Soyasaponin A2
PubChem CID: 15588627
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| Compound Synonyms | Soyasaponin A2 |
|---|---|
| Topological Polar Surface Area | 394.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 77.0 |
| Description | Isolated from soybean. Soyasaponin A2 is found in soy bean and pulses. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2140.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[[9-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-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-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Nih Violation | True |
| Class | Prenol lipids |
| Xlogp | -0.8 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Terpene glycosides |
| Molecular Formula | C53H86O24 |
| Inchi Key | QSWYVJWAKZGGIL-UHFFFAOYSA-N |
| Rotatable Bond Count | 12.0 |
| State | Solid |
| Synonyms | Soyasaponin A2, 6-({9-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate |
| Compound Name | Soyasaponin A2 |
| Kingdom | Organic compounds |
| Exact Mass | 1106.55 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1106.55 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1107.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Inchi | InChI=1S/C53H86O24/c1-48(2)16-22-21-8-9-27-50(4)12-11-28(73-47-40(34(63)33(62)39(75-47)43(68)69)76-46-36(65)32(61)30(59)25(18-55)72-46)51(5,20-56)26(50)10-13-53(27,7)52(21,6)15-14-49(22,3)42(41(48)67)77-44-37(66)38(23(57)19-70-44)74-45-35(64)31(60)29(58)24(17-54)71-45/h8,22-42,44-47,54-67H,9-20H2,1-7H3,(H,68,69) |
| Smiles | CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1O)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C)(C)CO)OC8C(C(C(C(O8)C(=O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Triterpene saponins |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all