Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70155
Common Name:	Falcarindiol
Systematic Name:	(3R,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol
Synonyms:	(3R,8S)-Falcarindiol; (3R,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol; (3S,8S)-Falcarindiol; AC1NQY3Z [PubChem Synonyms]
Exact Mass:	260.1776 (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:	C17H24O2
InChIKey:	QWCNQXNAFCBLLV-YWALDVPYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty alcohols [FA05]
MoNA MS spectra:	View MS spectra
SMILES:	CCCCCCC/C=C[C@@H](C#CC#C[C@@H](C=C)O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281148
LIPID MAPS ID:	LMFA05000658
KEGG ID:	C08449
Plant Metabolite Hub(Pmhub):	MS000012759

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