soyasapogenol B 3-O-beta-glucuronate
PubChem CID: 53239764
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| Compound Synonyms | soyasapogenol B 3-O-beta-glucuronate, CHEBI:62441, soyasapogenol B 3-O-beta-D-glucuronate, soyasapogenol B 3-O-beta-glucuronide(1-), Q27131899, (3beta,22beta)-22,24-dihydroxyolean-12-en-3-yl beta-D-glucopyranosiduronate |
|---|---|
| Topological Polar Surface Area | 160.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C36H57O9- |
| Prediction Swissadme | 0.0 |
| Inchi Key | NARQRJFIZNOSJV-JIHAXZPOSA-M |
| Fcsp3 | 0.9166666666666666 |
| Logs | -4.136 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.254 |
| Compound Name | soyasapogenol B 3-O-beta-glucuronate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 633.4 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 633.4 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 633.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.248026600000004 |
| Inchi | InChI=1S/C36H58O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-28,30,37-41H,9-18H2,1-7H3,(H,42,43)/p-1/t20-,21+,22+,23+,24-,25-,26-,27+,28-,30+,32+,33-,34+,35+,36+/m0/s1 |
| Smiles | C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)[O-])O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abrus Pulchellus (Plant) Rel Props:Source_db:cmaup_ingredients