Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	74448
Common Name:	7,8-Benzoflavone
Systematic Name:	2-phenylbenzo[h]chromen-4-one
RefMet Name:	7,8-Benzoflavone
Synonyms:	[PubChem Synonyms]
Exact Mass:	272.0840 (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:	C19H12O2
InChIKey:	VFMMPHCGEFXGIP-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Flavonoids
LIPID MAPS subclass:	Flavones and Flavonols
Massbank MS spectra:	View MS spectra
SMILES:	c1ccc(cc1)c1cc(=O)c2ccc3ccccc3c2o1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11790
CHEBI ID:	76995
HMDB ID:	HMDB0247291
Plant Metabolite Hub(Pmhub):	MS000010178

Calculated physicochemical properties (?):

Heavy Atoms:	21
Rings:	4
Aromatic Rings:	4
Rotatable Bonds:	1
van der Waals Molecular volume:	235.40 Å3 molecule-1
Toplogical Polar Sufrace Area:	30.21 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	2
logP:	5.51
Molar Refractivity:	85.53
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