precursor
Showing entry for Bergaptol
Identification
- PhytoHub ID
- PHUB000259
- Name
- Bergaptol
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 202.165
- Monoisotopic Mass
- 202.026608673
- Chemical Formula
- C11H6O4
- IUPAC Name
- bergaptol
- InChI Key
- GIJHDGJRTUSBJR-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H
- SMILES
OC1=C2C=CC(=O)OC2=CC2=C1C=CO2
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 8.88e-01 g/l
- LogS (ALOGPS)
- -2.36
- LogP (ALOGPS)
- 1.86
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 0
- Polar Surface Area
- 59.67000000000001
- Refractivity
- 52.3706
- Polarizability
- 18.937868719923827
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -2.83145388841103
- pKa (strongest acidic)
- 6.4494231965733
External Links
- ChEBI
- 17377
- PubChem
- 5280371
- Chemistry Dashboard
- DTXSID40197564
- KNApSAcK
- C00000581
- FooDB (Compounds)
- FDB002543
Taxonomy
- Family
- Polyphenols
- Class
- Coumarins and Furanocoumarins
- Sub-class
- Not Available
Spectra
No spectra information available
Food Sources
Name | Group | |||
---|---|---|---|---|
Grapefruit | Fruit, Citrus | Show |
Metabolism
No metabolism information available