Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	134004
Common Name:	Heptadec-9-Ene-4,6-Diyne-1,8-Diol
Systematic Name:	(Z,8S)-heptadec-9-en-4,6-diyne-1,8-diol
Synonyms:	[PubChem Synonyms]
Exact Mass:	262.1933 (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:	C17H26O2
InChIKey:	OZXJUTMPBYVTKB-IFCKCIONSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
ClassyFire class:	Fatty Acyls [C0003909]
ClassyFire subclass:	Fatty alcohols [C0001334]
ClassyFire direct parent:	Long-chain fatty alcohols [C0002951]
SMILES:	CCCCCCC/C=C[C@@H](C#CC#CCCCO)O
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	10753985
LIPID MAPS ID:	LMFA05000750
CHEMBL ID:	CHEMBL435827

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