Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	3106
Common Name:	Depdecin
Systematic Name:	2R,9R-dihydroxy-3S,4S,7S,8S-diepoxy-5E,10-undecadien-1-ol
RefMet Name:	Depdecin
Synonyms:	2R,9R-dihydroxy-3S,4S,7S,8S-diepoxy-undeca-5E,19-dien-1-ol; (2R,3S,4S,5E,7S,8S,9R)-2,9-dihydroxy-3,4,7,8-diepoxy-undeca-5,10-diene [PubChem Synonyms]
Exact Mass:	228.0998 (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:	C11H16O5
InChIKey:	WWAQOPQUSWZTHG-SHEFQFEDSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty alcohols [FA05]
SMILES:	C=C[C@H]([C@H]1[C@H](/C=C/[C@H]2[C@H]([C@@H](CO)O)O2)O1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5283267
LIPID MAPS ID:	LMFA05000013
CHEBI ID:	73749

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