Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	27955
Common Name:	4-Prenylresveratrol
Systematic Name:	5-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol
RefMet Name:	4-Prenylresveratrol
Synonyms:	[PubChem Synonyms]
Exact Mass:	296.1412 (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:	C19H20O3
InChIKey:	WWFOQQIWOKJBSJ-SNAWJCMRSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Aromatic polyketides [PK13]
LIPID MAPS subclass:	Diphenyl ethers, biphenyls, dibenzyls and stilbenes [PK1309]
SMILES:	CC(=CCc1c(cc(/C=C/c2ccc(cc2)O)cc1O)O)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281725
LIPID MAPS ID:	LMPK13090014
CHEBI ID:	1927
HMDB ID:	HMDB0038784
KEGG ID:	C10285
EPA CompTox DB:	DTXCID501070378
Plant Metabolite Hub(Pmhub):	MS000021526

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