 468508.5035 202759.7457 38221.48839 19230.09953
N-Acetoxy-4-aminobiphenyl 2533352.741 3801783.46 598722.2905 2659091.164 2037244.03 802473.3771 5482552.995 1321516.017 1046461.177 1349048.207 6435721.004 1863677.098 1368165.983 502785.3698 1709291.333 1003603.842 606971.2711 203293.6357 2229621.424 1398422.086 2750284.879 5338053.439 3288290.925 974879.8085 7162983.522 6861095.215 643861.4826 1109281.073 2868657.438 673560.0478 11637500.54 7367642.46 1694167.857 24756672 13939324.33 7458477.335 3858758.653 3707192.851 3016965.319 2076152.355 6399953.89 22190457.11 1518166.143 1560724.631 3634776.166 962145.9144 626456.2858 197085.4914 113786.235
N-Acetyl-D-quinovosamine 325782.6646 526602.4104 206100.141 61301.35079 188205.5289 898173.5763 4101686.998 302199.351 106387.7897 1363149.417 374541.5388 712680.0458 431040.4626 437412.1226 490691.335 4779378.12 21339489.68 496772.946 856744.6145 149250.3501 1981712.683 416241.7842 931937.7275 123744.3184 132279.9306 237678.6415 934942.7482 1077740.626 207247.856 480825.1112 96076.08592 2495769.603 259952.2989 814386.1879 181301.8254 730698.6437 688687.5505 399827.1537 368618.014 297213.5463 254081.6553 3692567.256 477901.9561 326025.9131 557172.3511 258486.8277 2328610.801 1263122.707 131631.6202
N-Acetyl-O-demethylpuromycin 92446.46303 191967.191 170142.065 116205.9101 147215.02 67035.77094 1030119.386 291805.3607 86854.71957 195282.7701 148692.4687 285353.6069 1749790.033 421612.8419 607798.1849 26376.34939 29117.16889 23894.58963 343079.6226 214370.5363 179726.319 5607.19429 557763.7958 129756.4037 136355.3953 733617.1712 107565.1855 468387.3744 148818.4547 199107.3096 14902.85475 861700.8361 917615.9157 657439.0877 172099.0477 52289.05314 308471.5355 288174.2764 203901.4568 320168.2036 304128.1589 1769556.836 697325.7254 64341.94344 306463.0003 631498.044 86165.18451 35815.45994 20458.70041
Naphthalen-2-amine 10594.46505 71820.70094 134911.8739 23538.33815 22264.25095 66033.84677 119398.2058 20482.26104 43959.55936 21876.83347 43898.979 138601.3904 5778.224155 21769.53927 21729.96279 12269.59274 3623.877957 30229.09799 34734.24729 7942.707326 15215.97706 144077.1565 131633.349 47360.44212 4783.35922 13475.04005 124513.5985 27559.66588 46746.8585 59295.21601 725535.7511 1574142.238 255535.4244 26711.17148 30700.50986 81117.09884 16671.78349 57758.55671 9995.102502 43047.74726 48071.1973 6907.931428 137103.824 16453.49396 26080.90889 28909.47156 2883.986394 1434.788936 3241.124798
N-benzyl-4-ethyl-N-isopropylbenzamide 1178715.023 3426740.147 326913.3546 1081013.933 735305.0288 3357879.533 1618129.936 531340.0861 578323.0536 2555543.916 4174878.462 1976622.419 173547.4811 563693.6139 1757202.42 805314.2239 1891214.638 195577.1819 2334015.39 1984697.085 1659322.873 465695.5583 3650638.205 1783922.979 4412996.326 3226924.395 393857.4336 1725680.017 2474424.287 867805.655 359459.9192 4984984.089 276323.8507 11229784.1 8280968.443 867506.9157 9205776.81 13323708 19827848.57 11697682.15 887580.011 2021873.906 86378.93588 515401.1286 1126091.671 524062.3166 267110.7164 1173289.562 1084943.174
N-benzyl-N-isopropyl-N'-[4-(trifluoromethoxy)phenyl]urea 516116.3025 813420.9267 182871.5925 205353.523 750547.2926 520514.5282 1918293.697 577381.1133 137068.4524 1524673.044 4062400.391 1013549.332 332072.9345 323552.378 144878.9616 1489393.293 17059280 895828.544 1028424.524 1041071.281 1149529.596 1230093.744 3189726.223 159046.9928 215613.224 7506143.481 264544.8147 621628.9529 562388.1805 534716.5837 550150.1659 2653635.896 307446.6131 2272045.065 501317.9157 1764989.503 837520.2356 455579.4679 2370214.95 659830.8511 906042.6659 6667614.078 288392.963 382598.6725 1627351.942 321825.6479 335688.4339 102099.1048 85739.01796
N-cyclohexyl-1-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxamide 1242564.071 1989688.241 1209250.568 2308215.296 1000162.683 355179.6528 1036313.53 2849668.478 1750643.899 2265864.839 215444.2916 268406.51 50422422.13 2205852.203 955725.1182 83822172.7 38233343.81 2125047.516 290170.0152 402834.0168 1095167.039 4531088.078 185335.7491 2630605.299 498537.3847 177353.3088 2258466.475 906106.2182 1110483.221 1889248.524 3630774.681 808225.3277 306375.8964 369602.1215 3433360.671 343403.6051 5134153.23 1459159.946 1914956.176 431964.4747 1320239.679 796421.9068 715258.1636 8580185.263 1572311.151 2286973.462 11831351.4 11949314.88 6453522.888
n-Dibutyl sulfide 5876094.33 3021732.489 1152028.73 554323.0344 784189.1535 1794383.818 3204305.436 4568292.625 1741206.862 965113.1272 9840768.758 1165227.924 566484.6512 132165.3816 3122598.827 477606.4836 2227710.604 686475.9349 1127109.838 1716367.514 3804854.85 1615309.217 15964805.1 532352.3262 764561.8709 3140570.141 7890772.91 1441836.916 15447376.41 1807171.991 394630.4283 7017289.528 1895297.776 465747.7278 2627700.916 1536622.319 63118.03657 928977.5219 398526.2809 100617.5968 1065364.47 3775564.659 1266374.488 207041.9462 247315.9995 3399799.452 90737.5586 29038.3499 43891.75327
Netilmicin 7196340.904 2700943.293 3452076.103 13797010.34 18999769.86 15276959.99 14491372.94 12645945.85 2857604.267 9841651.28 42498634.84 35382461.84 12997535.94 32100923.46 9489930.936 8191402.002 8684110.059 3081286.371 7450891.046 6400621.021 23611582.47 17570412.57 9266115.215 3016813.784 14431841.81 4621440.118 5589266.248 50768595.1 62210000.58 23891840.4 25396290.28 12712861.16 1695804.021 66158102.55 16986971.36 6630630.452 7302126.597 15027906.7 8592982.528 54669794.26 11547259.82 14028110.56 6832349.722 6653028.65 15955653.54 3889597.666 717692.7508 1441359.415 971047.7911
NFP 44225084.94 92997732.3 61082021.94 118765242.2 149209166.5 225890093.6 165845628 116643674.5 351182473.4 74659114.92 540841558.4 207394012.5 53854964.32 61109885.81 112883600 70763476.79 88088894.37 50960724.84 90500471.01 70475549.42 82660898.57 97910866.78 196712812.4 152406547.7 276702007.4 211348579.3 236067745.4 73592524.68 261465065.6 192925962 92167180.7 221599899.5 363639946.3 141015022.8 378456975 180529650.4 20798558.22 104071596.6 46448519.07 169713385.4 238924005.5 276515505.8 183875947.9 11560465.63 48196409.16 57306647.01 2988730.82 9579789.521 4517483.443
N-Heptadecanoylglycine 14623339.33 15088019.68 569234.1706 28311927.53 23538538.9 21234069.54 5602778.467 7502411.315 663193.1304 11607610.9 2766234.377 3007633.249 17122005.05 13158953.85 12340319.89 28229481.67 12043458.51 369282.9707 4487915.356 4822675.705 9086684.68 4476810.074 1740718.689 2176628.775 2688848.144 3059785.346 522856.0652 16889291.17 5668922.609 1621250.338 4653424.133 1102721.95 908579.0311 5074462.819 8829619.106 1599325.174 19373291.73 20878606.04 18869212.76 16227711.02 1571719.725 1243066.638 401535.8766 5893432.356 6149389.956 399064.2553 485715.1222 194353.6345 277807.4083
n-Hexanamide 16629978.57 22376572.07 18164608.6 20970364.35 30456391.8 28299692.49 50600151.98 34409949.47 47518564.82 30829760.46 52868096.18 29763770.18 56110688.96 44891876.23 47750635.32 15333833.9 59006504.95 12522350.56 23086930.47 22804299.74 17721317.28 76406771.45 36383323.77 56401081.07 40591426.88 29750922.92 37130868.4 16856215.52 32896463.66 37194149.62 87058677.99 56896891.08 58097753.46 30047137.93 35396926.55 28605410.82 22372929.4 11540469.84 11365521.39 9698683.654 56696852.05 39216037.66 36658391.74 13808676.58 18837337.67 17574294.87 11574201.43 5004726.419 4493274.212
N-Hydroxydecanamide 13241553.8 8565303.989 8130689.419 14797037.01 17002018.44 7664891.804 15864000.24 11387172.83 4008736.462 9021803.423 39650371.96 13903519.67 5040338.598 4135469.034 5912667.427 4530666.935 6279072.131 4459475.741 8386793.601 7101777.562 8176938.088 32957401.98 22346417.93 13811688.68 16207167.77 19019104.14 18101636.11 8300038.729 14630916.45 5690026.794 29533156.38 35054416.89 22347308.29 14183167.09 24203587.65 20552839.94 1942868.629 10020142.47 5686105.88 6106499.062 18546686.99 12740395.43 12844109.94 3203711.71 9575035.671 13527907.92 1896031.129 1038822.248 554516.4191
Nicotinamide 29212644.03 27591966.05 738817.8152 53411285.16 21146005.44 15493691.7 37159714.07 19252614.08 917686.843 18602025.16 51922580.16 31766283.72 2506734.55 2695377.604 2049263.964 101035512 93562956.36 1166241.782 12818083.41 10762145.59 15223887.72 18645614.3 55127158.1 634494.2378 59660298.81 23545319.03 1351996.068 9196745.377 21444247.68 1254933.884 48590106.31 60698433.79 1358695.555 129054962.2 42658102.44 25465026.6 24171299.44 18292780.18 18775515.85 20913953.71 73473033.67 132739883.7 1987879.707 60193095.33 26743846.9 1128164.775 2099462.957 263305.9182 143796.6108
