Diammonium glycyrrhizinate
PubChem CID: 656656
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| Compound Synonyms | Diammonium glycyrrhizinate, 79165-06-3, UNII-A9ZZD585U6, glycyrrhizin, A9ZZD585U6, Glycyrrhizic acid, diammonium salt, 18beta-Glycyrrhizic acid diammonium salt, (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(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]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid, azane, 53956-04-0, Diammonium glycyrrhizinate (JAN), Monoammonium glycyrrhizinate, DIAMMONIUM GLYCYRRHIZINATE [JAN], alpha-D-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-, ammonium salt (1:2), MFCD00167400, Diammonium glycyrrhizate, SCHEMBL1073342, DTXSID90229561, Glycyrrhizin monoammonium salt hydrate, (+)-DIAMMONIUM GLYCYRRHIZINATE, AKOS040732195, OD40409, DIAMMONIUM GLYCYRRHIZINATE [WHO-DD], NS00076450, D02028, Q27273826, .ALPHA.-D-GLUCOPYRANOSIDURONIC ACID, (3.BETA.,20.BETA.)-20-CARBOXY-11-OXO-30-NOROLEAN-12-EN-3-YL 2-O-.BETA.-D-GLUCOPYRANURONOSYL-, AMMONIUM SALT (1:2), 3-O-(2-O-beta-D-Glucopyranuronosyl-alpha-D-glucopyranuronosyl)-18beta-glycyrrhetinic acid ammonium salt |
|---|---|
| Topological Polar Surface Area | 269.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1730.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(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]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid, azane |
| Prediction Hob | 0.0 |
| Molecular Formula | C42H68N2O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SPPIIOPGDLITJE-VLQRKCJKSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -4.005 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.144 |
| Compound Name | Diammonium glycyrrhizinate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 856.457 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 856.457 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 857.0 |
| Covalent Unit Count | 3.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.662824800000005 |
| Inchi | InChI=1S/C42H62O16.2H3N/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50, , /h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54), 2*1H3/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+, , /m0../s1 |
| Smiles | C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O.N.N |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients