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Substance Name: Aculeatiside B
RN: 86840-70-2
InChIKey: SURJRRNAHMWJFW-LVYMCXPSSA-N

Molecular Formula

  • C51-H82-O23

Molecular Weight

  • 1063.19
 
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Names and Synonyms

Results Name

  • Aculeatiside B

Synonym

  • Aculeatiside B

Systematic Name

  • beta-D-Galactopyranoside, (3beta,22alpha,25S)-22,25-epoxy-26-(beta-D-glucopyranosyloxy)furost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-

Registry Numbers

CAS Registry Number

  • 86840-70-2

System Generated Number

  • 0086840702

Structure Descriptors

InChI

1S/C51H82O23/c1-20-31-27(73-51(20)13-12-48(3,74-51)19-65-44-39(62)37(60)33(56)28(16-52)68-44)15-26-24-7-6-22-14-23(8-10-49(22,4)25(24)9-11-50(26,31)5)67-47-43(72-45-40(63)36(59)32(55)21(2)66-45)42(35(58)30(18-54)70-47)71-46-41(64)38(61)34(57)29(17-53)69-46/h6,20-21,23-47,52-64H,7-19H2,1-5H3/t20-,21-,23-,24+,25-,26-,27-,28+,29+,30+,31-,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42-,43?,44+,45-,46-,47+,48-,49-,50-,51-/m0/s1

InChIKey

SURJRRNAHMWJFW-LVYMCXPSSA-N

Smiles

O1[C@@H]([C@@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1[C@@H]([C@H](O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@@H]6[C@@H](O[C@]7(O[C@@](CC7)(CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)[C@H]6C)C[C@@H]5[C@@H]4CC=C3C2)C)C)O[C@@H](CO)[C@@H]1O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)O)CO