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

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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