Showing entry for 1-(3',4'-Dihydroxyphenyl)-3-(2'',4'',6''-trihydroxyphenyl)propan-2-ol
Identification
- PhytoHub ID
- PHUB001044
- Name
- 1-(3',4'-Dihydroxyphenyl)-3-(2'',4'',6''-trihydroxyphenyl)propan-2-ol
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 292.287
- Monoisotopic Mass
- 292.094688235
- Chemical Formula
- C15H16O6
- IUPAC Name
- 2-[3-(3,4-dihydroxyphenyl)-2-hydroxypropyl]benzene-1,3,5-triol
- InChI Key
- OFUFTNROAPAIQL-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C15H16O6/c16-9(3-8-1-2-12(18)15(21)4-8)5-11-13(19)6-10(17)7-14(11)20/h1-2,4,6-7,9,16-21H,3,5H2
- SMILES
OC(CC1=CC(O)=C(O)C=C1)CC1=C(O)C=C(O)C=C1O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 3.28e-01 g/l
- LogS (ALOGPS)
- -2.95
- LogP (ALOGPS)
- 0.83
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 6
- Rotatable Bond Count
- 4
- Polar Surface Area
- 121.38000000000001
- Refractivity
- 76.5712
- Polarizability
- 28.66089047609266
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.816716023247702
- pKa (strongest acidic)
- 9.081731763458784
External Links
- PubChem
- 21722175
Precursor Taxonomy
Precursor | Family | Class | Sub-class | |
---|---|---|---|---|
(-)-Epicatechin | Polyphenols | Flavonoids | Flavanols | Show Precursor |
Procyanidin dimer B2 | Polyphenols | Flavonoids | Flavanols | Show Precursor |
Spectra
No spectra information available
Food Sources
Metabolism
Precursor | Metabolite | Species | Biofluids | Formula | Monoisotopic mass | |||
---|---|---|---|---|---|---|---|---|
(-)-Epicatechin | 1-(3',4'-Dihydroxyphenyl)-3-(2'',4'',6''-trihydroxyphenyl)propan-2-ol | in vitro (human) | Not Available | C15H16O6 | 292.094688235 | Publications | ||
Procyanidin dimer B2 | 1-(3',4'-Dihydroxyphenyl)-3-(2'',4'',6''-trihydroxyphenyl)propan-2-ol | in vitro (human) | Not Available | C15H16O6 | 292.094688235 | Publications |