Showing entry for Glycyrrhetinic acid 3-O-glucuronide
Identification
- PhytoHub ID
- PHUB000948
- Name
- Glycyrrhetinic acid 3-O-glucuronide
- Synonyms
- 3beta-monoglucuronyl-18beta-glycyrrhetinic acid
- CAS Number
- Not Available
- Average Mass
- 646.818
- Monoisotopic Mass
- 646.371697939
- Chemical Formula
- C36H54O10
- IUPAC Name
- (2S,3S,4S,5R,6S)-6-{[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- InChI Key
- HLDYLAJAWSKPFZ-HBKAJLBFSA-N
- InChI Identifier
InChI=1S/C36H54O10/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)45-29-25(40)23(38)24(39)26(46-29)28(41)42)20(37)16-18-19-17-33(4,30(43)44)13-12-32(19,3)14-15-35(18,36)6/h16,19,21-27,29,38-40H,8-15,17H2,1-7H3,(H,41,42)(H,43,44)/t19-,21-,22-,23-,24-,25+,26-,27+,29-,32+,33-,34-,35+,36+/m0/s1
- SMILES
[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.06e-02 g/l
- LogS (ALOGPS)
- -4.78
- LogP (ALOGPS)
- 3.97
- Hydrogen Acceptors
- 10
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 4
- Polar Surface Area
- 170.82
- Refractivity
- 166.54920000000004
- Polarizability
- 71.06433941172997
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -3.6864994956987633
- pKa (strongest acidic)
- 3.5367642899131284
External Links
- PubChem
- 49822197
Precursor Taxonomy
Precursor | Family | Class | Sub-class | |
---|---|---|---|---|
Glycyrrhizin | Terpenoids | Triterpenoids | Saponins | Show Precursor |
Spectra
No spectra information available
Food Sources
Precursor | Food Source | Food Source Group | |||
---|---|---|---|---|---|
Glycyrrhizin | Liquorice | Confectioneries and desserts | Publications | Show |
Metabolism
Precursor | Metabolite | Species | Biofluids | Formula | Monoisotopic mass | |||
---|---|---|---|---|---|---|---|---|
Glycyrrhizin | Glycyrrhetinic acid 3-O-glucuronide | human rat | bile, plasma, urine | C36H54O10 | 646.371697939 | Publications |