3'-O-Methyl-epicatechin-5-O-glucuronide
Showing entry for 3'-O-Methyl-epicatechin-5-O-glucuronide
Identification
- PhytoHub ID
- PHUB001744
- Name
- 3'-O-Methyl-epicatechin-5-O-glucuronide
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 482.438
- Monoisotopic Mass
- 482.142426277
- Chemical Formula
- C22H26O12
- IUPAC Name
- 6-{[(2R,3R)-3,7-dihydroxy-2-(4-hydroxy-3-methoxycyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- InChI Key
- PTFOXKYQGITUSM-FTNLQEMENA-N
- InChI Identifier
InChI=1/C22H26O12/c1-31-15-4-8(2-3-11(15)24)19-12(25)7-10-13(32-19)5-9(23)6-14(10)33-22-18(28)16(26)17(27)20(34-22)21(29)30/h3-6,8,12,16-20,22-28H,2,7H2,1H3,(H,29,30)/t8?,12-,16?,17?,18?,19-,20?,22?/s2
- SMILES
COC1=CC(CC=C1O)[[email protected]]1OC2=CC(O)=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=C2C[[email protected]]1O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 2.70e+00 g/l
- LogS (ALOGPS)
- -2.25
- LogP (ALOGPS)
- -0.10
- Hydrogen Acceptors
- 12
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 5
- Polar Surface Area
- 195.6
- Refractivity
- 113.9511
- Polarizability
- 46.530504762500655
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.2565166273047867
- pKa (strongest acidic)
- 2.9317243174267635
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- Polyphenols
- Class
- Polyphenol metabolites
- Sub-class
- Flavanols
Taxonomy of its Precursor(s)
Precursor | Family | Class | Sub-class | |
---|---|---|---|---|
(-)-Epicatechin | Polyphenols | Flavonoids | Flavanols | Show Precursor |
Spectra from Online Resources
No spectra information available
Food Sources
No food source information available
Food Sources of its Precursor(s)
Metabolism
Precursor | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
(-)-Epicatechin | 3'-O-Methyl-epicatechin-5-O-glucuronide | human rat | plasma, urine | host metabolism | Not Available | Not Available | Not Available | C22H26O12 | 482.142426277 | Publications |
Inter-Individual Variations Metabolism
No data on inter-individual variations available