Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	1598
Common Name:	3-Oxododecanoic acid
Systematic Name:	3-oxo-dodecanoic acid
RefMet Name:	3-Oxododecanoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	214.1569 (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:	C12H22O3
InChIKey:	DZHSPYMHDVROSM-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Oxo fatty acids [FA0106]
SMILES:	CCCCCCCCCC(=O)CC(=O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	439717
LIPID MAPS ID:	LMFA01060091
CHEBI ID:	18037
HMDB ID:	HMDB0010727
KEGG ID:	C02367
Chemspider ID:	388783
Plant Metabolite Hub(Pmhub):	MS000017546

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