(-)-Epigallocatechin
precursor
Showing entry for (-)-Epigallocatechin
Identification
- PhytoHub ID
- PHUB000264
- Name
- (-)-Epigallocatechin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 306.27
- Monoisotopic Mass
- 306.073952791
- Chemical Formula
- C15H14O7
- IUPAC Name
- (3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
- InChI Key
- XMOCLSLCDHWDHP-KEKZHRQWSA-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?/m1/s1
- SMILES
O[[email protected]@H]1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C(O)=C1
- Structure
Structure for (-)-Epigallocatechin
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
- 75.98060000000001
- Polarizability
- 29.74314582504151
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.294998430960741
- pKa (strongest acidic)
- 8.728532640650023
- Number of Rings
- 3
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 88899251
Taxonomy
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavanols
Spectra
| Record ID | Source | Description | View |
|---|---|---|---|
| ML000101 | MassBank | LC-ESI-ITFT Spectrum - 50 % (nominal), unspecified | View Spectra |
| ML000151 | MassBank | LC-ESI-ITFT Spectrum - 50 % (nominal), unspecified | View Spectra |
| OUF00224 | MassBank | GC-EI-TOF Spectrum - -, unspecified | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Almond | Nuts | Publications | Show | |
| Apricot | Fruit, Drupes | Publications | Show | |
| Black tea | Teas and herbal teas | Publications | Show | |
| Green tea | Teas and herbal teas | Publications | Show |
Metabolism
| Precursor | Metabolite | Species | Biofluids | Origin | Formula | Monoisotopic mass | |||
|---|---|---|---|---|---|---|---|---|---|
| (-)-Epigallocatechin | (Epi)gallocatechin O-glucuronide | human | ileal fluid, plasma, urine | Not Available | C21H22O13 | 482.3982119 | Publications | ||
| (-)-Epigallocatechin | (Epi)gallocatechin O-sulfate | human | ileal fluid, urine | Not Available | C15H14O10S | 386.3346571 | Publications | ||
| (-)-Epigallocatechin | 4'-O-methyl(epi)gallocatechin O-glucuronide | human | ileal fluid, plasma, urine | Not Available | C22H24O13 | 496.4252007 | Publications | ||
| (-)-Epigallocatechin | 4'-O-Methyl(epi)gallocatechin O-sulfate | human | ileal fluid, plasma, urine | Not Available | C16H16O10S | 400.3616459 | Publications | ||
| (-)-Epigallocatechin | 5-(3’,4’,5’-trihydroxyphenyl)-gamma-valerolactone | human | Not Available | gut microbiota metabolite | C11H12O5 | 224.068473486 | Publications |