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
Structure for Bergapten
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 Phytohub
| Spectrum Type | Instrument Type | Technology | Ion Mode | Collision Energy | View | |
|---|---|---|---|---|---|---|
| GC-MS | EI-B | instrument=HITACHI M-80 | positive | Not Available | View Spectrum | |
| GC-MS | GC-EI-TOF | instrument=Leco Pegasus IV | positive | Not Available | View Spectrum | |
| GC-MS | EI-B | instrument=HITACHI M-80 | positive | Not Available | View Spectrum | |
| GC-MS | GC-EI-TOF | instrument=Leco Pegasus IV | positive | Not Available | View Spectrum | |
| Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Positive | Not Available | View Spectrum | |
| Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Ei | Not Available | View Spectrum | |
| LC-MS/MS | LC-ESI-qTof | From GNPS Library | Positive | V | View Spectrum | |
| LC-MS/MS | LC-ESI-QTOF | instrument=micrOTOF-Q | positive | V | View Spectrum | |
| LC-MS/MS | LC-ESI-QTOF | instrument=micrOTOF-Q | positive | V | View Spectrum | |
| LC-MS/MS | LC-ESI-QTOF | instrument=micrOTOF-Q | positive | V | View Spectrum | |
| LC-MS/MS | LC-ESI-ITFT | instrument=LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent | positive | V | View Spectrum | |
| LC-MS/MS | LC-ESI-ITFT | instrument=LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent | positive | V | View Spectrum | |
| LC-MS/MS | LC-ESI-ITFT | instrument=LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent | positive | V | View Spectrum | |
| LC-MS/MS | LC-ESI-ITFT | instrument=LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent | positive | V | View Spectrum | |
| LC-MS/MS | LC-ESI-QTOF | instrument=Agilent 1200 RRLC; Agilent 6520 QTOF | positive | V | View Spectrum | |
| LC-MS/MS | LC-ESI-QTOF | instrument=Agilent 1200 RRLC; Agilent 6520 QTOF | positive | V | View Spectrum | |
| LC-MS/MS | LC-ESI-QTOF | instrument=Agilent 1200 RRLC; Agilent 6520 QTOF | positive | V | View Spectrum | |
| LC-MS/MS | Not Available | instrument=qTof | positive | V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Positive | 75V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Positive | 15V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Positive | 30V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Positive | 15V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Positive | 90V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Positive | 50V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Positive | 45V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 40V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 40V | View Spectrum |
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 in Metabolism
No data on inter-individual variations available