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Substance Name: Avenacin A 1
RN: 90547-90-3
InChIKey: SYXUBXTYGFJFEH-UHFFFAOYSA-N

Note

  • An oat root saponin.

Molecular Formula

  • C55-H83-N-O21

Molecular Weight

  • 1094.25
 
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Names and Synonyms

Name of Substance

  • Avenacin A 1

Synonym

  • Avenacin A-1

Systematic Name

  • Oleanan-29-al, 12,13-epoxy-3-((O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-4))-alpha-L-arabinopyranosyl)oxy)-16,23-dihydroxy-21-((2-(methylamino)benzoyl)oxy)-, (3beta,4alpha,12beta,16beta,20beta,21beta)-

Registry Numbers

CAS Registry Number

  • 90547-90-3

System Generated Number

  • 0090547903

Structure Descriptors

InChI

1S/C55H83NO21/c1-49(23-59)17-32-51(3,19-36(49)74-45(69)25-10-8-9-11-26(25)56-7)33(61)18-54(6)53(5)15-12-30-50(2,31(53)16-35-55(32,54)77-35)14-13-34(52(30,4)24-60)75-48-44(76-47-43(68)41(66)38(63)28(21-58)72-47)39(64)29(22-70-48)73-46-42(67)40(65)37(62)27(20-57)71-46/h8-11,23,27-44,46-48,56-58,60-68H,12-22,24H2,1-7H3

InChIKey

SYXUBXTYGFJFEH-UHFFFAOYSA-N

Smiles

O([C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O1)[C@@H]1CO[C@@H](O[C@@H]2[C@@](C)(CO)[C@@H]3[C@@]([C@@H]4[C@@](CC3)([C@@]3(C)[C@@]5(O[C@@H]5C4)[C@@H]4[C@@](C)([C@@H](O)C3)C[C@@H]([C@@](C)(C=O)C4)OC(c3c(cccc3)NC)=O)C)(C)CC2)[C@@H]([C@@H]1O)O[C@@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)CO)O)O)O