precursor

Showing entry for Bergaptol

Identification

PhytoHub ID
PHUB000259
Name
Bergaptol
Synonyms
Not Available
CAS Number
Not Available
Average Mass
202.165
Monoisotopic Mass
202.026608673
Chemical Formula
C11H6O4
IUPAC Name
bergaptol
InChI Key
GIJHDGJRTUSBJR-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H
SMILES
OC1=C2C=CC(=O)OC2=CC2=C1C=CO2
Structure
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Calculated Properties

Solubility (ALOGPS)
8.88e-01 g/l
LogS (ALOGPS)
-2.36
LogP (ALOGPS)
1.86
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
0
Polar Surface Area
59.67000000000001
Refractivity
52.3706
Polarizability
18.937868719923827
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.83145388841103
pKa (strongest acidic)
6.4494231965733
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Taxonomy

Family
Polyphenols
Class
Coumarins and Furanocoumarins
Sub-class
Not Available

Spectra

No spectra information available

Food Sources

NameGroup
GrapefruitFruit, CitrusShow

Metabolism

No metabolism information available

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