Nigrifactin 1924669.975 1702964.564 2079304.071 2667271.17 2065578.637 5319991.197 4233883.011 3765390.788 1474391.229 3712755.81 5456937.017 7830795.137 2708164.383 1074500.082 3951255.899 1904110.323 1610795.522 1197761.529 2846303.485 2090648.639 1812555.621 5061495.872 6481594.28 4943240.273 3419549.256 3619067.271 4260612.998 1967132.7 8808124.632 3115794.728 6064339.126 7203675.537 3888603.737 13410100.48 2950595.014 9222244.416 2016146.647 3474581.744 1820972.034 2102241.424 5256391.919 4751147.411 4287621.431 1238711.19 13834315.35 4888109.718 833701.1414 810059.7936 699008.786
N-Methyl-(R_S)-tetrahydrobenzylisoquinoline 30911.38906 85153.28241 39561.74026 103342.6713 397862.4499 224335.2948 107944.5339 241240.2911 80690.04559 2391140.316 4852280.591 3886782.707 107505.0551 218857.6724 134296.9549 695267.2871 185373.9613 21165.65156 40410.34153 40788.80454 113841.9312 115628.898 500448.5898 515648.2301 649978.0787 236412.8174 68297.59938 128659.5469 450189.412 94455.15024 75553.06125 196429.8694 174454.2096 16847362.57 5633807.672 7044705.949 880795.3489 292950.1184 859815.4293 1748337.127 1556620.882 280058.474 68526.35332 1253102.476 6525985.893 40246.72696 48642.12365 16536.80912 16975.24527
N-Methyldioctylamine 360466391.2 256097766.1 137661812.3 152207033.2 188803559.1 104564231.5 124478677.6 282179351.5 703456737.1 71834795.58 96388717.23 166275486.9 94921908.04 199094021.5 174262540.3 274293558.5 141094794.7 88503614.75 113291938.2 74738254.04 137759487.8 48334491.84 348829838.2 143643706.8 194720004.7 227385550.9 232666216.3 128793162.8 443940443.5 134629948.2 71429487.25 282247466.9 138462832.7 341296715.5 150942484.3 219447730.1 79377197.26 59515316.16 110759592.4 99382200.78 401263568.7 337731655.4 119040665.6 116040236.6 543654135.6 166805063.9 45591882.36 29581792 45256961.8
N-Methylphenylethanolamine 1262779.104 741598.1875 798176.4709 489503.2002 258139.8308 3421534.674 1252704.987 2335735.196 1294287.538 702032.3479 772050.8935 1596158.061 324141.6044 758435.842 1923399.509 556885.1736 242850.6802 974091.8882 1545003.715 383956.6819 3394563.8 5292933.239 773417.8029 1448708.876 727167.7882 171887.6702 435014.7983 716175.8832 3316257.539 2740003.604 6235294.883 467145.6297 4261191.064 599016.9857 289278.9565 643657.9012 250560.1966 485902.5126 593412.7821 286509.4526 577961.2786 1149989.595 1705127.563 931766.0301 186983.1584 322201.3104 274352.3836 170363.944 118963.7791
N-Methylpyridinium 32242855.59 34210290.66 64796223.37 29457465.59 52920542.03 35810472.87 55583916.02 81917716.15 151648999.5 56255122.21 63060012.97 52761251.93 40951480.14 139510638 73877728.23 49915091.65 78282945.16 56131003.45 86510987.11 33187632.27 70931884.58 271899053.5 48371824.46 57962003.58 61927223.17 45442802.77 159260392.7 40438440.22 45388503.57 79388979.08 516743903.5 66398581 100505419.6 103490028.3 47655130.13 84840236.7 40874962.11 63539368.92 36897323.48 101290041.8 89064062.81 47955666.26 125556145.7 35236539.04 21578876.19 65814812.29 11447094.19 11334511.93 11995323.73
N-Nitrosodiethylamine 274404.9109 848941.5599 20799.12421 128775.7898 269263.9846 128742.8791 17031.16702 49456.12654 13233.60739 439068.8995 247834.554 147615.3153 14419.85548 40428.3528 31385.53242 300975.5186 97223.99167 113910.5493 314923.3787 87861.18542 153178.3352 61987.00821 8247.349409 56756.12424 115563.04 241780.3404 34720.14178 86717.93109 45209.75881 27120.83948 9785.628114 8402.842886 10860.06046 393283.0757 277839.8048 502847.0679 62905.05664 364360.0173 294250.5444 325284.7168 32203.66386 6009.992261 38733.865 418253.0622 246410.6369 13365.88314 30009.49511 11588.89114 11937.56598
Norethindrone 1510219.49 1940364.295 180554.5151 694565.7375 437829.2983 469510.7897 277653.7872 410747.5616 95936.07348 1909117.009 1225075.188 1579344.645 655735.3948 143640.9683 368912.5329 14899791.46 12109762.2 92049.98639 2210458.23 656993.7819 1029448.785 323526.0457 539372.2835 617742.6329 504196.3604 3365269.496 138325.3906 255801.5636 211937.0807 1246214.523 1002327.61 2516733.386 690607.6639 4734228.125 735932.4877 233326.7858 2029925.232 694459.8929 1989481.808 564722.9092 356940.9776 3837346.439 304703.4734 7891668.594 2235793.076 169266.0189 309491.6824 31318.1307 37980.15163
NP-008993 402602658.4 333877465.9 398162.7205 165281333.3 225930944.3 116309475.4 98652212.86 106822986.8 1854270.357 605050452.4 92852015.79 126291526.1 117920416.9 248205815.1 187418311.4 241575572.5 254057890.5 176325.0059 378266539.9 351413783 187945641.9 413055537.6 114297221.5 2161814.366 567714126.9 154113263.1 929277.9669 238860100.1 171514812.7 689978.5774 248103797.8 245903537 248834.2022 167568196.9 100602877.6 32869527.84 469120903.6 165012167.7 199692346.4 125323713.2 337649222.9 236576569.7 170677.417 244652515.3 153809290.4 341899.5948 398310.6507 146937.6554 142610.4397
NP-016596 1639714.743 3749456.439 3137006.189 1836116.593 9292135.351 3082747.129 37715449.6 8916727.344 27706677.92 2087593.112 35656326.79 5067256.949 1362396.914 2198774.401 7387732.853 1485586.258 529828.1266 377985.8449 2169957.395 12499422.39 5180331.79 10643499.73 29887226.41 9258655.959 18847356.95 57151819.27 24262062.16 2761987.958 19698361.84 9059714.812 15325274.45 60960444.1 35450831.98 7650034.208 74192747.12 1840060.319 3815149.161 11977895.31 12911714.86 21605473.59 76886426.6 24675669.38 4374733.627 1252337.375 924936.8462 4003025.147 5061063.261 1452616.686 1111075.125
NP-022076 5396601.924 5999166.483 1145515.841 3346086.165 2546471.64 3242376.16 31105901.32 3422407.954 219034.6251 3230140.797 10106887.89 2641699.962 9623632.416 3819820.492 5557026.183 30149467.04 32424524.4 568494.7088 13931349.73 14265791.47 5939966.657 11606468.19 15638954.7 613074.586 19381202.39 7624058.049 295551.5759 6343002.437 4086437.983 699106.9582 11636321.28 11525317.15 703953.5586 28770068.31 5373868.51 3627882.581 13061477.07 2118757.821 12450616.32 4176523.441 10473720.11 66208815.38 860237.3707 5312739.466 4894495.829 281102.6566 905661.1977 803202.0407 151046.9441
N-Pentacosanoylglycine 39391112.42 37044912.39 444653.3887 21918288.4 22139029.19 15758867.99 33512798.08 58157126.76 1053014.018 21697356.73 28969982.69 6985829.8 14053464.34 74334688.96 10381959.66 52227708.01 60218141.28 366308.0684 20118260.36 22861724.51 53969823.26 31028202.26 50873948.83 1608128.544 14088567.31 14043440.21 942131.0331 17436890.62 53862860.14 3471369.673 72368855.46 38990981.43 754882.808 59701083.73 19771117.9 10691555.33 38070324.34 28971419.38 26922065.59 15294322.07 28532184.89 23370255.63 2618282.049 22196109.92 13579797.58 525104.2804 1034124.677 270878.8152 141049.7742
N-Stearoyltyrosine 6368779.155 2404965.241 231068.8555 3103323.535 3153187.524 708244.9988 262020.1168 274146.8073 442559.5596 5957971.952 3951192.011 2200038.046 371043.8032 214451.5097 201320.7276 1493950.374 1147687.824 113279.8776 1280206.121 3448347.633 1133723.069 1534886.516 546554.8209 374993.3788 2943124.013 1814655.312 202925.9485 781229.3668 172665.3394 322108.3059 584215.4453 1865809.967 115653.2308 1845709.452 5692626.095 1398899.929 1190886.767 2286617.716 7606083.816 13767619.54 1398675.292 497377.3893 288292.535 2911693.433 8723127.581 178644.2703 322364.4625 82404.1846 81863.49841
N-tert-Butyloxycarbonyl-deacetyl-leupeptin 3464906.328 1658363.445 46538.34716 1251075.935 2872049.375 324062.9498 28705836.84 750995.9934 28182.42335 3325355.189 5245299.546 1495469.253 3169078.059 1138265.596 1919955.749 471267.3125 218636.1045 16977.47147 837900.3216 496205.9485 10527133.3 3941400.314 961299.9157 40501.87394 2987791.709 3843578.566 6197.714281 1975433.509 6112968.443 34507.8676 5141046.286 6237169.56 53629.46673 3611565.721 3943450.164 1515967.527 790514.1663 6771163.017 1867880.653 1644915.45 1784831.536 19333911.83 22856.15205 165507.8448 1533164.816 15668.29647 59556.10408 8337.386725 46018.52463
N-Undecanoylglycine 1174889.737 2303453.751 308441.9757 3098107.22 2648661.699 2427718.94 1427579.85 1185864.74 7941119.057 2067315.57 621236.3648 1162951.978 2897435.656 3877037.889 1908663.3 1020482.625 6064606.391 122114.0723 1637004.543 328511.2507 450649.3468 438646.045 2101570.459 1987098.78 2049958.586 5002772.549 241604.5797 2791527.738 3316645.708 150382.3864 1400032.986 1407331.36 166589.0055 3300492.543 3333245.087 505173.8741 730237.2635 408071.0054 1979459.208 4011101.363 935732.2268 1346317.717 394958.1072 3500108.521 350520.4918 292985.5445 373551.7587 338718.2844 100775.3618
