Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	27947
Common Name:	Piceatannol
Systematic Name:	4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol
RefMet Name:	Piceatannol
Synonyms:	3,3',4'5-tetrahydroxystilbene [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-OWOJBTEDSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Aromatic polyketides [PK13]
LIPID MAPS subclass:	Diphenyl ethers, biphenyls, dibenzyls and stilbenes [PK1309]
MoNA MS spectra:	View MS spectra
SMILES:	C(=C\c1cc(cc(c1)O)O)/c1ccc(c(c1)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	667639
LIPID MAPS ID:	LMPK13090006
CHEBI ID:	28814
HMDB ID:	HMDB0004215
KEGG ID:	C05901
Chemspider ID:	581006
EPA CompTox DB:	DTXCID50809969
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