Bergamottin
precursor
Showing entry for Bergamottin
Identification
- PhytoHub ID
- PHUB000236
- Name
- Bergamottin
- Systematic Name
- Not Available
- 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}-7H-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
Structure for Bergamottin
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
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- Yes
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Coumarins and Furanocoumarins
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Terpene lactones
- Direct Parent Name
- Terpene lactones
- Alternative Parent Names
- ["1-benzopyrans", "Alkyl aryl ethers", "Aromatic monoterpenoids", "Benzenoids", "Benzofurans", "Furans", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Oxacyclic compounds", "Psoralens", "Pyranones and derivatives"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-benzopyran", "Alkyl aryl ether", "Aromatic heteropolycyclic compound", "Aromatic monoterpenoid", "Benzenoid", "Benzofuran", "Benzopyran", "Coumarin", "Ether", "Furan", "Furanocoumarin", "Heteroaromatic compound", "Hydrocarbon derivative", "Lactone", "Linear furanocoumarin", "Monoterpenoid", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Psoralen", "Pyran", "Pyranone", "Terpene lactone"]
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| BML00648 | MassBank | LC-ESI-QTOF Spectrum - 10 ev, unspecified | View Spectra |
| BML00659 | MassBank | LC-ESI-QTOF Spectrum - 20 ev, unspecified | View Spectra |
| BML00670 | MassBank | LC-ESI-QTOF Spectrum - 40 ev, unspecified | View Spectra |
| BML80810 | MassBank | LC-ESI-QTOF Spectrum - -, unspecified | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Earl grey tea | Beverages, Non-alcoholic | Publications | Show | |
| Grapefruit | Fruit, Citrus | Publications | Show | |
| Lemon | Fruit, Citrus | Publications | Show | |
| Lime | Fruit, Citrus | Publications | Show | |
| Pummelo | Fruit, Citrus | 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