Soyasaponin A1

CAS Registry Number®

78693-94-4

CAS Name

Soyasaponin A1

Molecular Formula

C59H96O29

Molecular Mass

1269.38

Cite this Page

Soyasaponin A1.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=78693-94-4 (retrieved 2024-12-23) (CAS RN: 78693-94-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

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)/t23-,24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34-,35-,36-,37-,38-,39+,40+,41+,42-,43-,44+,45+,46-,47+,49-,50-,51-,52-,53+,55+,56-,57+,58+,59+/m0/s1

InChIKey

InChIKey=XFXHYKZIZSNVSQ-TZRAUYBZSA-N

SMILES

C[C@]12[C@@]3(C)C([C@]4([C@@](C)(CC3)[C@H](O[C@H]5[C@H](O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)CO5)[C@H](O)C(C)(C)C4)[H])=CC[C@@]1([C@]7(C)[C@@](CC2)([C@](CO)(C)[C@@H](O[C@H]8[C@H](O[C@H]9[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@@H](O)[C@@H](O)[C@@H](CO)O9)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O8)CC7)[H])[H]

Canonical SMILES

O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)C(O)C(OC7OCC(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C6(C)CCC5(C)C4(C)CCC3C2(C)CO)C(OC9OC(CO)C(O)C(O)C9OC%10OC(CO)C(O)C(O)C%10O)C(O)C1O

Other Names for this Substance

  • β-D-Glucopyranosiduronic acid, (3β,4β,21β,22β)-22-[(3-O-β-D-glucopyranosyl-α-L-arabinopyranosyl)oxy]-21,23-dihydroxyolean-12-en-3-yl O-β-D-glucopyranosyl-(1→2)-O-β-D-galactopyranosyl-(1→2)-
  • (3β,4β,21β,22β)-22-[(3-O-β-D-Glucopyranosyl-α-L-arabinopyranosyl)oxy]-21,23-dihydroxyolean-12-en-3-yl O-β-D-glucopyranosyl-(1→2)-O-β-D-galactopyranosyl-(1→2)-β-D-glucopyranosiduronic acid
  • Soyasaponin A1
  • Soysaponin A1

CAS INSIGHTSTM
Pile of blue, green, and white color of capsule pills with modern design light.