Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	3107
Common Name:	Gummiferol
Systematic Name:	8,9,10,11-diepoxy-14-acetoxy-12E-tetradecen-2,4,6-triyn-1-ol
RefMet Name:	Gummiferol
Synonyms:	8,9,10,11-diepoxy-14-acetoxy-tetradeca-12E-en-2,4,6-triyn-1-ol [PubChem Synonyms]
Exact Mass:	286.0841 (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:	C16H14O5
InChIKey:	CVFDUGAXSFOYQC-VQHVLOKHSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty alcohols [FA05]
SMILES:	CC(=O)OC/C=C/C1C(C2C(C#CC#CC#CCO)O2)O1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5283268
LIPID MAPS ID:	LMFA05000014

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