Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	125891
Common Name:	4-[2-(3,5-Dihydroxyphenyl)Ethenyl]Benzene-1,2-Diol
Systematic Name:	4-[2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol
Synonyms:	[PubChem Synonyms]
Exact Mass:	244.0736 (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:	C14H12O4
InChIKey:	CDRPUGZCRXZLFL-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Stilbenes [C0000253]
ClassyFire subclass:	Stilbenes [C0000253]
SMILES:	C(=Cc1cc(cc(c1)O)O)c1ccc(c(c1)O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4813
CHEMBL ID:	CHEMBL1972346
Plant Metabolite Hub(Pmhub):	MS000000457

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