Octylamine 25709905.08 16934285.61 30183650.72 52419807.27 19183987.84 17937452.41 27442157.63 23801453.77 19349838.72 42593388.08 18382427.76 14718349.58 46300450.91 29054336.74 26399696.66 33943861.88 54383828.6 29501605.2 36169396.3 21914084.31 22141391.45 48376136.31 14611148.03 39811752.35 20167390.17 21786734.95 27636751.07 20697590.22 23825306.96 35523127.26 59864846.34 43778690.68 40416748.98 20512474.3 24831945.02 11686340.07 16393747.4 15414193.74 15095920.52 18958105.36 36495130.2 47692476 70105516.77 17889798.34 37486302.87 131126735.5 10440409.29 12487685.21 11995540.86
ODA 26884616.46 22756700.43 45307090.12 10740930.07 11449634.87 19714833.28 13220027.52 34853456.64 40198442.24 53737227.87 20173208.47 26850115.17 111945616.5 38071108.93 17638130.54 29555916.8 18378952.69 16339287.41 7228464.702 10067960.32 18542661.53 3071668.997 22439023.9 13120148.92 18540476.7 36159818.22 19722434.71 24771077 14179085.82 14121023.52 4540762.622 26408334.89 17903697.45 50768905.98 17357167.04 16296762.89 16862258.77 26983117.81 30990942.1 44953794.2 60972374.16 76494946.33 8061012.523 63720057.84 111489667.1 56944123.67 3562392.369 6231599.55 8207936.52
Orange OT 813806.4137 848278.0464 40368.16219 125537.9139 697420.287 306938.9757 9254126.673 1069239.287 38049.94426 1762374.026 936573.4544 544325.6154 2593469.898 5305181.535 208177.8893 2550153.548 9745691.484 21673.69165 1207450.653 1207011.225 566673.2376 451469.6707 2244759.835 34361.58226 178889.4649 2422556.854 82659.75922 1791340.847 760197.7121 116776.1971 668695.888 2042360.063 92972.79806 444821.1957 287590.1227 83830.88057 2839706.628 568842.4566 535910.0053 999745.2673 952884.912 3626508.096 15632.356 420879.5291 761313.8538 28665.22675 84852.27945 9976.687543 2508.200502
Orphenadrine 19628.38715 114857.3959 36731.11644 103342.6713 174528.1796 55809.74022 146301.1355 241240.2911 57236.60261 553909.8454 4852280.591 1444006.698 63531.36173 24760.2016 159178.8273 161796.7532 173737.4209 19676.73457 33742.50334 42918.76325 28551.14598 50254.09962 173032.8289 171106.2072 229085.6704 236412.8174 66270.86662 29875.38332 69271.96713 69377.94455 50124.85736 648116.3981 35407.76338 8893704.978 5633807.672 3423863.187 880795.3489 611100.1107 859815.4293 448741.108 682709.683 842533.1748 41281.45468 1253102.476 921665.533 30884.51442 38156.54625 15987.18773 12010.28446
Pantothenicacid(VitaminB5) 151155.745 133026.4662 258894.1987 180275.2308 127890.5909 81721.38425 218714.8849 97692.80587 39941.88264 112351.7719 766591.8987 69088.92352 226009.3407 178009.7399 159127.6943 2561840.334 459682.9417 161542.5963 226040.7967 146471.8738 177340.1243 51667.87657 297715.6867 222129.2746 237278.679 216026.0362 46679.97861 119978.9589 65776.58301 442567.3818 90979.91505 589089.8828 36625.95778 936557.7616 93389.0128 75023.52679 100275.6929 68210.4215 221488.0864 127866.6293 999275.7237 657669.5243 194229.6862 11675.80742 104414.1395 12601.49113 88327.87856 333806.0105 93318.39478
PC 135239640.5 178309511.1 298995.9283 390531737.6 311127729.5 226216289.5 8829545.69 23768016.84 707812.4632 168043854.1 31703459.93 34557755.4 16602988.47 26764355.84 21519369.93 152557241.3 155948611.8 168371.7309 133786929.9 144031833.5 142341517.5 34698198.15 3655906.699 1825825.979 8372483.421 25724368.1 482207.8337 31196960.73 11729309.36 751072.2977 34980861.42 14569369.24 371494.2655 27826992.36 44619239.02 29534160.4 169488897.6 200981449.3 129879378 337231264.4 11742441.05 10390254.21 129981.8972 26497444.05 106871475.2 237939.0897 367514.7117 117583.3422 108661.6106
PEG-4 250127836.6 83594164.86 183719082.3 79299798.07 74415252.48 65769036.43 205412255.5 145243480.3 61740479.88 85625620.32 120348290.1 82254102.7 109033811.3 180511686.1 93752351.12 239540107.4 427968108.8 408041551.7 84293100.08 70435332.69 240445713.9 150191600.1 244661491 81939778.99 93224198.52 57048579.41 101828898.8 81906723.26 130203778.5 103967656.5 107149105.3 111926938.5 66178469.56 150080406 117031389.1 84578582.4 212230092.5 77814028.83 334473634.4 219387017.4 152146134.1 494579370.9 72990000.69 181652483.7 79188515.36 133237443.4 55443530.39 101971347 41642820
Pent-1-ene 34233775.37 9567597.949 15942814.8 32471119.75 80113555.7 20637765.71 247142079.9 8032652.413 17096520.59 32509352.7 74200476.71 7099174.196 34552338 14018170.97 37133600.61 10142835.05 16487327.51 23619351.54 21716831.74 12140488.57 16378332.44 57385710.84 74543832.64 47446813.31 63454474.47 89103789.56 20179564.51 24937480.44 56860247.35 59142465.03 81079668.51 6485155.82 63362889.38 32395602.67 26629267.26 23524447.38 1335708.607 16066826.38 5913893.5 11612531.44 79610504.38 81542605.37 26492234.98 24907604.22 33135687.64 31845385.85 15164770.61 7511363.447 4179384.138
Phenelzine 1207870.694 382046.6924 363183.7336 330428.4996 570959.4339 553769.7011 1537151.207 2876619.024 283067.2091 339386.6976 496810.5699 251810.825 258614.5347 232700.3812 440981.7987 243120.0722 750295.0103 382458.631 342165.7689 717081.4969 1458957.788 1479964.783 861958.9077 736572.0641 2392813.832 2023109.863 883908.1662 553592.9559 930633.6511 360550.8635 1272331.605 1778919.919 547145.1077 1231153.2 773102.7169 1039109.425 1064450.479 1725778.307 1940659.553 1902001.198 1149317.272 2385047.977 303780.5382 414520.8283 1009825.035 684482.0112 219790.4132 124835.3383 73194.90969
Phenethylamineglucuronide 588647.7989 666534.5752 63533.58638 774072.5378 134244.2521 375190.2315 2114853.767 735295.3266 83731.09673 946918.9633 1066139.15 297850.8527 178120.7007 260162.9484 264486.2721 5475750.615 2524947.863 81118.22414 496181.2187 256971.3757 260786.2606 114545.4256 895420.787 701075.5549 1674044.136 435276.5781 270393.5779 155841.8835 390630.2549 594139.4108 870164.3613 1212268.428 185043.5797 3476091.867 1973338.788 70058.6607 998512.7257 305032.9363 1343423.569 886147.6327 3460082.572 2599759.749 1155806.024 4469003.515 835689.3465 64620.34411 227711.5707 61383.90813 23146.97669
Pheneturide 14846289.91 58680067.68 79974.37093 8162643.753 5028319.741 2673695.479 36277437.23 55542078.9 44527.36195 36804321.34 18840386.86 14207665.47 36374340.84 16764229.77 31014536.38 51591354.79 4587662.182 44147.65625 7782693.008 7671471.206 51645742.41 11109360.98 6113903.768 350416.8047 7255699.363 8448995.759 38050.90899 9370909.644 2701609.394 661484.3998 77827254.22 35420977.55 98665.1472 32156059.32 9281620.047 8758393.685 30358333.59 4664957.05 47485663.95 6839548.166 2206637.414 83801484.26 126092.1824 3113241.828 19853377.14 36136.82484 139340.3595 15208.44166 20700.96116
Phenmetrazine 2446840.9 2405733.45 136087.0349 1687583.14 1297063.209 3541535.957 2135955.574 339698.8508 447496.1149 1479664.033 1281227.837 617811.6899 963948.3989 2184819.105 711333.6507 3801708.238 1884116.916 318887.7147 8641223.738 1821221.075 10473548.82 964030.5998 2188202.231 483868.8001 627556.7491 1789192.746 230476.9792 216701.8261 1246970.05 219493.4256 3310334.687 12509208.37 189326.6826 3532244.179 7450515.334 4066243.602 2149987.543 29490451.58 29909473.51 8497601.767 1516374.88 4100242.783 728985.0051 539468.7622 25708625.15 933422.172 165352.2724 361087.3398 188369.4775
Phentermine 23207620.54 15717784.78 13733753.47 19189497.83 67302638.34 75056347.5 58352242.9 143137774.6 48882262.82 15835751.21 46610275.17 46696248.56 83612668.88 12741467.05 48363613.81 16217903.52 23047067.78 23521530.69 18128668.97 24982239.43 40624973.29 38337768.22 62017430.91 84475571.62 119806730.2 128915478.9 71819359.65 30544860.97 59019327.99 42299668.93 99015004.59 83817543.69 37331508.21 34623578.88 61917637.59 89274554.87 14977764 24379233.43 8699226.261 22985603.61 70622382.46 83763269.54 60225998.99 8165439.8 16196076.08 33528114.3 5333675.252 3665732.927 2414639.284
Pinidine 418413.6735 844505.8666 1026230.116 1034845.286 431920.9433 235071.9729 251982.0939 2030220.88 692218.5243 629914.2192 732515.681 315911.2126 225580.7405 630176.2669 876556.073 225971.1879 158412.0676 1059453.328 116533.2195 1463249.659 937192.4581 990647.8509 2545068.837 654933.8402 1052995.661 1557356.791 2118810.019 687901.547 1008401.322 2015671.247 3027678.47 1254620.435 3102506.89 1353403.052 505245.4429 154690.4579 123689.7953 320819.5013 164049.4474 99993.81497 1256130.051 169140.3228 1088245.133 296525.3939 259108.3039 168169.8471 67242.23723 111622.3192 192063.6234
