Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	201511
Common Name:	12S-HETrE
Systematic Name:	12S-hydroxyeicosa-8Z,10E,14Z-trienoic acid
RefMet Name:	12S-HETrE
Synonyms:	(8Z,10E,12S,14Z)-12-hydroxyicosa-8,10,14-trienoic acid [PubChem Synonyms]
Exact Mass:	322.2508 (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:	C20H34O3
InChIKey:	YYIXZLMPKIFFGQ-ONNNWOQGSA-N
ClassyFire superclass:	Lipids and lipid-like molecules
ClassyFire class:	Fatty Acyls
ClassyFire subclass:	Eicosanoids
ClassyFire direct parent:	Hydroxyeicosatrienoic acids
SMILES:	CCCCC/C=CC[C@@H](/C=C/C=CCCCCCCC(=O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	10314080
CHEBI ID:	90995
HMDB ID:	HMDB0062747
Chemspider ID:	8489545

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