precursor

Showing entry for (+)-Catechin 3-O-glucose

Identification

PhytoHub ID
PHUB000267
Name
(+)-Catechin 3-O-glucose
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
452.412
Monoisotopic Mass
452.131861593
Chemical Formula
C21H24O11
IUPAC Name
2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
InChI Key
YOVYWMDLYSJYPO-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-5,15-29H,6-7H2
SMILES
OCC1OC(OC2CC3=C(OC2C2=CC(O)=C(O)C=C2)C=C(O)C=C3O)C(O)C(O)C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.26e+00 g/l
LogS (ALOGPS)
-2.30
LogP (ALOGPS)
-0.02
Hydrogen Acceptors
11
Hydrogen Donors
8
Rotatable Bond Count
4
Polar Surface Area
189.52999999999997
Refractivity
106.41300000000003
Polarizability
42.74657466855645
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.981083556126551
pKa (strongest acidic)
9.00365037222607
Number of Rings
4
Rule of Five
No
Bioavailability
No
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavan-3-ols

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

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

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