Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2252
Common Name:	9-hydroxy-10E-octadecen-12-ynoic acid
Systematic Name:	9-hydroxy-10E-octadecen-12-ynoic acid
Synonyms:	Acetylenic acids; 10-Octadecen-12-ynoic acid, 9-hydroxy-, [S-(E)]-; 10-Octadecen-12-ynoic acid, 9-hydroxy-, (E)-(R)-; Helenynolic acid [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:	AUBZNAUZNGCKAN-SDNWHVSQSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Octadecanoids [FA02]
LIPID MAPS subclass:	Other Octadecanoids [FA0200]
SMILES:	CCCCCC#C/C=C/C(CCCCCCCC(=O)O)O
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	5312856
LIPID MAPS ID:	LMFA02000216

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