Piperazine 21813869.25 22071383.11 220219794.3 46410656.63 10393686.74 101563250.7 16163017.93 22156275.57 28306445.8 175916448.3 32132049.97 21315152.47 128501144.1 77054186.11 25943967.58 127021991.5 105255221.5 154348422.1 76432065.1 23493021.57 25221919.85 22670073.44 19807721.08 51540472.06 40976471.42 26016611.92 37562841.32 11199719.97 19305764.47 51395003.15 44730728.04 16182292.63 44502913.72 15826615.22 21068038.21 28777638.6 21613338.76 27699151.54 84536704.73 22659065.71 26106122.77 18220553.45 20563788.75 58204720.42 150058342.1 562821294.9 6226765.157 37297330.57 25524933.25
Piperidine 3702473190 3344662966 4216204914 2728726005 6509871003 5411099798 5673867556 5449145147 5258177553 1871868748 6823299657 3961920721 2339141364 1662585864 2181382113 1300313858 1968028921 3661584743 2638162854 3769989948 3855060965 8108348725 8034390675 6472052822 5824156536 8471852934 6633975064 3225070068 8307637659 4586692282 4605771373 6227119579 6377697037 3774271631 5099896219 4087457684 509558611.3 1596440243 1302982565 1557419443 5547475396 6495020462 3771106067 414554904.7 1407546530 3626249296 39982446.46 46629954.21 123732713.7
Piperlonguminine 1030505.341 894835.9161 112924.9313 1326282.231 675016.2245 326531.2884 1195926.761 608645.042 43888.59971 1007429.335 2504258.011 203887.7392 960554.5368 420999.8856 201401.6345 804259.0036 15185636.99 52164.52659 1039622.571 623923.7089 1894317.578 447639.1934 692074.1348 87793.58199 183386.513 1619515.977 85970.47304 2028668.691 4128271.833 459922.2227 8457228.116 3564195.703 672839.3764 1206876.589 216652.8148 220007.9089 2254573.875 1340767.533 2798942.561 1079531.196 760840.2271 5413880.6 206604.5003 1379698.856 1350541.699 149034.0046 224914.9599 22530.43167 5750.723458
Pregabalin 24497708.93 30344378.21 18056563.55 36888385.74 101880006 65807746.61 91024758.68 43839884.97 13229328.29 16743499.9 98778540.61 45321595.17 16155444.24 8098527.849 14570216.38 15558344.01 30711090.44 49954826.87 19728490.3 18919737.39 41476793.23 120308010.1 84712160.47 23009814.19 18517134.06 39502358.8 65614923.95 46510424.07 51570210.78 38578128.65 55701666.24 78845428.34 57467285.45 41724396.82 24422281.86 102531089.4 3385757.523 9331324.583 13891633.31 14362737.25 32381442.57 58369810.63 25006222.91 3768835.725 27998121.89 39540605.49 1591512.505 2691391.574 899629.6754
prolintane 246047.2129 755230.3949 268263.1767 224298.1186 727603.6434 203744.9395 561668.3441 828127.0079 1236747.645 2157086.437 1640095.269 1916396.258 153350.5079 351913.5589 1305522.767 347974.4485 721575.9716 118047.3606 449538.988 333280.0637 516812.2826 553435.1062 372401.2835 4621654.794 5644732.82 5019344.667 953427.5642 874515.5948 1614329.533 424128.1154 565090.6799 2750715.118 398330.8352 6618094.368 12557841.46 17316945.86 729213.6834 709426.5757 704794.3325 1191667.297 1711618.617 4315424.205 156509.1233 638099.5545 5317321.879 244162.5945 260639.981 95912.52598 95326.61837
Propylhexedrine 635487.3252 604405.4716 453972.0366 251143.6576 345003.0386 446441.6226 755393.0655 723066.6116 380234.851 368565.8792 583906.2025 456493.5082 670758.8543 628868.0785 1986071.185 393331.7327 287595.8033 148074.0259 705547.414 382916.4654 327713.9831 1077048.26 1532309.509 1903520.24 693199.8256 966519.5953 3598158.405 306914.0047 1678488.317 710794.4646 1441552.223 1397425.025 342702.5245 626397.8917 458544.1216 379728.6247 253815.2389 332158.9014 315611.9433 247381.2078 598503.0874 1107750.413 1078214.166 89845.12112 141059.0638 574442.7339 151770.2247 65626.96515 150583.2804
Pseudopelletierine 31014.66865 100474.6297 39329.96209 6531.905295 6164.624605 12561.7973 81188.67993 13417.68205 14754.02885 18598.62922 2759.190328 4337.510816 22172.162 53936.87134 5954.605135 34077.12409 37152.9013 28958.58842 7325.950604 7693.104214 63910.42777 32645.47397 5402.463745 31833.55265 8474.555984 179398.0323 111397.2804 3756.265569 11578.65204 31878.90187 129209.109 44894.14058 32947.64442 27680.37162 5207.304846 30360.93412 4174.764261 128555.8381 34488.81724 3605.573044 11868.28756 4924.173053 23326.46335 18158.91583 2165.486653 3431.740079 12643.50133 3860.475952 3504.275744
Pyrazolidine 617333.1729 488753.7812 2170250.658 420095.7136 941585.8174 341394.2955 7423.595635 765432.3475 212726.3357 222269.0893 403797.6081 615319.4396 212679.8145 362425.8276 200500.2159 624668.7353 390116.9124 129558.6475 191604.6252 1283823.438 1311310.384 41745.10654 50189.06655 44559.2618 142678.9436 953367.4782 836961.3463 459719.5138 466717.768 65130.09798 9504.304066 6059.638433 136797.8812 349724.7927 239692.1551 1350144.168 239134.1666 608367.3292 308872.9247 1825811.742 13443.45464 10530.95818 676063.3175 177790.3937 716808.2885 307351.6359 31628.87127 65089.59736 57843.24879
Pyridoxamine;2-Methyl-4-aminomethyl-5-hydroxymethyl-3-Pyridinol 35750.81766 24510.64873 13084.18133 15438.26657 29701.94769 22014.12517 18134.06473 113989.9519 53320.45706 3147.106842 6768.644435 78649.77714 12588.82176 55567.68729 69641.85403 10680.73745 64043.26735 52768.51014 45952.53736 6460.480873 40041.91518 38765.0828 15368.15265 35226.29565 48754.84899 17340.29636 25703.0564 35781.78828 7348.823814 53805.46883 240409.2221 8917.264557 45806.84157 74578.50826 1892.240062 29250.43158 13463.61912 52515.23816 11307.45666 10796.41367 5838.364705 27871.4712 25465.27692 1320.431243 56446.14237 19995.72154 10501.27026 3960.712421 4529.896233
Pyrrolidine 3836644257 2735109310 2911997727 3838634737 6040627403 4463362496 4064334008 5269729596 3422629943 2876406738 9779184357 5650739073 2782207320 1835716404 2941022146 1958346381 2720803886 3031933308 3030408505 4202656759 4244986574 11306554732 6574420777 5372751234 8986120656 5120011831 8026692651 4123960437 5708952290 4750585907 14313298108 9718442007 12666100789 6310470118 5279091821 7795763759 1001139212 3129224265 2154633524 3124274787 8897352158 4759128509 4308319051 1319048604 1643479434 3918988755 42206734.39 71978199.4 214579441.3
Quwenzhi 187122.0023 214576.7191 274614.5268 477246.9978 783902.0191 690673.465 328375.3638 539992.2506 273393.0888 711369.6365 1672961.839 471261.2945 262866.8691 155808.5892 911106.212 266478.5873 357930.223 224152.5777 286737.4071 301961.9952 236577.3757 1996675.688 555994.3559 441067.4271 758461.5191 1049894.861 246711.9345 411275.5781 512153.8814 1374976.068 285617.335 249304.8219 1492383.204 609725.9987 582147.7007 796162.7157 2695217.068 783703.7175 557394.5834 303479.68 233311.2614 689891.4718 680531.5276 293767.2473 836341.4859 223649.1288 261789.0626 107460.0995 75709.75874
rac-Etomidate 1560131.22 1120532.213 38778.94531 190676.4718 552190.3624 330871.1611 1243767.201 1605596.393 329616.6054 158796.2399 385590.934 138468.9742 149223.8832 35358.02337 118727.5892 98126.65163 1038448.453 32182.94769 1883295.774 3670715.549 15593091.02 154821.0228 1075822.93 15990.41508 257339.8314 45967.16121 646734.4996 56129.86091 1343786.461 145444.6892 172527.6763 1543901.943 42628.58013 286530.672 409877.6808 227876.6315 482473.27 299652.4103 1074104.246 115920.6566 1802930.914 921585.4207 83776.85587 440269.9266 49046.77442 348533.8807 81946.51293 27012.04906 23372.44615
RH0365500 145795.7372 2633085.294 1424049.137 1001918.363 2460290.373 6207527.277 722782.7018 902977.4543 6631072.844 269208.9649 2937215.624 1654065.485 363187.8504 399549.6437 847910.1172 5391445.312 418006.4211 616042.0081 778391.6664 273830.1976 1974219.63 2469808.388 3661107.179 555918.9388 1119388.726 6773267.388 5490975.316 1444514.808 2035878.216 1292186.012 2797963.145 2024418.702 951041.8849 421346.4532 13812974.52 8040062.179 161389.2003 2329414.14 5072102.606 4410975.397 3324483.411 6258009.797 1762752.388 335010.552 4274223.789 3133009.334 62096.61804 107935.2437 65683.74206
Rilmenidine 466707.5193 149243.5905 123012.4219 390849.735 357882.5425 444701.1184 957812.9069 233215.3454 373299.0942 418950.0542 1071339.18 1632110.38 454281.1617 416754.2288 1228504.011 128054.7932 64229.52123 89542.95675 492028.6668 381623.5054 379421.9363 645783.9676 147895.8904 142819.3278 736673.3881 3505936.516 296747.2966 1291126.849 3110136.233 175469.2505 3705581.974 725638.3138 347691.0331 2498756.672 1510483.115 221580.4287 627089.8591 275523.9445 822675.7127 580074.7431 241427.7933 1987317.596 182354.5664 179747.0473 378998.7753 232657.5503 156255.3157 33132.28238 33299.58025
sedamine 278234.2485 286140.1585 39599.45462 226862.1424 46100.31641 49498.11562 29846.23005 139663.9493 71051.3199 195874.1135 52051.78264 110538.3512 118775.055 34786.07823 42521.79837 39051.3933 42195.0134 26828.95108 183786.5594 1218874.661 58690.62245 47978.74077 159913.9185 117107.5211 46260.13304 576472.4064 36402.84369 159292.1137 319813.2459 39417.09138 15487.32042 10513.50727 92665.27108 86818.50293 74034.2576 91955.43997 96672.70285 203669.9497 219761.7972 1590467.487 7416.751409 12117.2852 60364.88796 66522.70653 233235.0019 46672.09919 25914.69354 18407.64892 16918.9757
