precursor
Showing entry for Betagarin
Identification
- PhytoHub ID
- PHUB000375
- Name
- Betagarin
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 328.32
- Monoisotopic Mass
- 328.094688235
- Chemical Formula
- C18H16O6
- IUPAC Name
- betagarin
- InChI Key
- IHPVFYLOGNNZLA-ZDUSSCGKSA-N
- InChI Identifier
InChI=1S/C18H16O6/c1-20-12-6-4-3-5-10(12)13-7-11(19)16-14(24-13)8-15-17(18(16)21-2)23-9-22-15/h3-6,8,13H,7,9H2,1-2H3/t13-/m0/s1
- SMILES
COC1=CC=CC=C1[C@@H]1CC(=O)C2=C(OC)C3=C(OCO3)C=C2O1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 4.62e-02 g/l
- LogS (ALOGPS)
- -3.85
- LogP (ALOGPS)
- 2.20
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 3
- Polar Surface Area
- 63.22
- Refractivity
- 84.0404
- Polarizability
- 33.626014108035925
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.276820265951191
- pKa (strongest acidic)
- 13.55694043329817
External Links
- ChEBI
- 27679
- PubChem
- 442261
- Chemistry Dashboard
- DTXSID80331783
- MetaboLights
- MTBLC27679
Taxonomy
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavanones
Spectra
No spectra information available
Food Sources
No food source information available
Metabolism
No metabolism information available