Showing entry for 5-(3',4'-dihydroxyphenyl)valeric acid
Identification
- PhytoHub ID
- PHUB001061
- Name
- 5-(3',4'-dihydroxyphenyl)valeric acid
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 210.2265
- Monoisotopic Mass
- 210.089208936
- Chemical Formula
- C11H14O4
- IUPAC Name
- 5-(3,4-dihydroxyphenyl)pentanoic acid
- InChI Key
- KTDWBJGUMIZRHU-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C11H14O4/c12-9-6-5-8(7-10(9)13)3-1-2-4-11(14)15/h5-7,12-13H,1-4H2,(H,14,15)
- SMILES
OC(=O)CCCCC1=CC=C(O)C(O)=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 6.79e-01 g/l
- LogS (ALOGPS)
- -2.49
- LogP (ALOGPS)
- 1.87
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 5
- Polar Surface Area
- 77.76
- Refractivity
- 55.13040000000001
- Polarizability
- 22.01157029215822
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -6.249138264740744
- pKa (strongest acidic)
- 4.05045006519918
Precursor Taxonomy
Precursor | Family | Class | Sub-class | |
---|---|---|---|---|
(-)-Epicatechin | Polyphenols | Flavonoids | Flavanols | Show Precursor |
Procyanidin dimer B2 | Polyphenols | Flavonoids | Flavanols | Show Precursor |
(+)-Catechin | Polyphenols | Flavonoids | Flavanols | Show Precursor |
Spectra
No spectra information available
Food Sources
Metabolism
Precursor | Metabolite | Species | Biofluids | Formula | Monoisotopic mass | |||
---|---|---|---|---|---|---|---|---|
(-)-Epicatechin | 5-(3',4'-dihydroxyphenyl)valeric acid | in vitro (human) | Not Available | C11H14O4 | 210.089208936 | Publications | ||
Procyanidin dimer B2 | 5-(3',4'-dihydroxyphenyl)valeric acid | in vitro (human) | Not Available | C11H14O4 | 210.089208936 | Publications | ||
(+)-Catechin | 5-(3',4'-dihydroxyphenyl)valeric acid | human | Not Available | C11H14O4 | 210.089208936 | Publications |