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
MOLSDF3D-SDFPDBSMILESInChI View 3D 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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