Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50106
Common Name:	3-oxoadipyl-CoA
Systematic Name:	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(5-carboxy-3-oxopentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
RefMet Name:	3-Oxoadipyl-CoA
Synonyms:	S-(5-carboxy-3-oxopentanoyl)-coenzyme A [PubChem Synonyms]
Exact Mass:	909.1418 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C27H42N7O20P3S
InChIKey:	VKKKAAPGXHWXOO-BIEWRJSYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty esters [FA07]
LIPID MAPS subclass:	Fatty acyl CoAs [FA0705]
SMILES:	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC(=O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9543153
LIPID MAPS ID:	LMFA07050237
CHEBI ID:	15490
HMDB ID:	HMDB0060378
KEGG ID:	C02232
MetaCyc ID:	3-KETO-ADIPYL-COA
Plant Metabolite Hub(Pmhub):	MS000017506

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y