Showing entry for 5-(3'-hydroxyphenyl)-gamma-valerolactone-4'-O-beta-D-glucuronide
Identification
- PhytoHub ID
- PHUB001754
- Name
- 5-(3'-hydroxyphenyl)-gamma-valerolactone-4'-O-beta-D-glucuronide
- Synonyms
- 5-(3-hydroxyphenyl)-γ-valerolactone-4-glucuronide
- 5-(3'-hydroxyphenyl)-γ-valerolactone-4'-glucuronide
- 5-(3',4'-dihydroxyphenyl)-γ-valerolactone-4'-glucuronide
- CAS Number
- Not Available
- Average Mass
- 384.337
- Monoisotopic Mass
- 384.105646844
- Chemical Formula
- C17H20O10
- IUPAC Name
- Not Available
- InChI Key
- OTBJYBQGMPICIK-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C17H20O10/c18-9-6-7(5-8-2-4-11(19)25-8)1-3-10(9)26-17-14(22)12(20)13(21)15(27-17)16(23)24/h1,3,6,8,12-15,17-18,20-22H,2,4-5H2,(H,23,24)
- SMILES
OC1C(O)C(OC2=CC=C(CC3CCC(=O)O3)C=C2O)OC(C1O)C(O)=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 5
- Polar Surface Area
- 162.98000000000002
- Refractivity
- 85.3195
- Polarizability
- 36.047272335861216
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.6868279752750155
- pKa (strongest acidic)
- 3.0598960355045133
External Links
No external links
Precursor Taxonomy
Precursor | Family | Class | Sub-class | |
---|---|---|---|---|
(-)-Epicatechin | Polyphenols | Flavonoids | Flavanols | Show Precursor |
Spectra
No spectra information available
Food Sources
Metabolism
Precursor | Metabolite | Species | Biofluids | Formula | Monoisotopic mass | |||
---|---|---|---|---|---|---|---|---|
(-)-Epicatechin | 5-(3'-hydroxyphenyl)-gamma-valerolactone-4'-O-beta-D-glucuronide | rat | urine | C17H20O10 | 384.105646844 | Publications |