Showing entry for 3'-Methyl-epicatechin-7-O-glucuronide
Identification
- PhytoHub ID
- PHUB001896
- Name
- 3'-Methyl-epicatechin-7-O-glucuronide
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 480.422
- Monoisotopic Mass
- 480.126776213
- Chemical Formula
- C22H24O12
- IUPAC Name
- 6-{[(2R,3R)-3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- InChI Key
- MZJSKSYVZZIYPF-VMEILSNUSA-N
- InChI Identifier
InChI=1S/C22H24O12/c1-31-15-4-8(2-3-11(15)23)19-13(25)7-10-12(24)5-9(6-14(10)33-19)32-22-18(28)16(26)17(27)20(34-22)21(29)30/h2-6,13,16-20,22-28H,7H2,1H3,(H,29,30)/t13-,16?,17?,18?,19-,20?,22?/m1/s1
- SMILES
COC1=CC(=CC=C1O)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(OC1OC(C(O)C(O)C1O)C(O)=O)=C2
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 2.28e+00 g/l
- LogS (ALOGPS)
- -2.32
- LogP (ALOGPS)
- 0.27
- Hydrogen Acceptors
- 12
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 5
- Polar Surface Area
- 195.6
- Refractivity
- 110.49380000000001
- Polarizability
- 46.017987862545205
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.2924113758207856
- pKa (strongest acidic)
- 2.843922042199331
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 | 3'-Methyl-epicatechin-7-O-glucuronide | human | Not Available | C22H24O12 | 480.126776213 | Publications |