precursor

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

Identification

PhytoHub ID
PHUB000269
Name
(+)-Gallocatechin 3-O-gallate
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
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

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)
-5.423934990004846
pKa (strongest acidic)
7.992993558286566
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Taxonomy

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

Metabolism

No metabolism information available

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