precursor
Showing entry for (-)-Epigallocatechin 3-O-gallate
Identification
- PhytoHub ID
- PHUB000265
- Name
- (-)-Epigallocatechin 3-O-gallate
- Synonyms
- EGCG
- CAS Number
- Not Available
- Average Mass
- 458.3717
- Monoisotopic Mass
- 458.084911418
- Chemical Formula
- C22H18O11
- IUPAC Name
- (-)-epigallocatechin gallate
- InChI Key
- WMBWREPUVVBILR-WIYYLYMNSA-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[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](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
- 111.74530000000001
- Polarizability
- 43.269253647488036
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -5.423934990004846
- pKa (strongest acidic)
- 7.992993558286566
External Links
No external links
Taxonomy
- 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 | |||
---|---|---|---|---|
Black tea | Teas and herbal teas | Publications | Show | |
Green tea | Teas and herbal teas | Publications | Show |
Metabolism
Precursor | Metabolite | Species | Biofluids | Formula | Monoisotopic mass | |||
---|---|---|---|---|---|---|---|---|
(-)-Epigallocatechin 3-O-gallate | (Epi)gallocatechin-3-O-gallate O-sulfate | human | ileal fluid, plasma | C22H18O14S | 538.4410395 | Publications | ||
(-)-Epigallocatechin 3-O-gallate | O-Methyl(epi)gallocatechin-3-O-gallate O-sulfate | human | ileal fluid | C23H20O14S | 552.4680283 | Publications | ||
(-)-Epigallocatechin 3-O-gallate | 5-(3’,4’,5’-trihydroxyphenyl)-gamma-valerolactone | human | Not Available | C11H12O5 | 224.068473494 | Publications |