Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	1600
Common Name:	Traumatin
Systematic Name:	12-oxo-10E-dodecenoic acid
RefMet Name:	Traumatin
Synonyms:	[PubChem Synonyms]
Exact Mass:	212.1412 (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:	C12H20O3
InChIKey:	INMKWUNQKOWGEZ-VQHVLOKHSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Oxo fatty acids [FA0106]
SMILES:	C(CCCCCC(=O)O)CC/C=C/C=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5312889
LIPID MAPS ID:	LMFA01060093
CHEBI ID:	19144
HMDB ID:	HMDB0037326
KEGG ID:	C16309
Chemspider ID:	4472314
EPA CompTox DB:	DTXCID501332877
Plant Metabolite Hub(Pmhub):	MS000025057

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