(+)-Gallocatechin 3-O-gallate
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
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
External Links
No external links
Taxonomy as Precursor
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavanols
Spectra
Record ID | Source | Description | View |
---|---|---|---|
TY000083 | MassBank | LC-ESI-ITTOF Spectrum - -, [M+H]+ | View Spectra |
Food Sources
Name | Group | |||
---|---|---|---|---|
Apple | Fruit, Pomes | Publications | Show | |
Black tea | Teas and herbal teas | Publications | Show | |
Green tea | Teas and herbal teas | Publications | Show |
Metabolism
No metabolism information available
Inter-Individual Variations Metabolism
No inter-individual variations available