Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	129965
Common Name:	7-Hydroxy-2-(4-Hydroxyphenyl)-2,3-Dihydrochromen-4-One
Systematic Name:	7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Synonyms:	[PubChem Synonyms]
Exact Mass:	256.0736 (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:	C15H12O4
InChIKey:	FURUXTVZLHCCNA-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Flavonoids [C0000334]
ClassyFire subclass:	Flavans [C0000337]
ClassyFire direct parent:	Flavanones [C0001632]
Massbank MS spectra:	View MS spectra
SMILES:	c1cc(ccc1C1CC(=O)c2ccc(cc2O1)O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1889
HMDB ID:	HMDB0303602
CHEMBL ID:	CHEMBL271939
Plant Metabolite Hub(Pmhub):	MS000005051
PhytoHub ID:	PHUB000386

Calculated physicochemical properties (?):

Heavy Atoms:	19
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	1
van der Waals Molecular volume:	225.86 Å3 molecule-1
Toplogical Polar Sufrace Area:	68.83 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	2.8
Molar Refractivity:	68.53
Fraction sp3 Carbons:	0.13
sp3 Carbons:	2

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