Showing entry for 3-(3',4'-Dihydroxyphenyl)propionic acid
Identification
- PhytoHub ID
- PHUB001046
- Name
- 3-(3',4'-Dihydroxyphenyl)propionic acid
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 182.1733
- Monoisotopic Mass
- 182.057908808
- Chemical Formula
- C9H10O4
- IUPAC Name
- dihydrocaffeic acid
- InChI Key
- DZAUWHJDUNRCTF-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)
- SMILES
OC(=O)CCC1=CC=C(O)C(O)=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 2.62e+00 g/l
- LogS (ALOGPS)
- -1.84
- LogP (ALOGPS)
- 1.04
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 3
- Polar Surface Area
- 77.76
- Refractivity
- 45.9284
- Polarizability
- 17.848789876051534
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -6.28908665826041
- pKa (strongest acidic)
- 3.8379150142223004
External Links
No external links
Precursor Taxonomy
Precursor | Family | Class | Sub-class | |
---|---|---|---|---|
(-)-Epicatechin | Polyphenols | Flavonoids | Flavanols | Show Precursor |
Procyanidin dimer B2 | Polyphenols | Flavonoids | Flavanols | Show Precursor |
Caffeic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Precursor |
Spectra
No spectra information available
Food Sources
Metabolism
Precursor | Metabolite | Species | Biofluids | Formula | Monoisotopic mass | |||
---|---|---|---|---|---|---|---|---|
(-)-Epicatechin | 3-(3',4'-Dihydroxyphenyl)propionic acid | in vitro (human) | Not Available | C9H10O4 | 182.057908808 | Publications | ||
Procyanidin dimer B2 | 3-(3',4'-Dihydroxyphenyl)propionic acid | in vitro (human) | Not Available | C9H10O4 | 182.057908808 | Publications | ||
Caffeic acid | 3-(3',4'-Dihydroxyphenyl)propionic acid | human | Not Available | C9H10O4 | 182.057908808 | Publications |