Sandosaponin A
PubChem CID: 178247
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| Compound Synonyms | Sandosaponin A, 135272-91-2, Soyasaponin Bd, 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylic acid, DTXSID60928938, Soyasapogenol E base + O-HexA-Hex-Hex, D84992, 23-hydroxy-22-oxoolean-12-en-3-yl hexopyranosyl-(1->2)hexopyranosyl-(1->2)hexopyranosiduronic acid |
|---|---|
| Topological Polar Surface Area | 312.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Inchi Key | JTXVTHCLTOUSSL-UHFFFAOYSA-N |
| Rotatable Bond Count | 10.0 |
| Synonyms | Sandosaponin A |
| Heavy Atom Count | 67.0 |
| Compound Name | Sandosaponin A |
| Description | Constituent of French bean (Phaseolus vulgaris) seed. Sandosaponin A is found in many foods, some of which are pulses, soy bean, yellow wax bean, and green bean. |
| Exact Mass | 956.498 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 956.498 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1880.0 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 957.1 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Enzyme Uniprot Id | P06133, P22310, P16662, P22309, O60656, P19224 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylic acid |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C48H76O19/c1-43(2)16-22-21-8-9-26-45(4)12-11-28(46(5,20-51)25(45)10-13-48(26,7)47(21,6)15-14-44(22,3)27(52)17-43)64-42-38(34(58)33(57)36(65-42)39(60)61)67-41-37(32(56)30(54)24(19-50)63-41)66-40-35(59)31(55)29(53)23(18-49)62-40/h8,22-26,28-38,40-42,49-51,53-59H,9-20H2,1-7H3,(H,60,61) |
| Smiles | CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(=O)C1)C)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C |
| Xlogp | 1.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C48H76O19 |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all