Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2266
Common Name:	12,13-DiHOME
Systematic Name:	12,13-dihydroxy-9Z-octadecenoic acid
RefMet Name:	12,13-DiHOME
Synonyms:	(9Z)-12,13-Dihydroxyoctadec-9-enoic acid [PubChem Synonyms]
Exact Mass:	314.2457 (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:	C18H34O4
InChIKey:	CQSLTKIXAJTQGA-FLIBITNWSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Octadecanoids [FA02]
LIPID MAPS subclass:	Other Octadecanoids [FA0200]
MoNA MS spectra:	View MS spectra
SMILES:	CCCCCC(C(C/C=C\CCCCCCCC(=O)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:	10236635
LIPID MAPS ID:	LMFA02000230
CHEBI ID:	72665
HMDB ID:	HMDB0004705
KEGG ID:	C14829
Chemspider ID:	8412123
Plant Metabolite Hub(Pmhub):	MS000004348

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