Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2611
Common Name:	12S-HHTrE
Systematic Name:	12S-hydroxy-5Z,8E,10E-heptadecatrienoic acid
RefMet Name:	12S-HHTrE
Synonyms:	12-HHTrE; 12-HHT [PubChem Synonyms]
Exact Mass:	280.2038 (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:	C17H28O3
InChIKey:	KUKJHGXXZWHSBG-WBGSEQOASA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Hydroxy/hydroperoxyeicosatrienoic acids [FA0305]
SMILES:	CCCCC[C@@H](/C=C/C=C/C/C=CCCCC(=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:	5283141
LIPID MAPS ID:	LMFA03050002
CHEBI ID:	63977
HMDB ID:	HMDB0012535
Chemspider ID:	4446265
Plant Metabolite Hub(Pmhub):	MS000014735

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