3-O-(beta-D-Glucopyranosyl)-soyasapogenol B
PubChem CID: 157009819
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| Compound Synonyms | 3-O-(beta-D-Glucopyranosyl)-soyasapogenol B |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Inchi Key | SOMDRJIVEKIXDG-DNKSPJKBSA-N |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 44.0 |
| Compound Name | 3-O-(beta-D-Glucopyranosyl)-soyasapogenol B |
| Description | 3-o-(beta-d-glucopyranosyl)-soyasapogenol b is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 3-o-(beta-d-glucopyranosyl)-soyasapogenol b can be found in soy bean, which makes 3-o-(beta-d-glucopyranosyl)-soyasapogenol b a potential biomarker for the consumption of this food product. |
| Exact Mass | 620.429 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 620.429 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 620.9 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(3S,4R,6aR,6bS,8aR,9R,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]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C36H60O8/c1-31(2)16-21-20-8-9-24-33(4)12-11-26(44-30-29(42)28(41)27(40)22(18-37)43-30)34(5,19-38)23(33)10-13-36(24,7)35(20,6)15-14-32(21,3)25(39)17-31/h8,21-30,37-42H,9-19H2,1-7H3/t21?,22-,23?,24?,25-,26+,27-,28+,29-,30+,32-,33+,34+,35-,36-/m1/s1 |
| Smiles | C[C@@]12CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)C1CC(C[C@H]2O)(C)C)C |
| Xlogp | 4.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C36H60O8 |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all