precursor

Showing entry for (+)-Gallocatechin 3-O-gallate

Identification

PhytoHub ID
PHUB000269
Name
(+)-Gallocatechin 3-O-gallate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
458.375
Monoisotopic Mass
458.0849114
Chemical Formula
C22H18O11
IUPAC Name
(3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
InChI Key
WMBWREPUVVBILR-ITUIMRKVSA-N
InChI Identifier
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21?/m1/s1
SMILES
OC1=CC(O)=C2C[[email protected]@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
7.28e-02 g/l
LogS (ALOGPS)
-3.80
LogP (ALOGPS)
2.38
Hydrogen Acceptors
10
Hydrogen Donors
8
Rotatable Bond Count
4
Polar Surface Area
197.36999999999998
Refractivity
111.7453
Polarizability
42.5968216459257
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.423934990004845
pKa (strongest acidic)
7.992993558286566
Number of Rings
4
Rule of Five
No
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Precursor

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavanols

Spectra

Record IDSourceDescriptionView
TY000083MassBankLC-ESI-ITTOF Spectrum - -, [M+H]+View Spectra

Food Sources

NameGroup
AppleFruit, Pomes PublicationsShow
Black teaTeas and herbal teas PublicationsShow
Green teaTeas and herbal teas PublicationsShow

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

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