Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2339
Common Name:	(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid
Systematic Name:	(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid
RefMet Name:	(1S,2S)-3-Oxo-2-pentyl-cyclopentanebutanoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	240.1725 (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:	C14H24O3
InChIKey:	MQWNXLZVXAQZES-RYUDHWBXSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Octadecanoids [FA02]
LIPID MAPS subclass:	12-oxophytodienoic acid metabolites [FA0201]
SMILES:	CCCCC[C@H]1[C@@H](CCCC(=O)O)CCC1=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	16061081
LIPID MAPS ID:	LMFA02010016
CHEBI ID:	165751
Natural Products Atlas ID:	NP013106

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