Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70132
Common Name:	(9Z)-(7S,8S)-Dihydroxyoctadecenoic acid
Systematic Name:	(Z,7R,8S)-7,8-dihydroxyoctadec-9-enoic acid
RefMet Name:	(9Z)-(7S,8S)-Dihydroxyoctadecenoic acid
Synonyms:	AC1NQXX5; C07355; (Z)-(7S,8S)-Dihydroxyoctadeca-9-enoate; (Z)-(7S,8S)-Dihydroxyoctadeca-9-enoic acid; (Z,7R,8S)-7,8-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:	WBZXABQRBWTVNN-JINBKUQRSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Hydroxy fatty acids [FA0105]
SMILES:	CCCCCCCC/C=C\[C@@H]([C@@H](CCCCCC(=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:	5281030
LIPID MAPS ID:	LMFA01050451
CHEBI ID:	448
KEGG ID:	C07355
Plant Metabolite Hub(Pmhub):	MS000019535

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