Showing entry for 5-(3'-hydroxyphenyl)valeric acid
Identification
- PhytoHub ID
- PHUB001063
- Name
- 5-(3'-hydroxyphenyl)valeric acid
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 194.2271
- Monoisotopic Mass
- 194.094294314
- Chemical Formula
- C11H14O3
- IUPAC Name
- 5-(3-hydroxyphenyl)pentanoic acid
- InChI Key
- CMLIEOOXQFWANJ-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C11H14O3/c12-10-6-3-5-9(8-10)4-1-2-7-11(13)14/h3,5-6,8,12H,1-2,4,7H2,(H,13,14)
- SMILES
OC(=O)CCCCC1=CC=CC(O)=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 4.50e-01 g/l
- LogS (ALOGPS)
- -2.64
- LogP (ALOGPS)
- 1.97
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 5
- Polar Surface Area
- 57.53
- Refractivity
- 53.1495
- Polarizability
- 21.057640359771245
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -5.478422262547249
- pKa (strongest acidic)
- 4.484398036989744
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 | 5-(3'-hydroxyphenyl)valeric acid | in vitro (human) | Not Available | C11H14O3 | 194.094294314 | Publications | ||
Procyanidin dimer B2 | 5-(3'-hydroxyphenyl)valeric acid | in vitro (human) | Not Available | C11H14O3 | 194.094294314 | Publications |