Identification

PhytoHub ID
PHUB000237
Name
Bergapten
Synonyms
  • 5-Methoxypsoralen
CAS Number
Not Available
Average Mass
216.192
Monoisotopic Mass
216.042258738
Chemical Formula
C12H8O4
IUPAC Name
bergapten
InChI Key
BGEBZHIAGXMEMV-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
SMILES
COC1=C2C=CC(=O)OC2=CC2=C1C=CO2
Structure

Calculated Properties

Solubility (ALOGPS)
1.48e-01 g/l
LogS (ALOGPS)
-3.16
LogP (ALOGPS)
2.12
Hydrogen Acceptors
2
Hydrogen Donors
0
Rotatable Bond Count
1
Polar Surface Area
48.67
Refractivity
56.85290000000001
Polarizability
20.87261208750576
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.830371964296339
pKa (strongest acidic)
Not Available
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Taxonomy

Family
Polyphenols
Class
Coumarins and Furanocoumarins
Sub-class
Not Available

Spectra

Record IDSourceDescriptionView
BML00701MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML00710MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML00719MassBankLC-ESI-QTOF Spectrum - 40 ev, unspecifiedView Spectra
BML80815MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
CE000158MassBankLC-ESI-ITFT Spectrum - 35eV, unspecifiedView Spectra
CE000159MassBankLC-ESI-ITFT Spectrum - 45eV, unspecifiedView Spectra
CE000160MassBankLC-ESI-ITFT Spectrum - 55eV, unspecifiedView Spectra
CE000161MassBankLC-ESI-ITFT Spectrum - 70eV, unspecifiedView Spectra
CE000162MassBankLC-ESI-ITFT Spectrum - -, unspecifiedView Spectra
JP007967MassBankEI-B Spectrum - -, [M]+*View Spectra
PB006143MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
PB006144MassBankLC-ESI-QTOF Spectrum - 15 eV, unspecifiedView Spectra
PB006145MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra

Food Sources

NameGroup
CeleriacVegetables, Root vegetables PublicationsShow
Earl grey teaBeverages, Non-alcoholic PublicationsShow
GrapefruitFruit, Citrus PublicationsShow
LimeFruit, Citrus PublicationsShow
ParsleyHerbs and Spices PublicationsShow
ParsnipVegetables, Root vegetables PublicationsShow

Metabolism

No metabolism information available

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