Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2224
Common Name:	9S-HODE
Systematic Name:	9S-hydroxy-10E,12Z-octadecadienoic acid
RefMet Name:	9S-HODE
Synonyms:	10,12-Octadecadienoic acid, 9-hydroxy-, [S-(E,Z)]-; alpha-Dimorphecolic acid [PubChem Synonyms]
Exact Mass:	296.2351 (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:	C18H32O3
InChIKey:	NPDSHTNEKLQQIJ-UINYOVNOSA-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:	CCCCC/C=C\C=C\[C@H](CCCCCCCC(=O)O)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5312830
LIPID MAPS ID:	LMFA02000188
CHEBI ID:	34496
HMDB ID:	HMDB0004670
KEGG ID:	C14767
Chemspider ID:	4472255
Plant Metabolite Hub(Pmhub):	MS000008769

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