Selsun 1062987.47 1974612.332 33311.64372 2155949.776 1409338.952 504421.4705 150935.5819 297915.7374 29603.89609 1427263.819 1557197.904 1855593.264 57800.56502 54930.18487 50567.51884 829088.3336 876276.4934 34725.62951 488009.9873 912263.4205 467363.9487 88403.91728 79589.81707 106021.1692 381695.8664 553860.1172 54917.68574 709154.5844 207892.3799 20979.76783 253785.9812 77094.48585 56418.84138 2787720.687 852244.1565 672268.2069 455526.0355 1487296.566 546004.9631 1651423.944 201716.8998 65129.40044 48399.57583 945526.9773 1159613.798 39502.06938 48756.35238 14726.31703 13152.72767
Ser-Ser 3719155.191 1463377.338 142349.4811 2184342.091 1260866.705 3842712.97 11840514.24 3602897.208 229095.933 3249446.544 12331351.28 4375070.702 961974.8439 1087072.64 318003.6999 1990766.283 6296884.585 84111.16457 1984563.43 6135863.246 1395507.828 478325.3153 909901.1458 731577.5856 1415300.181 1894036.322 122188.8314 299932.1808 471907.3338 131704.839 78450.04103 4086297.01 132734.3458 5193349.295 6250311.706 10388600.38 2543164.568 5733944.555 1053925.289 3646709.887 1458847.615 2688875.044 179315.9126 2751289.131 7001661.11 136752.6698 86620.62618 61849.88535 54944.21105
Solasodine 1819496.876 7981813.222 2374238.18 3786792.917 12670507.26 12533539.99 10384079.44 8913511.398 3096135.264 2448107.463 40857623.43 17948103.23 564645.0122 339213.372 820115.2033 961770.6762 1155314.795 270540.5168 947352.6013 4803467.046 3879234.822 15205947.15 35975197.29 3748253.78 14936612.85 34892874.29 17374586.35 2008924.925 16075168.32 2574261.073 39934634.94 67120961.96 20920422.65 38473060.27 36760534.99 26151785.01 3360180.148 3639062.416 4717459.817 3432330.495 14652883.07 95721030.45 4320188.637 644547.5115 4796436.608 2783773.97 569310.7986 168237.5053 109494.4
solenopsin 1914219.556 840070.2517 2173733.652 1170657.713 338099.2962 1316047.062 4362703.173 3650103.157 1460390.382 1795397.645 2288914.545 1220934.287 1846139.749 1184592.831 1872916.121 1496778.628 296368.7493 1579402.311 1566218.313 845828.0079 2381507.004 1641767.991 1760677.587 9219993.586 1171975.328 629347.7031 1512504.457 276308.9374 711732.2341 723531.2563 4247303.285 6453744.78 624391.2482 1406223.722 277169.7242 1994215.481 804953.2364 522691.5624 544461.5282 352841.5153 2432471.223 7097270.103 2065836.493 331263.0986 787453.6473 1608854.852 226211.3179 155404.0633 319037.9994
Stachydrine 20610.43808 56872.06368 121458.8089 33829.83787 53633.0449 139361.136 45224.18825 46227.50458 40557.10506 28439.13066 46997.09938 119446.1555 28721.80196 83665.6508 40241.51983 38677.76729 8217.196895 7156.029838 56084.38567 47275.84772 132900.028 133949.9026 19679.63639 349063.0981 99376.25088 7830.734375 107000.2661 30912.80769 57744.37585 13738.6477 671909.8543 1182818.118 43825.13882 73644.90818 9499.565986 24289.39977 46665.17921 7949.031923 27437.95981 40249.19228 844678.9911 3517.249812 77421.74011 4888.001709 20695.46659 22306.12245 33259.56288 42371.09134 16216.7236
SteroidO-sulfate 29228494.38 2276300.992 3463681.621 6923081.139 2129582.28 2574065.897 15627368.67 6297656.558 4653697.067 11256814.27 2801231.559 2870775.313 5124571.017 2907664.003 10192026.94 5346308.555 3654126.206 1095666.711 8212183.484 2448423.006 2104142.026 8085872.799 4747637.337 32808381.26 10659199.13 8081018.112 8052267.877 10602084.82 6949814.261 7910052.187 15385931.55 2636833.897 6321743.828 3616882.105 4362165.282 6318971.822 25922341.14 1450413.16 2812351.106 2681887.103 11663583.94 3055958.815 4443493.673 1952258.59 4805035.686 2295859.771 4379729.956 1590581.642 2013801.53
Tapentadol 123394.9749 297760.225 218298.2249 201945.3306 243512.1733 343987.7968 1569312.619 230165.7781 481806.1494 684973.1368 1316314.232 2448035.783 140616.6051 108503.7981 399586.4954 279524.958 132014.3723 113798.9049 236687.8551 183146.9917 233368.8031 340564.2661 137486.653 2030768.614 1605115.472 1128744.785 357311.7181 338493.6764 842347.7309 722976.7142 299469.2991 243855.1064 164676.8351 3903941.385 304241.4262 4106350.16 319891.1989 1733073.074 548177.3926 525551.7281 567892.7357 283142.7821 71963.07016 765154.8921 1957557.034 180782.4772 205723.3917 79570.69508 72262.78995
Taurine 599824.6385 1236633.578 18203.53624 712717.8954 794476.7769 656669.6042 5237.514984 155881.0201 25446.55479 9033341.626 28532.11486 183731.0286 30839.45736 42171.5229 32803.11691 2922937.215 3310653.068 38970.50607 1134638.291 268151.5619 205360.9294 29418.43906 9934.701645 21758.89755 17937.45047 231495.4827 26048.47051 908378.6438 19130.61464 6473.635011 60748.13846 51176.42786 9517.719866 28046.90472 301767.2963 121140.8555 187200.0656 605713.4231 266379.8082 1065075.366 17224.21663 22244.93923 41824.5052 46193758.47 9577130.785 23344.37982 30611.73162 4037.725831 4410.664345
tetridamine 64683.46058 145688.4302 108285.7329 244194.7369 126666.5818 92546.3758 89322.07686 321833.0243 111789.2398 465931.6878 293878.0121 511588.311 73269.79988 114834.7252 81208.78144 92136.20678 99951.60222 43002.90176 274884.0949 94054.8102 135912.5859 843748.8767 74370.616 128732.5525 202838.7256 184622.3981 64290.01258 156725.9925 168317.4509 78237.05188 369591.0072 179448.2611 81733.86205 336236.9347 2645929.023 389868.1889 463450.6281 231211.131 711350.6158 136782.6467 81683.23923 107606.8928 102761.4655 157468.9834 397003.7858 134035.9359 57164.3849 52819.79025 29720.6254
tinoridine 1680671.48 2582228.607 423270.9346 9628311.305 16412257.46 1858200.261 56816257.65 1607803.762 74772.18804 7406661.49 9287462.616 7138295.457 12358141.65 9735046.182 17473101.56 39036351.59 40895768.38 49538.56764 6986819.196 16801233.67 37678687.08 7268266.952 2309908.924 183317.5459 3913803.544 8292578.986 59733.3182 15619007.19 4750922.389 60028.65657 20897086.57 10971799.55 437386.0858 4743934.398 704897.3752 1795984.537 6908061.613 7196261.906 11995172.07 8056350.231 2325578.384 26935310.47 64256.2248 47841164.57 4216007.092 703938.2357 204703.8391 24068.49002 25307.91832
TO0127900 1061185.869 963401.3958 588550.9991 345311.808 226690.8176 1788983.73 740488.4937 259896.1417 811459.1303 731984.7685 248619.1682 1036394.039 412410.4745 1394886.539 1376470.117 1642271.307 1562055.792 779191.8059 1065631.375 1054409.099 612495.2852 1826911.139 1175558.546 2245919.32 374660.4963 1477370.884 947317.0834 975770.9638 2026805.841 375370.5046 2910665.591 1645156.763 1505223.461 876074.7317 337963.4989 409387.4864 603817.094 1885202.799 802943.5536 1480316.605 3259840.477 374102.7465 1324643.985 655290.1671 13354062.66 1174781.699 1205875.528 904558.2192 857976.9082
Tocainide 858684.3196 2204117.429 10699485.97 2067364.293 2528319.866 2600058.459 615684.8738 2967567.605 2394140.592 997576.2665 429086.7883 4063076.07 2447651.15 5006779.651 3462538.43 1565565.06 933193.633 2220598.151 2470114.081 922696.4291 1657971.906 10504372.12 303688.2214 659117.6577 4574083.722 470131.3898 2192779.333 2731860.572 3330723.979 3861626.327 14894339.56 3343504.022 6914256.696 2344228.024 223110.2671 2133531.694 1525943.954 1203622.99 824196.0985 231374.9317 319445.2854 1178534.509 3649688.851 1895552.483 531770.7904 1360984.19 528315.5106 351564.4626 475101.5447
trans-2-Dodecenoylcarnitine 2637367.238 3083942.364 221263.8319 1228950.765 3655146.227 1033023.862 3211131.536 2330522.692 535492.6199 1029309.371 3961719.471 2263574.59 4156619.76 10705983.66 3490077.559 1561364.211 1072230.802 64933.59491 875505.7236 749241.7412 783075.6989 420203.0384 11923284.89 735213.1178 4163122.609 4921689.021 298179.514 1449279.053 4628702.225 78660.48942 593979.5692 14638263.68 219550.5726 5792462.442 8173174.085 2219187.055 1609941.712 2308952.317 2245224.86 16171396.28 7516021.171 6978919.889 121604.6468 2828691.556 2045433.637 233560.043 204861.3096 69852.6322 65380.12683
Tridecyl 4-hydroxybenzenepropanoate 1940378.495 3564774.027 143054.1225 496869.3825 230635.9978 266903.9307 310394.1462 301793.777 25270.97629 776256.1391 1323683.516 613160.5002 20579.49864 46333.92454 118258.2044 52401627.53 36325028.51 16742.69539 1920839.967 1845290.491 949431.1882 153711.5889 699195.674 7702.938323 2531319.797 706692.0367 8582.833747 15324.6501 84626.86889 9682.110221 3833479.864 3183097.535 147824.6617 14830487.56 246741.0699 1580724.39 3920607.764 2754693.198 1781413.598 230309.6812 616233.6766 13177883.79 10516.32815 8680834.732 1671953.777 237912.0757 69184.35849 8134.498354 4445.773085
