Soyasaponina1
PubChem CID: 157242
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| Compound Synonyms | SOYASAPONINA1, 78693-94-4, beta-D-Glucopyranosiduronic acid, (3beta,4beta,21beta,22beta)-22-((3-O-beta-D-glucopyranosyl-alpha-L-arabinopyranosyl)oxy)-21,23-dihydroxyolean-12-en-3-yl O-beta-D-glucopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-, NCGC00381177-01 |
|---|---|
| Topological Polar Surface Area | 474.0 |
| Hydrogen Bond Donor Count | 18.0 |
| Inchi Key | XFXHYKZIZSNVSQ-UHFFFAOYSA-N |
| Rotatable Bond Count | 15.0 |
| Synonyms | Soyasaponin A1 |
| Heavy Atom Count | 88.0 |
| Compound Name | Soyasaponina1 |
| Description | Isolated from soybean (Glycine max). Soyasaponin A1 is found in soy bean and pulses. |
| Exact Mass | 1268.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1268.6 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2460.0 |
| Hydrogen Bond Acceptor Count | 29.0 |
| Molecular Weight | 1269.4 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| 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-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-dihydroxyoxane-2-carboxylic acid |
| Total Atom Stereocenter Count | 35.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C59H96O29/c1-54(2)16-23-22-8-9-29-56(4)12-11-30(83-53-45(38(72)37(71)43(85-53)48(77)78)87-52-44(36(70)33(67)27(19-62)82-52)86-51-40(74)35(69)32(66)26(18-61)81-51)57(5,21-63)28(56)10-13-59(29,7)58(22,6)15-14-55(23,3)47(46(54)76)88-49-41(75)42(24(64)20-79-49)84-50-39(73)34(68)31(65)25(17-60)80-50/h8,23-47,49-53,60-76H,9-21H2,1-7H3,(H,77,78) |
| 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)OC1C(C(C(C(O1)CO)O)O)O)C)C |
| Xlogp | -2.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C59H96O29 |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all