Bergapten
precursor
Showing entry for Bergapten
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
- 4-methoxy-7H-furo[3,2-g]chromen-7-one
- 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
External Links
- ChEBI
- 18293
- PubChem
- 2355
- Chemistry Dashboard
- DTXSID1025560
- KNApSAcK
- C00000575
- MetaboLights
- MTBLC18293
- Phenol-Explorer
- 717
- FooDB (Compounds)
- FDB002542
- PeakForestCompound
- 000210
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Coumarins and Furanocoumarins
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Coumarins and derivatives
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Furanocoumarins
- Direct Parent Name
- 5-methoxypsoralens
- Alternative Parent Names
- ["1-benzopyrans", "Alkyl aryl ethers", "Anisoles", "Benzofurans", "Furans", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Oxacyclic compounds", "Pyranones and derivatives"]
- External Descriptor Annotations
- ["5-methoxyfurocoumarin", "Furanocoumarins", "a coumarin", "organic heterotricyclic compound", "psoralens"]
- Substituent Names
- ["1-benzopyran", "5-methoxypsoralen", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzofuran", "Benzopyran", "Ether", "Furan", "Heteroaromatic compound", "Hydrocarbon derivative", "Lactone", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pyran", "Pyranone"]
Spectra from Online Resources
Record ID | Source | Description | View |
---|---|---|---|
BML00701 | MassBank | LC-ESI-QTOF Spectrum - 10 ev, unspecified | View Spectra |
BML00710 | MassBank | LC-ESI-QTOF Spectrum - 20 ev, unspecified | View Spectra |
BML00719 | MassBank | LC-ESI-QTOF Spectrum - 40 ev, unspecified | View Spectra |
BML80815 | MassBank | LC-ESI-QTOF Spectrum - -, unspecified | View Spectra |
CE000158 | MassBank | LC-ESI-ITFT Spectrum - 35eV, unspecified | View Spectra |
CE000159 | MassBank | LC-ESI-ITFT Spectrum - 45eV, unspecified | View Spectra |
CE000160 | MassBank | LC-ESI-ITFT Spectrum - 55eV, unspecified | View Spectra |
CE000161 | MassBank | LC-ESI-ITFT Spectrum - 70eV, unspecified | View Spectra |
CE000162 | MassBank | LC-ESI-ITFT Spectrum - -, unspecified | View Spectra |
JP007967 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
PB006143 | MassBank | LC-ESI-QTOF Spectrum - 10 eV, unspecified | View Spectra |
PB006144 | MassBank | LC-ESI-QTOF Spectrum - 15 eV, unspecified | View Spectra |
PB006145 | MassBank | LC-ESI-QTOF Spectrum - 20 eV, unspecified | View Spectra |
Food Sources
Name | Group | |||
---|---|---|---|---|
Celeriac | Vegetables, Root vegetables | Publications | Show | |
Earl grey tea | Beverages, Non-alcoholic | Publications | Show | |
Grapefruit | Fruit, Citrus | Publications | Show | |
Lime | Fruit, Citrus | Publications | Show | |
Parsley | Herbs and Spices | Publications | Show | |
Parsnip | Vegetables, Root vegetables | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations Metabolism
No data on inter-individual variations available