Tridemorph 1440562031 545533808.6 524700165.3 440157724 597909450.9 496656903.7 1212453830 1319451225 1001008254 1294550483 775545266.7 573346525.4 704643597.2 541553836.1 836492880.1 718555698.8 1069072319 255035288.1 561461500.7 352442430.6 483884439.1 468396823 913435628.7 1442759946 1504159125 765260814.3 930352418.6 466632702.9 1085924866 426086306.9 873091102 1316821447 994625448.4 1544642835 442107909.8 1064041516 300844793 327281327.7 291021023.2 404454437.3 1261723585 780890300.1 797938820.6 333086486 940185552 397359272.4 70464800.13 93931312.86 122371526.4
Tris(hydroxymethyl)aminomethane 1271026.752 1034660.104 201472.6818 614136.8687 920565.9905 146675.7093 1502055.806 390930.6932 104858.6969 967891.8709 915786.6071 518102.3594 33508541.69 5811551.585 1262365.732 2777311.469 1217333.599 453607.2532 460896.2669 1879704.11 1028031.27 1022814.438 798218.6468 138936.6219 1485334.601 728505.0392 405749.0462 1580665.919 575281.0707 390034.6544 3502806.41 915798.304 243999.0605 879428.0238 1221430 338609.8134 1000656.064 568680.2308 988955.2829 387208.8832 653016.4096 2758706.496 945252.687 2214156.433 12650324.47 634438.3022 653669.253 282397.3608 239268.0621
Tropinone 686902.728 252504.1346 250450.371 309829.5563 846186.6983 516442.808 473398.0294 342186.639 212145.5653 793047.4874 1763276.182 478893.2903 1061923.766 194481.818 1291066.237 570314.1728 607710.0628 337015.2301 485432.0688 295901.3664 187592.8261 938025.9287 559592.9812 475242.925 1919850.589 1344252.678 1103650.204 317506.1188 1222487.178 1274923.76 724187.7508 322004.9272 829922.7772 922139.6727 169728.6692 821959.2087 350887.4142 416788.0116 217941.3871 166647.0231 658247.4934 1325676.572 2133471.558 81897.57223 267597.5311 272401.6364 207707.6267 79522.7599 40681.63465
Tryptoline 20171713.38 22620914.54 1548221.22 21018945.06 15057541.48 19158612.92 101914425 35510602.41 4924531.213 38419534.3 29079028.35 18157585.71 60756936.13 69650874.62 30047527.58 69677477.69 53911007.13 1185692.618 15521625.15 12703464.01 15871010.63 33779199.82 77373237.66 3764244.493 38616097.56 54471091.32 5052216.31 51214884.03 54246257 5724391.02 66378841.18 48010702.59 5991172.291 40766982.48 16532940.16 8058748.158 37782514.93 15854198.55 42798555.7 20123082.78 29034088.58 80155081.54 2578844.365 41619053.59 30920859.12 1445012.347 1554923.454 341308.2849 272283.4573
tuaminoheptane 980851.6625 1249438.557 2826909.447 1544927.681 1001839.583 696908.4281 450887.1147 3808078.107 1601531.543 1874828.649 1642358.578 1766039.763 520730.7572 548278.8478 521316.1245 516605.918 797547.8462 1252239.721 1847724.216 1015091.099 757007.4269 1585945.131 2657952.249 995374.2945 2908958.093 1793100.404 13998478.45 1871717.742 929546.8088 2514427.611 6099903.046 2705799.717 6328634.53 3258244.045 1349286.829 766425.886 578120.2155 569506.0578 450158.5481 591691.5764 2106574.646 294644.7515 1204529.208 119314.3585 498280.7147 482837.6267 330058.1407 234844.936 228369.864
Tyrosyl-4-hydroxyproline 13794898.5 17785548.86 240433.7342 19836594.98 16370689.4 10700527.32 394090.608 5822575.643 378281.4124 25220205.61 18181954.87 33992653.98 576750.8088 1380152.448 770180.4764 14770071.59 13038031.97 155419.3611 10565761.29 10614567.26 10527053.11 598194.9897 1295463.358 1960248.93 3701876.643 19686244.37 198381.1631 7791260.811 1109221.402 267245.1502 75349.65754 264490.4786 679838.5648 8139688.701 34453427.33 27882044.03 19145688.34 24222362.54 19311509.34 28127478.59 644064.8418 418830.7467 389623.0908 31395945.33 13996607.97 265590.0822 419132.0605 99116.35442 99921.08797
UNII:6S7S02945H 1713920.657 786628.1589 626089.0527 1129233.898 839588.2717 1892068.2 2034159.833 1635808.883 954813.2539 2164565.23 2343714.958 953069.8815 625809.3734 931344.9264 1300291.785 813461.6728 605001.7006 612416.6198 1774729.885 989574.8458 574055.1424 3286082.727 4978593.045 1085176.637 1125157.002 940043.722 2843657.33 729882.5651 6804386.739 1469873.701 3044816.101 3442557.561 1497729.775 1201622.41 963729.8635 1727001.322 428440.4953 549915.9258 510604.9664 305381.2826 1966671.535 1125597.982 3484829.161 322873.4434 440202.7736 2368496.33 164644.3949 188194.2297 277546.7023
valpromide 463704.4341 276269.611 711762.9014 735300.4133 703912.2961 1241374.081 525312.2304 363207.1229 3429498.57 692304.1372 1361383.942 469593.5921 750713.5448 6749324.568 1737487.849 686134.2988 1639655.389 633795.3269 1477140.517 1281592.343 593228.7809 695573.0482 1200600.278 697156.9842 3579838.381 843774.9802 1471504.067 367805.7189 825128.7254 990769.9028 917137.0042 210365.6295 1669354.925 323645.2348 3860919.296 578387.9486 1592581.593 1039265.275 2446132.977 888821.806 1684602.931 2088088.608 2582157.489 485924.8919 2864329.993 22865443.62 1574352.822 486964.7893 1369802.244
voxtalisib 21039.35514 50400.46201 160754.109 59675.62952 61333.7172 66247.44297 32809.18104 300069.4558 72077.97223 85173.7036 24779.82966 200331.7845 29086.17231 44140.45583 160192.0031 11284.57407 63186.907 57679.14603 197052.362 34874.36991 70959.60224 105448.5158 73524.89857 49669.49992 150245.4798 36577.81031 1423580.691 109394.2608 58735.49614 84938.1645 163780.7697 591392.486 80331.6194 33238.24184 66678.84461 165536.6071 42846.76845 46310.31355 27036.31762 64880.60758 154884.5818 4029.617108 223392.8708 1432.977646 55772.45773 37159.80131 33559.23137 19363.38176 13853.53309
WLH 23219849.84 5861987.585 8301317.636 4808487.734 2421047.026 13977779.52 8640626.607 15340618.72 1289763.479 3730018.702 3314270.691 5569160.821 5480714.68 1054554.446 7733192.654 3023646.447 1560766.242 776009.6525 7470899.496 4901781.9 7409141.733 9844067.379 5589351.069 9928439.099 2852822.179 3114174.186 4063273.79 9355631.321 6539043.367 10964449.1 19757405.65 8985623.533 15400290.64 6685925.87 3865447.128 5548680.255 14772388.01 2418890.363 21185196.25 7097341.342 9198906.157 4362190.685 9113361.867 953999.8784 3787764.605 3140910.143 3911848.03 1535696.451 1804524.257
WS1228A 64972.15815 114639.7605 137452.3902 2018087.066 3183855.091 616457.7157 106698 518436.2423 109008.1985 1508443.411 6600199.362 4734431.481 183042.7663 122374.2694 111201.2064 313406.7892 605176.6381 45354.35597 1065496.157 211207.9297 967786.7685 185350.5415 26136.47453 65383.07252 168353.513 568374.3414 70557.87686 347601.831 407572.8623 87711.20451 15088.9408 15562.57338 83165.1832 9371527.212 18873101.95 13787933.35 3819510.397 989354.6782 3358304.82 6337774.124 40904.66995 20244.05788 229618.466 8148307.771 8146743.02 201594.0058 90022.24047 38124.18112 55247.85205
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name Calc. MW m/z RT [min]
(-)-Lupinine 169.1461875 194.1731375 6.26675
(+)-exo-5-Hydroxycamphor 168.11466 169.12201 1.031
(+)-N-Methylconiine 141.1515157 148.0197643 6.987428571
(2,7-Dimethyloctahydro-1H-cyclopenta[c]pyridin-4-yl)methanol 183.1618825 208.18883 8.0285
(24R_24'R)-Fucosterolepoxide 428.364335 429.3716117 1.332333333
(2E,4E,16Z)-1-(1-Piperidinyl)-2,4,16-icosatrien-1-one 373.3336321 374.3409093 6.375714286
(2E,4Z)-N-Isobutyl-2,4-decadienamide 223.19299 224.20022 14.625
(2E,4Z,12E)-1-(1-Piperidinyl)-2,4,12-octadecatrien-1-one 345.302105 346.309375 2.421
(2E,6Z)-N-Cyclopropyl-2,6-nonadienamide 193.14628 194.153555 3.2105
(2E,6Z)-N-Ethyl-2,6-nonadienamide 181.14639 182.15369 13.747
(2R)-1-[(2S,4R,5Z)-4-Benzyl-2,5-dihydroxy-5-{[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]imino}pentyl]-N-(2-methyl-2-propanyl)-2-piperazinecarboximidic acid (non-preferred name) 522.32352 523.3308 4.492
(2R)-1-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-3-hydroxy-2-propanyl (5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-icosapentaenoate 499.26813 500.2754 3.843
(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-Docosahexaenoyloxy]-3-[(8Z,11Z,14Z)-8,11,14-icosatrienoyloxy]propyl 2-(trimethylammonio)ethyl phosphate 855.57733 856.58367 2.998
(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-Icosapentaenoyloxy]-3-(stearoyloxy)propyl 2-(trimethylammonio)ethyl phosphate 807.57516 808.58197 3.578
(2R)-2-{[(2R)-2-{[(2S,3R,4R,5S,6R)-3-Acetamido-2,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoyl]amino}propanoic acid 364.149455 365.156735 14.4105
(2S)-3-Phenyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)propanoic acid (non-preferred name) 327.13095 328.13822 1.83
(2Z,4E)-1-(1-Piperidinyl)-2,4-icosadien-1-one 375.349204 373.9550193 10.53626667
(3R)-beta-Leucine 131.0945064 132.1017848 6.608363636
