(+)-catechin-3-O-gallate
precursor
Showing entry for (+)-catechin-3-O-gallate
Identification
- PhytoHub ID
- PHUB000266
- Name
- (+)-catechin-3-O-gallate
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- 25615-05-8
- Average Mass
- 442.376
- Monoisotopic Mass
- 442.08999678
- Chemical Formula
- C22H18O10
- IUPAC Name
- Not Available
- InChI Key
- LSHVYAFMTMFKBA-ZQRQZVKFSA-N
- InChI Identifier
InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21?/m0/s1
- SMILES
OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C=C1
- Structure
Structure for (+)-catechin-3-O-gallate
Calculated Properties
- Solubility (ALOGPS)
- 4.43e-02 g/l
- LogS (ALOGPS)
- -4.00
- LogP (ALOGPS)
- 2.55
- Hydrogen Acceptors
- Not Available
- Hydrogen Donors
- Not Available
- Rotatable Bond Count
- Not Available
- Polar Surface Area
- Not Available
- Refractivity
- Not Available
- Polarizability
- Not Available
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- Not Available
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 76132
- PubChem
- 5276454
- MetaboLights
- MTBLC76132
- PeakForestCompound
- 000235
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavan-3-ols
Spectra from Online Resources
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Black tea | Teas and herbal teas | Publications | Show | |
| Green tea | Teas and herbal teas | Publications | Show |
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