Soyasapogenol B base + O-HexA-Pen
PubChem CID: 71264311
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| Compound Synonyms | Soyasapogenol B base + O-HexA-Pen, SCHEMBL14708622, CHEBI:181757, 3,4-dihydroxy-6-[[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]-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 216.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Inchi Key | LASVNNIDKPXXMG-UHFFFAOYSA-N |
| Rotatable Bond Count | 6.0 |
| Synonyms | Soyasaponin IV |
| Heavy Atom Count | 54.0 |
| Compound Name | Soyasapogenol B base + O-HexA-Pen |
| Description | Constituent of soya bean Glycine max. Soyasaponin IV is found in soy bean and pulses. |
| Exact Mass | 766.45 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 766.45 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1470.0 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 767.0 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4-dihydroxy-6-[[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]-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C41H66O13/c1-36(2)16-21-20-8-9-24-38(4)12-11-26(39(5,19-42)23(38)10-13-41(24,7)40(20,6)15-14-37(21,3)25(44)17-36)52-35-32(29(47)28(46)31(53-35)33(49)50)54-34-30(48)27(45)22(43)18-51-34/h8,21-32,34-35,42-48H,9-19H2,1-7H3,(H,49,50) |
| Smiles | CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(CO7)O)O)O)C)C |
| Xlogp | 3.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C41H66O13 |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all