(3S)-3-(Pentanoyloxy)-4-(trimethylammonio)butanoate 245.16199 246.16926 4.378
(3S)-3_6-Diaminohexanoate 146.10513 147.1124 4.62
(3Z,6E)-N-Hydroxy-2,4,4,7-tetramethyl-6,8-nonadien-3-imine 209.17747 242.210905 13.595
(4-amino-1,2,5-oxadiazol-3-yl)(1-pyrrolidinyl)methanone oxime 197.0901232 198.0973511 1.45
(4E)-2-Amino-3-oxo-4-undecenoic acid 213.13577 246.16937 4.313
(4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one 408.1754967 409.1827733 1.751333333
(5S)-5-hydroxy-1,7-diphenylheptan-3-one 294.72814 295.7354729 1.235571429
(6E)-5-Hydroxy-4-{[(1R,2S,5S)-2-hydroxy-5-isopropenyl-2-methylcyclopentyl]methyl}-6-[hydroxy(phenyl)methylene]-2,2-bis(3-methyl-2-buten-1-yl)-4-cyclohexene-1,3-dione 518.30565 519.31279 0.909
(cyclohexylmethyl)pyrazine 176.1309467 187.81362 3.854666667
(R)-2-Methylimino-1-phenylpropan-1-ol 163.09955 181.13334 14.016
(R)-Acetoin 88.05268 89.06016 1.803
(R_S)-Tetrahydrobenzylisoquinoline 223.13533 240.15582 2.9295
(S)-Carnitine 161.10484 162.11212 6.5635
[FA(16:2)]N-hexadecyl-ethanolamine 299.2815386 300.2888314 2.569428571
[FA(20:3)]11_12-epoxy-5Z_8Z_14Z-eicosatrienoicacid 320.23507 321.2419 1.13
[FA]O-Palmitoyl-R-carnitine 399.33371 400.34099 3.469
[FAamino(5:0)]2S-amino-pentanoicacid 117.0789552 118.086319 7.861129032
[FAhydroxy(20:3)]11_12-dihydroxy-5Z_8Z_14Z-eicosatrienoicacid 338.2449 339.25217 1.017
1-(1Z,9Z-octadecadienyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine 773.53311 774.54039 2.697
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine 567.3308767 568.3381533 3.852
1,1'-(3,5-Pyridinediyl)di(1-decanone) 387.31263 388.3199 7.526
1,2-Dihydropyrimidine 82.05335773 89.05583682 13.48963636
1,2-Dipalmitoleoyl-sn-glycero-3-phosphocholine 729.52904 730.53627 3.173
1,4-Dimethylimidazole 96.06904364 97.07636455 8.185818182
1,5-Methano-1H,3H,11H-furo(3,4-g)pyrano(3,2-b)xanthene-1-crotonic acid, 3a,4,5,7-tetrahydro-8-hydroxy-alpha,3,3,11-tetramethyl-13-(3-methyl-2-butenyl)-11-(4-methyl-3-pentenyl)-7,15-dioxo-, (Z)- 628.30421 629.31148 1.434
1-[(8Z,11Z,14Z)-icosatrienoyl]-sn-glycero-3-phosphocholine 545.3485 568.33778 3.558
1-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine 493.315375 494.32264 3.764
1_2-Diaminobenzene 108.06869 121.886564 8.752
1_4-Lactone 86.0368 190.10709 1.326666667
11-Aminoundecanoic acid 201.172463 202.1797383 9.224533333
11-Nitro-1-undecene 199.158165 200.165445 3.392
13-hydroxy-alpha-tocopherol 446.37513 438.377055 0.83
1-arachidonoyl-sn-glycero-3-phosphocholine 543.33102 544.3383 3.791
1-hexadecanoyl-2-[(11Z)-octadec-9-enoyl]-sn-glycero-3-phospho-(1'-sn-glycerol) 748.52176 749.52904 2.908
1-Linoleoylglycerophosphocholine 519.33261 520.33834 3.861
1-Methylguanine 165.0646283 166.0719283 3.117166667
1-Methylpyrrolinium 83.07347 167.153945 7.8985
1-Nitrosopiperidine 114.07968 97.07643 0.412
1-Oleoylglycerophosphocholine 521.346765 522.35386 4.19075
1-Palmitoylglycerophosphocholine 495.331 496.33823 3.7655
1-Phenylethylamine 121.0889425 128.481255 11.1705
1-stearoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion 745.56047 746.5678 3.372
2-(3-Hydroxy-3,7,11,15-tetramethylhexadecyl)-3,5,6-trimethyl-1,4-benzoquinone 446.3750467 435.37529 0.963
2-(3-Phenylpropyl)pyridine 197.12 198.127275 3.053
2-(6'-methylthio)hexylmalate 264.10358 265.11086 4.986
2,2'-Iminodipropan-1-ol 133.11002 134.1173 4.717
2,3-Diethyl-5-methylpyrazine 150.1152275 167.135775 4.79075
2,4-Diaminotoluene 122.084575 123.091735 7.258
2,4-Dimethyl-5,6,7,8-tetrahydroquinoline 161.120215 162.1274633 12.35666667
2,5-Diethyl-3,6-dimethylpyrazine 164.1311825 165.138475 4.606
2-[(11Z,14Z)-icosadienoyl]-sn-glycero-3-phosphoethanolamine 505.315555 506.32315 2.1015
246I1D7TDL 207.16171 190.15845 3.13
2-Allyl-6-methylpyrazine 134.08413 135.09141 4.58
2-Amino-3-hydroxy-15-methyl-1-hexadecanesulfonic acid 351.24493 352.252206 1.9568
2-arachidonyl-sn-glycero-3-phosphoethanolamine 501.2841 502.29131 3.373
2-Dimethylamino-5,6-dimethyl-4-hydroxypyrimidine 167.10548 168.11276 11.711
2-Dodecylbenzenesulfonic acid 326.19314 344.22697 0.531
2-Ethyl-4,5-dimethylthiazole 125.08404 126.09137 1.416
2-Hydroxyphenethylamine 137.084075 120.080875 0.415
2-Isobutyl-3-methoxypyrazine 166.11039 167.1176625 7.68425
2-Methyl-6-[(1E)-1-propenyl]pyrazine 134.08414 135.09142 4.36
2-Methyl-6-undecylpiperidine 253.2764 254.2836865 7.951705882
2-methylbutyrylcarnitine 245.16202 246.1693 4.045
2-Methylcholine 117.1154386 118.1227 9.455714286
2-MethylpropanalO-methyloxime 101.0843124 102.0916214 9.635163265
2-Methylpropanaloxime 87.06869385 91.23200692 12.87884615
2-Methylpyrrolidine 85.089588 86.09688 6.3276
2-Pentylpyridine 149.1201167 161.4784444 1.379111111
2-Phenylcyclopropanamine 133.088945 171.6251975 4.6315
2S-Amino-tridecanoic acid 229.203722 230.210998 9.261
3-(1-Piperazinyl)benzisothiazole 219.08248 220.0897575 1.69225
3-(7'-Hydroxy-4b',8',8',10a'-tetramethyl-5-oxotetradecahydro-2'H-spiro[furan-3,1'-phenanthren]-2'-yl)-1-(4-methyl-5-oxotetrahydro-2-furanyl)-2-butanyl acetate 546.35325 610.37005 13.695
3-(Isothiocyanatomethyl)-1H-indole 188.04028 221.07376 1.077
3-[(4E,7E,10E,13E,16E,19E)-4,7,10,13,16,19-Docosahexaenoyloxy]-4-(trimethylammonio)butanoate 471.33348 472.34075 3.386
3-[(6-Oxodecanoyl)oxy]-4-(trimethylammonio)butanoate 329.2193267 330.2266067 1.852666667
3-Amino-3-(4-hydroxyphenyl)propanoate 181.07371 182.08098 5.195
3-Amino-5,7-dimethyl-1-adamantanol 195.16211 196.16947 14.389
3-Dehydroxycarnitine 145.1100148 146.1172911 4.737446429
3-Epihydroxy-2'-deoxymugineicacid 320.12314 321.130414 14.2776
3-Guanidinopropanoate 131.0694163 132.0766113 8.321875
3-Indolepropionicacid 189.0785933 203.7614033 1.567666667
3-Methyl-3-phenylazetidine 147.1045 165.13832 13.73
3-Methylcyclopentene 82.07842 100.11231 2.929
3-Nonyl-1H-pyrazole 194.17768 195.18528 3.008
3-Phosphonooxypyruvate 183.977815 184.98521 12.8525
4-(1,2-Dihydroxy-2-propanyl)-1-methyl-1,2-cyclohexanediol 204.13566 222.16951 12.886
4-(1-Hydroxy-2-{[6-(4-hydroxy-4-phenylbutoxy)hexyl]amino}ethyl)-2-(hydroxymethyl)phenol 431.26849 432.27578 0.868
4-(4,5-dihydro-1H-imidazol-2-yl)-2,6-dimethylmorpholine hydrobromide 166.11013 167.11752 4.364
4,4'-diapolycopenedial 428.27158 429.27886 1.55
4,6-Diamino-5-formamidopyrimidine 153.064705 154.071965 2.776
4-[(1S)-1-Cyclohexyl-2-(2-piperidinyl)ethyl]cyclohexanol 293.2715036 289.3667809 4.558363636
4-Aminopyridine 94.05347167 95.06074833 14.15283333
4-Guanidinobutanal 129.09002 130.09729 4.798
4-Imidazolemethanol 98.04846 99.05557 0.817
4-Methoxyaniline 123.0683443 133.6644514 10.62128571
4-Methyl-2-propyloxazole 125.08375 167.11752 2.205
4-Nitroaniline 138.042785 139.05005 1.934
4-Trimethylammoniobutanal 129.11504 130.12244 2.224
4-Vinylpyridine 105.05796 106.0653224 6.856142857
5,5',6,6'-Tetrahydro-3',6'-epoxy-beta,beta-carotene-3,5,5',6-tetrol 618.43041 619.43768 1.017
5,5-dimethyl-3-morpholinocyclohex-2-en-1-one 209.14093 210.14821 3.566
5-Aminopentanamide 116.09471 99.09192 0.093
5-Methoxy-N_N-dimethyltryptamine 218.141285 219.148565 3.578
6-{[2-(2-oxo-1-imidazolidinyl)ethyl]amino}-2-pyridinecarbonitrile 209.12585 210.13315 5.212
6-fluoro-3,4-dihydro-2H-pyrano[2,3-b]quinolin-5-amine 218.087388 219.094652 1.008
6-Methylnicotinamide 150.0790675 197.8488025 5.934
6-methyltetrahydropterin 181.0959538 182.1032263 2.88075
7-Aminomethyl-7-deazaguanine 179.08028 180.08755 2.26
9-cis-Retinoicacid 300.208295 301.21557 1.0575
9-fluoro-17?-oxa-dextro-homoandrosta-1,4-diene-3,11,17-trione 332.14341 333.15068 1.255
Acetylcadaverine 144.1263 145.13348 14.221
Acetyl-L-carnitine 203.11562 204.1229 5.757
AL9450000 84.068995 85.076475 13.503
allopurinol 136.0381714 137.0454657 3.127428571
Amfepramone 205.14683 433.28306 0.119
Amide C18 283.2870225 300.30743 7.2855
Amide C22 339.3494025 340.356675 0.95775
ammodendrine 208.15705 203.1608067 3.469333333
Amorolfine 317.2712029 318.2784806 11.81564706
Amphetamine 135.1045883 148.4088061 6.961722222
anacardic acid 348.26579 349.27306 0.958
APM 175.084 208.117475 1.776
Arachidonoyl Serinol 377.29428 378.30256 3.304
Atagabalin 185.1415229 200.5894007 8.415
Atipamezole 212.13075 213.13797 2.917
Benzamidine 120.06874 153.10214 14.984
Benzylamine 107.0735096 116.2239787 10.9363913
Bethanidine 177.126105 178.133385 3.598
BORRELINE 266.14152 267.14879 0.973
Buclizine 432.23286 433.24013 1.216
butoctamide 315.2037881 316.2110456 2.2546875
C18-Carnitine 427.364825 428.372095 2.959
Candoxatril 515.286605 516.29388 1.1445
Capryloylglycine 201.136476 347.44179 3.9396
Capsi-amide 269.2713061 270.2785822 7.090777778
CETABEN 361.297065 356.3007983 3.595
