Soyasaponin Ae

CAS Registry Number®

117230-34-9

CAS Name

Soyasaponin Ae

Molecular Formula

C58H90O26

Molecular Mass

1203.32

Cite this Page

Soyasaponin Ae.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=117230-34-9 (retrieved 2024-11-22) (CAS RN: 117230-34-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C58H90O26/c1-24(61)76-31-22-75-51(45(78-26(3)63)42(31)77-25(2)62)81-41-29(64)21-74-49(40(41)70)84-47-46(71)53(4,5)19-28-27-11-12-33-55(7)15-14-34(56(8,23-60)32(55)13-16-58(33,10)57(27,9)18-17-54(28,47)6)80-52-44(38(68)37(67)43(82-52)48(72)73)83-50-39(69)36(66)35(65)30(20-59)79-50/h11,28-47,49-52,59-60,64-71H,12-23H2,1-10H3,(H,72,73)/t28-,29-,30+,31+,32+,33+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47+,49-,50-,51-,52+,54+,55-,56+,57+,58+/m0/s1

InChIKey

InChIKey=ONYGLIKHHLDSEF-IBLRKXDLSA-N

SMILES

C[C@]12[C@@]([C@]3(C)[C@@](CC1)([C@](CO)(C)[C@@H](O[C@H]4[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O4)CC3)[H])(CC=C6[C@@]2(C)CC[C@]7(C)[C@]6(CC(C)(C)[C@@H](O)[C@H]7O[C@H]8[C@H](O)[C@@H](O[C@H]9[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)CO9)[C@@H](O)CO8)[H])[H]

Canonical SMILES

O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)C(O)C(OC7OCC(O)C(OC8OCC(OC(=O)C)C(OC(=O)C)C8OC(=O)C)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)-21,23-dihydroxy-22-[[3-O-(2,3,4-tri-O-acetyl-β-D-xylopyranosyl)-α-L-arabinopyranosyl]oxy]olean-12-en-3-yl 2-O-β-D-galactopyranosyl-
  • (3β,4β,21β,22β)-21,23-Dihydroxy-22-[[3-O-(2,3,4-tri-O-acetyl-β-D-xylopyranosyl)-α-L-arabinopyranosyl]oxy]olean-12-en-3-yl 2-O-β-D-galactopyranosyl-β-D-glucopyranosiduronic acid
  • Soyasaponin Ae
  • Acetylsoyasaponin A5

CAS INSIGHTSTM
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