precursor

Showing entry for (+)-Gallocatechin

Identification

PhytoHub ID
PHUB000268
Name
(+)-Gallocatechin
Synonyms
Not Available
CAS Number
Not Available
Average Mass
306.27
Monoisotopic Mass
306.073952791
Chemical Formula
C15H14O7
IUPAC Name
(+)-gallocatechin
InChI Key
XMOCLSLCDHWDHP-SWLSCSKDSA-N
InChI Identifier
InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m0/s1
SMILES
O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1
Structure
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Calculated Properties

Solubility (ALOGPS)
8.71e-01 g/l
LogS (ALOGPS)
-2.55
LogP (ALOGPS)
0.71
Hydrogen Acceptors
7
Hydrogen Donors
6
Rotatable Bond Count
1
Polar Surface Area
130.61
Refractivity
75.9806
Polarizability
29.028294552603217
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.2949984309607405
pKa (strongest acidic)
8.728532640650023
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Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavanols

Spectra

Record IDSourceDescriptionView
ML000101MassBankLC-ESI-ITFT Spectrum - 50 % (nominal), unspecifiedView Spectra
ML000151MassBankLC-ESI-ITFT Spectrum - 50 % (nominal), unspecifiedView Spectra
OUF00224MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra

Food Sources

NameGroup
Black teaTeas and herbal teas PublicationsShow
Green teaTeas and herbal teas PublicationsShow

Metabolism

No metabolism information available

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