Cetrimonium 283.323137 284.330413 3.185
Choline 103.0999293 104.1071817 5.18886
Cholinephosphate 183.06552 184.0728 3.84
Ciclopirox 207.12582 208.133095 8.569
Coniine 127.1359633 128.14333 1.065333333
Creatinine 113.0589255 114.0662773 9.908909091
Crotono-betaine 141.11537 142.12262 14.314
Cyanopyrazine 105.03219 106.03938 14.172
Cyclo(leucylprolyl) 210.13671 211.14391 14.74
Cyclohexane 84.09413 85.10141 1.175
Cyclohexapyrazine 134.0842125 135.091515 10.66675
Cyclohexylamine 99.10491083 106.9500375 10.84091667
Cytidine;1-beta-delta-Ribofuranosyl-Cytosine 243.08484 244.09212 4.547
D-2-Amino-hexano-6-lactam 128.095105 111.091895 7.8945
DD9275000 132.068608 133.075901 3.48525
Deanol 89.08440333 90.09179333 14.016
deoxyhypusine 217.17832 218.18559 4.202
Dexamisole 204.0717613 205.07904 3.105375
Dicyclohexylamine 181.1827386 182.19004 13.71514286
dicyclohexylcarbodiimide 206.17764 207.18507 2.936
Dicyclomine 309.2661075 312.4016888 9.546625
Diethanolamine 105.079261 100.683359 12.0007
Dimethylaminopropionylphenothiazine 298.1133483 299.12063 1.0495
Dimethylbenzimidazole 146.0841 147.09142 3.532
D-Methionine 149.05078 150.05806 5.23
D-Phenylalanine 165.07859 166.0859 3.468666667
D-Proline 115.06338 116.07066 5.393
D-Tryptophan 204.08941 205.09669 4.523
EJ4025000 158.14166 159.1489 13.923
EPTAZOCINE 231.16172 232.16915 2.955
ethambutol 204.1834543 205.1907414 8.330857143
Ethephon 143.97456 144.98184 12.24
Ethoxyquin 217.14618 235.17996 2.947
ethyl 1-(4-methylphenyl)-1H-[1,2,4]triazolo[4,3-a]benzimidazole-3-carboxylate 320.12268 321.12996 2.197
ethyl 1-{[1-benzyl-3-(tert-butyl)-1H-pyrazol-5-yl]carbonyl}-4-piperidinecarboxylate 392.836984 393.844228 1.0678
ethyl 2-{4-[(4-methoxyphenyl)methylene]-5-oxo-2-phenyl-4,5-dihydro-1H-imidazol-1-yl}acetate 364.14901 365.1562867 1.210666667
Fasoracetam 196.120745 197.128075 2.964
Fingolimod 307.25055 308.25777 14.374
fluphenazine enanthate 549.26217 550.26944 3.167
flutriafol 301.1025 302.10977 2.95
Forasartan 416.24547 417.25275 0.893
Gabapentin 171.125944 172.13284 11.329
gamma-Coniceine 125.1201885 137.9294909 6.260911765
GibberellinA12 332.19801 333.20526 1.045
Guanine 151.049035 152.05631 3.859
Guanosine 283.09085 284.09813 4.672
Heptaethylene Glycol 326.1932633 327.2003967 1.982333333
heptaminol 145.146595 128.143355 1.1415
Hexadecanamide;Palmiticamide 255.2556038 256.2628775 2.917
Hexylamine 101.1206878 102.1279667 5.558333333
HMBA 200.15192 201.15927 4.159
Huperzine 242.14131 243.148595 3.278
IE1225000 103.11068 104.11796 7.787
Imagabalin 173.141638 180.55378 4.9786
Indane 118.0781875 123.3421375 4.66825
Indoleacrylicacid 187.06279 205.09662 4.5385
Inosine 268.07989 269.08717 4.045
Inspra 414.202905 415.21021 1.186
Isoleucine - 6C13 137.114482 138.12177 7.0294
Isoquinoline 129.05836 130.06507 0.364
Istamycin C1 431.27202 432.2793 0.518
jesaconitine 675.32216 676.32943 1.064
Lauramide 199.193356 200.200598 8.9242
Leucamine 87.10519316 88.11248105 11.00478947
Leucinamide 130.1108 122.11269 14.449
Leupeptin 426.29452 427.30177 0.986
Levallorphan 283.194585 284.201865 0.3275
Levamisole hydrochloride 199.0294958 205.0790096 1.679958333
LQ1825000 127.09945 144.4577667 14.191
lysophosphatidylethanolamine (22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 525.2839233 526.2912033 3.664666667
MACAMIDE 1 345.3024191 346.3096952 10.30521739
Mefenamic acid 241.10952 242.11679 2.151
Melagatran 429.23517 430.242445 1.273
Menaquinone 8 716.55317 717.56045 3.428
mephentermine 163.1358409 167.2388873 9.209636364
mesaconitine 631.29631 632.30359 1.896
Methyl alpha-aspartylphenylalaninate 294.12069 295.12797 4.23
Methyl N-formylnorleucylleucylphenylalaninate 433.258315 650.89451 0.617
Methylcyclopentane 84.09418 102.12798 2.895
Mexiletine 179.130605 180.137915 9.0395
MFCD00135289 781.56191 782.56863 3.114
MFCD22416941 425.34932 426.356405 3.514
Miglitol 207.1102963 208.1175813 1.598
Militarinone A 459.2607171 460.2679957 1.89
Minoxidil 209.12737 210.13465 2.917
MM3670000 282.1673175 294.1656725 1.59825
Moxisylyte 279.183075 280.190355 0.8665
Mycocyclosin 324.11007 325.117355 1.884
Myristamide 227.22434 228.23162 3.083
N-(2,6,10,14-Tetramethylpentadecanoyl)glycine 355.308165 356.315435 1.552
N-(6-Aminohexanoyl)-6-aminohexanoate 244.17973 552.37544 4.168
N,N-Dimethyl-N-phenylurea 164.09478 165.10204 14.735
N_N-Dimethylsphing-4-enine 327.3131733 328.3204433 9.881666667
N_N-Dimethyltryptamine 188.13082 189.13809 2.995
N-{(2S,3R,4E)-3-Hydroxy-1-[(3-O-sulfo-beta-D-threo-hexopyranosyl)oxy]-4-octadecen-2-yl}docosanamide 863.61333 864.6206 4.24
N1-bicyclo[2.2.1]hept-2-yl-2-{4-[(dipropylamino)sulfonyl]benzoyl}hydrazine-1-carbothioamide 452.2011275 453.208405 1.70275
N8ONU3L3PG 225.136975 473.263845 1.515
N-Acetoxy-4-aminobiphenyl 227.0940433 278.5666189 1.400333333
N-Acetyl-D-quinovosamine 205.09457 206.10186 1.003
N-Acetyl-O-demethylpuromycin 499.21657 500.22385 0.971
Naphthalen-2-amine 143.07344 144.08073 13.991
N-benzyl-4-ethyl-N-isopropylbenzamide 281.18341 282.19068 2.954
N-benzyl-N-isopropyl-N'-[4-(trifluoromethoxy)phenyl]urea 165.07807 166.08599 0.9625
N-cyclohexyl-1-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxamide 250.1772 251.18458 2.075
n-Dibutyl sulfide 146.11334 147.12061 1.885
Netilmicin 475.29831 476.30559 1.623
NFP 113.0838329 146.1173229 7.04
N-Heptadecanoylglycine 327.276925 514.42276 4.902166667
n-Hexanamide 115.0998167 116.1071253 8.788666667
N-Hydroxydecanamide 187.1569177 196.0226 9.453230769
Nicotinamide 122.04802 123.0553011 1.370111111
Nigrifactin 175.1358308 181.4807758 4.895
N-Methyl-(R_S)-tetrahydrobenzylisoquinoline 237.15111 270.18459 2.878
N-Methyldioctylamine 255.29195 256.29923 2.3765
N-Methylphenylethanolamine 151.099535 172.6200925 6.81
N-Methylpyridinium 93.05804167 100.308492 9.425366667
N-Nitrosodiethylamine 102.07968 103.08685 5.043
Norethindrone 298.19274 299.19989 1.038
NP-008993 336.232322 337.2396 2.8004
NP-016596 408.1749133 409.18219 2.225666667
NP-022076 393.4813125 410.240685 1.16375
N-Pentacosanoylglycine 439.4015729 440.4088471 1.644
N-Stearoyltyrosine 447.33349 448.34077 3.502
N-tert-Butyloxycarbonyl-deacetyl-leupeptin 484.33532 517.36934 1.112
N-Undecanoylglycine 243.18283 244.1901 2.504
Octylamine 129.1515975 130.1588588 8.24325
ODA 269.3074467 270.3147333 4.229833333
Orange OT 262.11293 245.11046 0.98
Orphenadrine 269.17698 270.18425 2.82
Pantothenicacid(VitaminB5) 219.11029 220.11771 1.136
PC 877.559655 878.566935 3.113
PEG-4 194.1150218 205.5357673 5.410318182
Pent-1-ene 70.0784575 79.599105 1.33375
Phenelzine 136.0997167 145.1070933 6.992666667
Phenethylamineglucuronide 297.12047 298.12775 1.418
Pheneturide 206.10466 430.24281 1.133
Phenmetrazine 177.114915 194.13534 2.704
Phentermine 149.12022 154.13376 11.801
Pinidine 139.1357633 164.4939367 13.932
Piperazine 86.08467727 91.55137636 11.94972727
Piperidine 85.0895292 86.0968296 4.20256
Piperlonguminine 273.135725 410.71105 0.991
Pregabalin 159.1257978 160.1330178 6.545333333
prolintane 217.18249 218.18979 2.777
Propylhexedrine 155.167344 156.17462 9.099
Pseudopelletierine 153.11521 154.12256 14.093
Pyrazolidine 72.06893 114.10254 4.619
Pyridoxamine;2-Methyl-4-aminomethyl-5-hydroxymethyl-3-Pyridinol 168.0897 169.09696 14.621
Pyrrolidine 71.07373565 103.10612 7.644086957
Quwenzhi 215.152055 216.159145 2.565
rac-Etomidate 244.12083 245.12813 1.879
RH0365500 159.12598 160.13307 2.338
Rilmenidine 180.1263 254.8518967 5.346666667
sedamine 219.16139 220.16905 4.218
Selsun 111.88852 112.895795 5.098
Ser-Ser 192.07546 210.109245 4.2455
Solasodine 413.3280038 414.3354831 5.209538462
solenopsin 253.276485 254.283755 7.636
Stachydrine 143.0944 144.1017 14.911
SteroidO-sulfate 336.13842 337.1457 0.539
Tapentadol 221.17734 222.18461 3.048
Taurine 125.01439 126.0218 5.304
tetridamine 165.12621 182.14657 6.1475
tinoridine 316.12412 299.12084 1.078
TO0127900 155.1308467 180.489 10.46666667
Tocainide 192.12592 193.1332 13.418
trans-2-Dodecenoylcarnitine 341.2555233 342.2627967 2.409666667
Tridecyl 4-hydroxybenzenepropanoate 348.2655 349.27278 1.071
Tridemorph 297.3024782 298.3097491 10.53321212
Tris(hydroxymethyl)aminomethane 121.073765 201.595665 1.5225
Tropinone 139.0993775 168.6265325 7.36475
Tryptoline 172.09985 173.1071042 1.318
tuaminoheptane 115.1360875 116.1434825 14.18975
Tyrosyl-4-hydroxyproline 294.12068 295.12796 4.124
UNII:6S7S02945H 211.193165 228.2135633 9.999166667
valpromide 143.13082 144.13804 2.329
voxtalisib 270.12305 271.13032 14.561
WLH 436.227405 437.234675 1.0525
WS1228A 207.13654 208.14381 4.561
METABOLITES_END
#END