Showing entry for 3'-O-Methyl-epicatechin
Identification
- PhytoHub ID
- PHUB001747
- Name
- 3'-O-Methyl-epicatechin
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 304.2946
- Monoisotopic Mass
- 304.094688244
- Chemical Formula
- C16H16O6
- IUPAC Name
- symplocosidin
- InChI Key
- NJHJXXLBWQXMRO-CZUORRHYSA-N
- InChI Identifier
InChI=1S/C16H16O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16-/m1/s1
- SMILES
COC1=CC(=CC=C1O)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 3.25e-01 g/l
- LogS (ALOGPS)
- -2.97
- LogP (ALOGPS)
- 1.30
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 2
- Polar Surface Area
- 99.38000000000001
- Refractivity
- 78.482
- Polarizability
- 30.37170429077257
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.2899991857638273
- pKa (strongest acidic)
- 9.307243628972142
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'-O-Methyl-epicatechin | rat | urine | C16H16O6 | 304.094688244 | Publications |