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
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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

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