Metabolite Reference Standards and Reagents: All Compounds

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StructureCompound
ID
Common
Name
InChiKey

Isotopic Label
Type
Isotopic Label
Position
Pathway
Cassette
MSSC

Status

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5rel-[13C]Tetrahydroxyphenanthrene NXXFPJMAQQHDHQ-OANWKOAXSA-N13C6ring-13C6 Miscellaneous/drugs SRIsynthesis in process  
6Malioxamycin KXQRAPMNPUXYGT-VDTYLAMSSA-N Miscellaneous/drugs RTIcompleted
72-keto-3-deoxygluconate WPAMZTWLKIDIOP-WVZVXSGGSA-N Miscellaneous/drugs SRIcompleted
83-Deoxyarabino-hexonic acid YGMNHEPVTNXLLS-VAYJURFESA-NNANA Miscellaneous/drugs SRIcompleted
9Creatine Riboside BGJFEKXALPJEGN-XVFCMESISA-N   SRIdropped  
11Fumaric acid (2,3-13C and 2,3-2H labeled) VZCYOOQTPOCHFL-OWOJBTEDSA-N13C, 2H2,3 Krebs cycle NAdeclined  
15D-glucose (Uniformly deuterated. 13C labeled at the C3 and C4 positions) WQZGKKKJIJFFOK-GASJEMHNSA-N2H, 13C[U-D, 3,4-13C]glucose Glycolysis NAdeclined  
26Dimethyl α-ketoglutarate TXIXSLPEABAEHP-UHFFFAOYSA-N13C1,2,3,4,5-13C5 Krebs cycle RTIcompleted
27Resolvin E1 AOPOCGPBAIARAV-OTBJXLELSA-Nn/an/a Steroids/bioactive lipids NAdeclined  
4010-Formyl-tetrahydrofolic acid AUFGTPPARQZWDO-YUZLPWPTSA-N Folates/1C metabolism RTIcompleted
4318β-hydroxycortisol HESFZGWRDUVOMS-FJNAKSJRSA-Neither -d3 or 13C3 or greaterany non-exhangeable position Steroids/bioactive lipids RTIsynthesis in process   
4411β-hydroxyandrostenedione (d-4) WSCUHXPGYUMQEX-KCZNZURUSA-N2Hat carbons 1,2,6,7 Steroids/bioactive lipids RTInominated   
4518-oxo-tetrahydrocortisol ONUUOQCMEFWOSB-ASTGPZOCSA-NNANA Steroids/bioactive lipids RTIsynthesis in process  
52glucose-6-phosphate NBSCHQHZLSJFNQ-GASJEMHNSA-N13Cuniform enrichment Glycolysis SRIcompleted
53Fructose-6-phosphate BGWGXPAPYGQALX-ARQDHWQXSA-N13Cuniform enrichment Glycolysis SRIcompleted
546-phosphogluconolactone IJOJIVNDFQSGAB-SQOUGZDYSA-N13Cuniform enrichment Pentose phosphate: oxidative branch SRIcompleted
556-phosphogluconic acid BIRSGZKFKXLSJQ-SQOUGZDYSA-N13Cuniform enrichment Pentose phosphate: oxidative branch SRIcompleted
57D-Ribulose 5-phosphate FNZLKVNUWIIPSJ-UHNVWZDZSA-N13Cuniform enrichment Pentose phosphate: oxidative branch SRIcompleted
58D-Ribose 5-phosphate KTVPXOYAKDPRHY-SOOFDHNKSA-N13Cuniform enrichment Pentose phosphate: non-oxidative branch SRIcompleted
59D-Xylulose 5-phosphate FNZLKVNUWIIPSJ-RFZPGFLSSA-N13Cuniform enrichment Pentose phosphate: non-oxidative branch SRIsynthesis in process  
60D-Sedoheptulose-7-phosphate CBIDVWSRUUODHL-QTSLKERKSA-N13Ceither C1+C2 or C3 to C7 Pentose phosphate: non-oxidative branch SRIsynthesis in process   
61D-Erythrose 4-phosphate NGHMDNPXVRFFGS-IUYQGCFVSA-N13Cuniform enrichment Pentose phosphate: non-oxidative branch SRIsynthesis in process  
70Carbamoyl phosphate FFQKYPRQEYGKAF-UHFFFAOYSA-N13C Nucleotide pathways: pyrimidine biosynthesis RTIcompleted
71(S)-4,5-Dihydroorotic-4,5,6,carboxy-13C4 acid UFIVEPVSAGBUSI-UHFFFAOYSA-N13C Nucleotide pathways: pyrimidine biosynthesis RTIcompleted
72Orotic-4,5,6-carboxy-13C4 Acid Monohydrate PXQPEWDEAKTCGB-UHFFFAOYSA-N13C Nucleotide pathways: pyrimidine biosynthesis RTIcompleted
73U13C-AICA Ribonucleotide NOTGFIUVDGNKRI-UUOKFMHZSA-N13C Nucleotide pathways: purine biosynthesis RTIcompleted
74(6R)-5,10-methylenetetrahydrofolate QYNUQALWYRSVHF-OLZOCXBDSA-N13C Folates/1C metabolism RTIsynthesis in process   
