Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45171
Common Name:	1,7-Diphenyl-4-hepten-3-one
Systematic Name:	(4E)-1,7-diphenylhept-4-en-3-one
Synonyms:	[PubChem Synonyms]
Exact Mass:	264.1514 (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:	C19H20O
InChIKey:	UDNMYDZHPMNIEQ-RIYZIHGNSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Diarylheptanoids [C0002650]
ClassyFire subclass:	Linear diarylheptanoids [C0002651]
ClassyFire direct parent:	Linear diarylheptanoids [C0002651]
SMILES:	c1ccc(cc1)CC/C=C/C(=O)CCc1ccccc1
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5316932
HMDB ID:	HMDB0031873
Chemspider ID:	4475890
Plant Metabolite Hub(Pmhub):	MS000004945

Calculated physicochemical properties (?):

Heavy Atoms:	20
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	7
van der Waals Molecular volume:	278.41 Å3 molecule-1
Toplogical Polar Sufrace Area:	17.07 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	1
logP:	4.38
Molar Refractivity:	83.67
Fraction sp3 Carbons:	0.21
sp3 Carbons:	4

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