Soyasaponin A2

CAS Registry Number®

78693-93-3
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CAS Name

Soyasaponin A2

Molecular Formula

C53H86O24

Molecular Mass

1107.24

Cite this Page

Soyasaponin A2.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=78693-93-3 (retrieved 2024-09-20) (CAS RN: 78693-93-3).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

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)/t22-,23-,24+,25+,26+,27+,28-,29+,30-,31-,32-,33-,34-,35+,36+,37+,38-,39-,40+,41-,42+,44-,45-,46-,47+,49+,50-,51+,52+,53+/m0/s1

InChIKey

InChIKey=QSWYVJWAKZGGIL-HNZPYRTBSA-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]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O8)CC7)[H])[H]

Canonical SMILES

O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)C(O)C(OC7OCC(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C6(C)CCC54C)C2(C)CO)C(OC9OC(CO)C(O)C(O)C9O)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 2-O-β-D-galactopyranosyl-
  • (3β,4β,21β,22β)-22-[(3-O-β-D-Glucopyranosyl-α-L-arabinopyranosyl)oxy]-21,23-dihydroxyolean-12-en-3-yl 2-O-β-D-galactopyranosyl-β-D-glucopyranosiduronic acid
  • Soyasaponin A2
  • Soysaponin A2
  • Deacetylsoyasaponin Af