Identification

PhytoHub ID
PHUB000237
Name
Bergapten
Systematic Name
Not Available
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
56.852900000000005
Polarizability
20.8768760405638
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.830371964296339
pKa (strongest acidic)
Not Available
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Precursor

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

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

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