Soyasaponin Af

CAS Registry Number®

117230-32-7
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CAS Name

Soyasaponin Af

Molecular Formula

C61H94O28

Molecular Mass

1275.38

Cite this Page

Soyasaponin Af.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=117230-32-7 (retrieved 2024-08-20) (CAS RN: 117230-32-7).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C61H94O28/c1-25(64)78-23-33-44(80-26(2)65)47(81-27(3)66)48(82-28(4)67)55(84-33)86-43-31(68)22-79-52(42(43)74)89-50-49(75)56(5,6)20-30-29-12-13-35-58(8)16-15-36(59(9,24-63)34(58)14-17-61(35,11)60(29,10)19-18-57(30,50)7)85-54-46(40(72)39(71)45(87-54)51(76)77)88-53-41(73)38(70)37(69)32(21-62)83-53/h12,30-50,52-55,62-63,68-75H,13-24H2,1-11H3,(H,76,77)/t30-,31-,32+,33+,34+,35+,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,47-,48+,49-,50+,52-,53-,54+,55-,57+,58-,59+,60+,61+/m0/s1

InChIKey

InChIKey=DOSMRIGRPILHCA-DENCXTLESA-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]6[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O6)[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(COC(=O)C)C(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-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-α-L-arabinopyranosyl]oxy]olean-12-en-3-yl 2-O-β-D-galactopyranosyl-
  • (3β,4β,21β,22β)-21,23-Dihydroxy-22-[[3-O-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-α-L-arabinopyranosyl]oxy]olean-12-en-3-yl 2-O-β-D-galactopyranosyl-β-D-glucopyranosiduronic acid
  • Soyasaponin Af
  • Acetylsoyasaponin A2