Showing entry for Glycyrrhetinic acid 3-O-sulfate-30-glucuronide
Identification
- PhytoHub ID
- PHUB000951
- Name
- Glycyrrhetinic acid 3-O-sulfate-30-glucuronide
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 726.88
- Monoisotopic Mass
- 726.328512973
- Chemical Formula
- C36H54O13S
- IUPAC Name
- 6-[(2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(sulfooxy)-3,4,5,6,7,8,8a,10,11,12,12b,14b-dodecahydro-1H-picene-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
- InChI Key
- PDPCLPSFPOLUFQ-TYBNYSPSSA-N
- InChI Identifier
InChI=1S/C36H54O13S/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)49-50(44,45)46)20(37)16-18-19-17-33(4,13-12-32(19,3)14-15-35(18,36)6)30(43)48-29-25(40)23(38)24(39)26(47-29)28(41)42/h16,19,21-27,29,38-40H,8-15,17H2,1-7H3,(H,41,42)(H,44,45,46)/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](OS(O)(=O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 3.53e-02 g/l
- LogS (ALOGPS)
- -4.31
- LogP (ALOGPS)
- 2.14
- Hydrogen Acceptors
- 11
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 6
- Polar Surface Area
- 214.18999999999997
- Refractivity
- 176.55890000000005
- Polarizability
- 76.89068637870523
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -3.68689879210588
- pKa (strongest acidic)
- -1.3780089811991596
External Links
No external links
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-sulfate-30-glucuronide | rat | bile | C36H54O13S | 726.328512973 | Publications |