Showing entry for (-)-Epicatechin 4'-O-glucuronide
Identification
- PhytoHub ID
- PHUB001031
- Name
- (-)-Epicatechin 4'-O-glucuronide
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 466.395
- Monoisotopic Mass
- 466.111126148
- Chemical Formula
- C21H22O12
- IUPAC Name
- 3,4,6-trihydroxy-5-{2-hydroxy-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-2-carboxylic acid
- InChI Key
- GFUPHJXKJATOLT-PYPAOAIXSA-N
- InChI Identifier
InChI=1S/C21H22O12/c22-8-4-10(23)9-6-12(25)17(32-14(9)5-8)7-1-2-13(11(24)3-7)31-19-16(27)15(26)18(20(28)29)33-21(19)30/h1-5,12,15-19,21-27,30H,6H2,(H,28,29)/t12-,15?,16?,17-,18?,19?,21?/m1/s1
- SMILES
O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(OC3C(O)OC(C(O)C3O)C(O)=O)C=C1)C=C(O)C=C2O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 2.56e+00 g/l
- LogS (ALOGPS)
- -2.26
- LogP (ALOGPS)
- 0.06
- Hydrogen Acceptors
- 12
- Hydrogen Donors
- 8
- Rotatable Bond Count
- 4
- Polar Surface Area
- 206.59999999999997
- Refractivity
- 106.0115
- Polarizability
- 44.26322303828425
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.6988265380176895
- pKa (strongest acidic)
- 3.0447507995959477
External Links
No external links
Precursor Taxonomy
Precursor | Family | Class | Sub-class | |
---|---|---|---|---|
(-)-Epicatechin | Polyphenols | Flavonoids | Flavanols | Show Precursor |
Spectra
No spectra information available
Food Sources
Metabolism
Precursor | Metabolite | Species | Biofluids | Formula | Monoisotopic mass | |||
---|---|---|---|---|---|---|---|---|
(-)-Epicatechin | (-)-Epicatechin 4'-O-glucuronide | human | plasma, urine (minor) | C21H22O12 | 466.111126148 | Publications |