76Itaconic acid LVHBHZANLOWSRM-UHFFFAOYSA-N13Cuniform enrichment though any 2 positions also would suffice Krebs cycle SRIcompleted
772-hydroxyglutaric acid HWXBTNAVRSUOJR-UHFFFAOYSA-N13Cuniform enrichment Krebs cycle SRIcompleted
81NADH BOPGDPNILDQYTO-NNYOXOHSSA-N2H,13C, or 15N or combinations thereofAny 5-should be more than 4 total Redox/coenzymes RTIsynthesis in process   
82NAD+ labeled BAWFJGJZGIEFAR-NNYOXOHSSA-O2H,13C, or 15N or combinations thereofAny 5-should be more than 4 total Redox/coenzymes RTIsynthesis in process   
8315N-Cholamine Bromide VSZWLDAGOXQHNB-NWZHYJCUSA-M15NPlease see Anal Chem. 2013 Sep 17;85(18):8715-21. Reagents SRIcompleted
84NADP-stable isotope label XJLXINKUBYWONI-NNYOXOHSSA-O1H,13C,15N or any combination thereofand that are stable to back-exchange Redox/coenzymes RTIsynthesis in process   
85NADPH ACFIXJIJDZMPPO-NNYOXOHSSA-N2H,13C,15N at least 5, in any combinationany 5 atoms or more Redox/coenzymes RTIsynthesis in process   
90Glucosyl (β) sphingosine (d17:1) DQIGRQVQNXMBJY-XAYNVVOESA-N Steroids/bioactive lipids NAdeclined  
95fructose 2,6 bisphosphate  U-13CU-13C Glycolysis SRIsynthesis in process  
96fructose 2,6 bisphosphate YXWOAJXNVLXPMU-ZXXMMSQZSA-N Glycolysis SRIsynthesis in process *  
1735-Formimino-tetrahydrofolic acid YCWUVLPMLLBDCU-OLZOCXBDSA-N Folates/1C metabolism RTIcompleted 
174(6R,S)-5,10-Methylene-5,6,7,8-tetrahydrofolic acid, calcium salt AKUPTUNGFOADRT-ZEDZUCNESA-Lunlabelled parent * Folates/1C metabolism RTIcompleted *
175(6R,S)-5,10-Methenyl-5,6,7,8-tetrahydrofolic acid, chloride NDMWNIVQVBEIJX-ZEDZUCNESA-N Folates/1C metabolism RTIcompleted 
17618-hydroxy-1,6,7-trideuterocortisol HESFZGWRDUVOMS-AZFBHEKGSA-N2H Steroids/bioactive lipids RTIsynthesis in process   
17718-hydroxy-1,18,18-trideuterocortisol HESFZGWRDUVOMS-YTTWDCMTSA-N Steroids/bioactive lipids RTIsynthesis in process   
17811-keto-1,6,7-trideuterotestosterone WTPMRQZHJLJSBO-FLDABYKKSA-N Steroids/bioactive lipids RTIcompleted
17918-Hydroxy-1,18,18-trideuterocorticosterone WTPMRQZHJLJSBO-BYUZBNOLSA-N Steroids/bioactive lipids RTIsynthesis in process  
18011β-Hydroxyandrostenedione-d3  2Hcarbons 1,6,7 Steroids/bioactive lipids RTIcompleted 
18111β-Hydroxyandrostenedione WSCUHXPGYUMQEX-KCZNZURUSA-Nunlabelled parent * Steroids/bioactive lipids RTIcompleted *
182rel-Tetrahydroxyphenanthrene  unlabelled parent * Miscellaneous/drugs SRIsynthesis in process *  
183Dimethyl α-ketoglutarate TXIXSLPEABAEHP-UHFFFAOYSA-Nunlabelled parent * Krebs cycle RTIcompleted *
18618-Hydroxycortisol HESFZGWRDUVOMS-UKSDXMLSSA-Nunlabelled parent * Steroids/bioactive lipids RTIsynthesis in process *  
18718-Hydroxycorticosterone HFSXHZZDNDGLQN-ZVIOFETBSA-Nunlabelled parent * Steroids/bioactive lipids RTIsynthesis in process *  
194Carbamoyl phosphate FFQKYPRQEYGKAF-UHFFFAOYSA-Nunlabelled parent * Nucleotide pathways: pyrimidine biosynthesis RTIsynthesis in process *  
196Dihydroorotic acid UFIVEPVSAGBUSI-UHFFFAOYSA-Nunlabelled parent * Nucleotide pathways: pyrimidine biosynthesis RTIsynthesis in process *  
197AICA Ribonucleotide XOGIBYSEXZJKHY-UIPKGFOGSA-Nunlabelled parent * Nucleotide pathways: purine biosynthesis RTIcompleted *
198NAD+ BAWFJGJZGIEFAR-NNYOXOHSSA-Ounlabelled parent * Redox/coenzymes RTIsynthesis in process *  
199NADH BOPGDPNILDQYTO-NNYOXOHSSA-Nunlabelled parent * Redox/coenzymes RTIsynthesis in process *  
