Showing entry for Dihydroisoferulic acid
Identification
- PhytoHub ID
- PHUB001433
- Name
- Dihydroisoferulic acid
- Synonyms
- 3-(3′-hydroxy-4′-methoxyphenyl)propionic acid
- CAS Number
- Not Available
- Average Mass
- 196.202
- Monoisotopic Mass
- 196.073558866
- Chemical Formula
- C10H12O4
- IUPAC Name
- 3-(3-hydroxy-4-methoxyphenyl)propanoic acid
- InChI Key
- ZVIJTQFTLXXGJA-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H12O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)
- SMILES
COC1=CC=C(CCC(O)=O)C=C1O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.33e+00 g/l
- LogS (ALOGPS)
- -2.17
- LogP (ALOGPS)
- 1.04
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 4
- Polar Surface Area
- 66.76
- Refractivity
- 50.410700000000006
- Polarizability
- 19.84722469876434
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.890869696049996
- pKa (strongest acidic)
- 3.952397858159392
External Links
No external links
Precursor Taxonomy
Precursor | Family | Class | Sub-class | |
---|---|---|---|---|
Coffee hydroxycinnamates | Polyphenols | Flavonoids | Hydroxycinnamic acids | Show Precursor |
Hesperetin | Polyphenols | Flavonoids | Flavanones | Show Precursor |
Orange flavanones | Polyphenols | Flavonoids | Flavanones | Show Precursor |
Caffeic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Precursor |
Hesperidin | Polyphenols | Flavonoids | Flavanones | Show Precursor |
Spectra
No spectra information available
Food Sources
Metabolism
Precursor | Metabolite | Species | Biofluids | Formula | Monoisotopic mass | |||
---|---|---|---|---|---|---|---|---|
Coffee hydroxycinnamates | Dihydroisoferulic acid | human | plasma | C10H12O4 | 196.073558866 | Publications | ||
Hesperetin | Dihydroisoferulic acid | human | plasma, urine | C10H12O4 | 196.073558866 | Publications | ||
Orange flavanones | Dihydroisoferulic acid | human | urine | C10H12O4 | 196.073558866 | Publications | ||
Caffeic acid | Dihydroisoferulic acid | human | plasma | C10H12O4 | 196.073558866 | Publications | ||
Hesperidin | Dihydroisoferulic acid | in vitro (human) | Not Available | C10H12O4 | 196.073558866 | Publications |