Identification

PhytoHub ID
PHUB000236
Name
Bergamottin
Synonyms
Not Available
CAS Number
Not Available
Average Mass
338.403
Monoisotopic Mass
338.151809188
Chemical Formula
C21H22O4
IUPAC Name
4-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}furo[3,2-g]chromen-7-one
InChI Key
DBMJZOMNXBSRED-DHDCSXOGSA-N
InChI Identifier
InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9-
SMILES
CC(C)=CCC\C(C)=C/COC1=C2C=COC2=CC2=C1C=CC(=O)O2
Structure

Calculated Properties

Solubility (ALOGPS)
1.04e-02 g/l
LogS (ALOGPS)
-4.51
LogP (ALOGPS)
5.30
Hydrogen Acceptors
2
Hydrogen Donors
0
Rotatable Bond Count
6
Polar Surface Area
48.67
Refractivity
99.77369999999999
Polarizability
37.47290220981984
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.832524044388395
pKa (strongest acidic)
Not Available
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Taxonomy

Family
Polyphenols
Class
Coumarins and Furanocoumarins
Sub-class
Not Available

Spectra

Record IDSourceDescriptionView
BML00648MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML00659MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML00670MassBankLC-ESI-QTOF Spectrum - 40 ev, unspecifiedView Spectra
BML80810MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra

Food Sources

NameGroup
Earl grey teaBeverages, Non-alcoholic PublicationsShow
GrapefruitFruit, Citrus PublicationsShow
LemonFruit, Citrus PublicationsShow
LimeFruit, Citrus PublicationsShow
PummeloFruit, Citrus PublicationsShow

Metabolism

No metabolism information available

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