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Substance Name: Aculeoside B
RN: 214056-88-9
InChIKey: YWDANXPOTPLHIH-IWCGVCDDSA-N

Note

  • From Ruscus aculeatus

Molecular Formula

  • C57-H88-O27

Molecular Weight

  • 1205.3
 
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Names and Synonyms

Name of Substance

  • Aculeoside B

Synonyms

  • (-)-Aculeoside B
  • Aculeoside B

Systematic Name

  • beta-D-Galactopyranoside, (1beta,3beta,23S,25R)-23-(beta-D-glucopyranosyloxy)-3-hydroxyspirost-5-en-1-yl O-beta-D-glucopyranosyl-(1-3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-, 3,4,6-triacetate

Registry Numbers

CAS Registry Number

  • 214056-88-9

System Generated Number

  • 0214056889

Structure Descriptors

InChI

1S/C57H88O27/c1-21-13-37(81-51-44(69)42(67)40(65)33(17-58)77-51)57(73-19-21)22(2)38-32(84-57)16-31-29-10-9-27-14-28(63)15-36(56(27,8)30(29)11-12-55(31,38)7)80-54-50(49(76-26(6)62)47(75-25(5)61)35(79-54)20-72-24(4)60)83-53-46(71)48(39(64)23(3)74-53)82-52-45(70)43(68)41(66)34(18-59)78-52/h9,21-23,28-54,58-59,63-71H,10-20H2,1-8H3/t21-,22+,23+,28-,29-,30+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40-,41-,42+,43+,44-,45-,46-,47+,48-,49+,50-,51+,52+,53+,54+,55+,56+,57+/m1/s1

InChIKey

YWDANXPOTPLHIH-IWCGVCDDSA-N

Smiles

O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O)O[C@H]1C[C@H](CO[C@@]21O[C@@H]1[C@H]([C@@H]2C)[C@@]2(CC[C@@H]3[C@@]4(C(=CC[C@@H]3[C@H]2C1)C[C@@H](O)C[C@H]4O[C@@H]1O[C@@H]([C@H](OC(C)=O)[C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@H](O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)[C@H]1O)OC(C)=O)COC(C)=O)C)C)C