Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2065
Common Name:	9S-HOTrE
Systematic Name:	9S-hydroxy-10E,12Z,15Z-octadecatrienoic acid
RefMet Name:	9S-HOTrE
Synonyms:	9-HOTrE [PubChem Synonyms]
Exact Mass:	294.2195 (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:	C18H30O3
InChIKey:	RIGGEAZDTKMXSI-MEBVTJQTSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Octadecanoids [FA02]
LIPID MAPS subclass:	Other Octadecanoids [FA0200]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC/C=CC/C=CC=C[C@H](CCCCCCCC(=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:	6439873
LIPID MAPS ID:	LMFA02000024
CHEBI ID:	80447
HMDB ID:	HMDB0247705
KEGG ID:	C16326
NP-MRD ID(NMR):	NP0031148

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