Showing entry for Dihydroisoferulic acid-3'-O-glucuronide
Identification
- PhytoHub ID
- PHUB001434
- Name
- Dihydroisoferulic acid-3'-O-glucuronide
- Synonyms
- 3-(4'-Methoxyphenyl)propionic acid-3'-O-glucuronide
- Dihydro-isoferulic acid-3'-O-glucuronide
- CAS Number
- Not Available
- Average Mass
- 358.299
- Monoisotopic Mass
- 358.08999678
- Chemical Formula
- C15H18O10
- IUPAC Name
- 6-[5-(2-carboxyethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
- InChI Key
- AELQNMHOLDHBFA-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C15H18O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1,3,5,10-13,15-16,19-21H,2,4H2,(H,17,18)(H,22,23)
- SMILES
OC1C(O)C(OC2=C(O)C=CC(CCC(O)=O)=C2)OC(C1O)C(O)=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 8.41e+00 g/l
- LogS (ALOGPS)
- -1.63
- LogP (ALOGPS)
- -0.09
- Hydrogen Acceptors
- 10
- Hydrogen Donors
- 6
- Rotatable Bond Count
- 6
- Polar Surface Area
- 173.97999999999996
- Refractivity
- 77.9402
- Polarizability
- 32.77391883636172
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -3.686827976151733
- pKa (strongest acidic)
- 3.013159796504867
External Links
- PubChem
- 49844035
Precursor Taxonomy
Precursor | Family | Class | Sub-class | |
---|---|---|---|---|
Coffee hydroxycinnamates | Polyphenols | Flavonoids | Hydroxycinnamic acids | Show Precursor |
Hesperetin | Polyphenols | Flavonoids | Flavanones | 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 | |||
---|---|---|---|---|---|---|---|---|
Coffee hydroxycinnamates | Dihydroisoferulic acid-3'-O-glucuronide | human | plasma | C15H18O10 | 358.08999678 | Publications | ||
Hesperetin | Dihydroisoferulic acid-3'-O-glucuronide | human | plasma, urine | C15H18O10 | 358.08999678 | Publications | ||
Caffeic acid | Dihydroisoferulic acid-3'-O-glucuronide | human | plasma | C15H18O10 | 358.08999678 | Publications |