200NADP+ XJLXINKUBYWONI-NNYOXOHSSA-Ounlabelled parent * Redox/coenzymes RTIsynthesis in process *  
201NADPH  uniform enrichment Redox/coenzymes RTIsynthesis in process   
202Cholamine Bromide VSZWLDAGOXQHNB-UHFFFAOYSA-Munlabelled parent * Reagents SRIcompleted *
203NADH labeled  uniform enrichment Redox/coenzymes RTIsynthesis in process   
204NADP+ labeled  uniform enrichment Redox/coenzymes RTIsynthesis in process   
205NAD+  uniform enrichment Redox/coenzymes RTIsynthesis in process   
206NADPH ACFIXJIJDZMPPO-NNYOXOHSSA-Nunlabelled parent * Redox/coenzymes RTIsynthesis in process *  
210Symmetric Dimethylarginine HVPFXCBJHIIJGS-LURJTMIESA-N Epigenetics  nominated  
211Symmetric Dimethylarginine labeled HVPFXCBJHIIJGS-LURJTMIESA-N13CAll carbons Epigenetics  nominated  
212QDA Iodide CSRAQSNOQWXULC-UHFFFAOYSA-Munlabelled parent * Reagents SRIcompleted
21313CD3-QA Iodide CSRAQSNOQWXULC-HBKQTYJLSA-M13C + 2Hboth on one mehyl group Reagents SRIcompleted
21415NQDA CSRAQSNOQWXULC-XOJMRSMASA-M15N2-15Naminooxyethyl Reagents SRIcompleted
2155-carboxylcytosine BLQMCTXZEMGOJM-UHFFFAOYSA-N Epigenetics SRIcompleted
2165-formylcytosine FHSISDGOVSHJRW-UHFFFAOYSA-N Epigenetics SRIcompleted
2171-Monoethyl malate FHHFKGGCXNOIAY-PTQBSOBMSA-N13C1 position of malate Krebs cycle SRIsynthesis in process  
218Acetaminophen RZVAJINKPMORJF-UHFFFAOYSA-NUniformly 13C labeled acetaminophenAll carbon (eight carbon) Miscellaneous/drugs  nominated  
219mono-ethylfumarate (carbon-13 labeled at the 1 and 4 positions of fumarate) XLYMOEINVGRTEX-JUAXEOANSA-N13CThe 1 and 4 position of fumarate Krebs cycle SRIsynthesis in process  
220Metabolon Lactone X12063 IJIWKJRHDDIJKI-HGEVZRBZSA-N Miscellaneous/drugs  nominated  
2212-Oxo-20-trihydroxy-leukotriene B4 QVZXILIWUPKGPA-CYHXRQOESA-N Steroids/bioactive lipids  nominated  
2225-carboxy-2'-dCytosine FHPQEVWDHUHVGT-RRKCRQDMSA-N13Call carbons on the cytosine Epigenetics  synthesis in process  
2235-formyl-2'-deoxycytosine QBADNGFALQJSIH-XLPZGREQSA-N13CAll of the cytosine ring Epigenetics  synthesis in process  
2245-Hydroxymethyl-2''-deoxycytidine-4,5,hydroxymethyl-13C3  13C3    synthesis in process   
225[15N2,13C]-5-Carboxycytosine BLQMCTXZEMGOJM-QIOHBQFSSA-N15N, 13C   SRIcompleted
226[15N2,13C]-5-Formylcytosine FHSISDGOVSHJRW-QIOHBQFSSA-N15N, 13C   SRIcompleted
227UDP-glucose HSCJRCZFDFQWRP-JZMIEXBBSA-N13Cglucose subunit, all 6 positions    nominated  
228UDP-galactose HSCJRCZFDFQWRP-UHFFFAOYSA-N13Call 6 C in hexose    nominated  
229GDP Mannose MVMSCBBUIHUTGJ-GDJBGNAASA-N13Call 6 position in the mannose subunit    nominated  
230UDP-NAcglucosamine LFTYTUAZOPRMMI-CFRASDGPSA-N1313C6 hexose    nominated  
231CDP-choline RZZPDXZPRHQOCG-OJAKKHQRSA-N2Hperdeuteration of choline (D13)    synthesis in process  
232iso palmitic acid ZONJATNKKGGVSU-UHFFFAOYSA-N13C13,14,15,15'-13C4    nominated  

Number of records: 85

* This non-target unlabelled compound was analyzed by chromatographic and spectral methods as appropriate but was not certified by GLP protocols.
 One of more compounds were approved for synthesis based on this nomination. Click the common name for details.
 This compound was approved for synthesis based on the nomination of a different compound, or a nomination that was not specific.

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