Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	204420
Common Name:	5-(2-oxo,10Z,13Z-nonadecadienyl)resorcinol
Systematic Name:	(10E,13E)-1-(3,5-dihydroxyphenyl)nonadeca-10,13-dien-2-one
RefMet Name:	5-(2'-Oxo-10Z,13Z-nonadecadienyl)resorcinol
Synonyms:	5-(2-keto,10Z,13Z-nonadecadienyl)-resorcinol [PubChem Synonyms]
Exact Mass:	386.2821 (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:	C25H38O3
InChIKey:	CAJDUCWCNPGYMJ-AVQMFFATSA-N
ClassyFire superclass:	Benzenoids
SMILES:	CCCCC/C=C/C/C=C/CCCCCCCC(=O)Cc1cc(cc(c1)O)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10500385
Chemspider ID:	8675786
PhytoHub ID:	PHUB002926

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