Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	27952
Common Name:	Oxyresveratrol
Systematic Name:	4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-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:	PDHAOJSHSJQANO-OWOJBTEDSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Aromatic polyketides [PK13]
LIPID MAPS subclass:	Diphenyl ethers, biphenyls, dibenzyls and stilbenes [PK1309]
SMILES:	C(=Cc1ccc(cc1O)O)/c1cc(cc(c1)O)O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281717
LIPID MAPS ID:	LMPK13090011
CHEBI ID:	7870
HMDB ID:	HMDB0128505
KEGG ID:	C10273
Plant Metabolite Hub(Pmhub):	MS000021514
PhytoHub ID:	PHUB000333

Calculated physicochemical properties (?):

Heavy Atoms:	18
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	2
van der Waals Molecular volume:	220.92 Å3 molecule-1
Toplogical Polar Sufrace Area:	80.92 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	4
logP:	2.68
Molar Refractivity:	68.47
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

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