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Substance Name: Betavulgaroside I
RN: 158511-55-8
InChIKey: UOGGJUUNBPSGHY-LZXYOFOPSA-N

Molecular Formula

  • C47-H70-O20

Molecular Weight

  • 955.05
 
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Names and Synonyms

Results Name

  • Betavulgaroside I

Synonyms

  • Achyranthoside B
  • Betavulgaroside I

Systematic Name

  • beta-D-Glucopyranosiduronic acid,(3beta)-28-(beta-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl 3,4-O-((1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxy-1,2-ethanediyl)-

Registry Numbers

CAS Registry Number

  • 158511-55-8

System Generated Number

  • 0158511558

Structure Descriptors

InChI

1S/C47H70O20/c1-41(2)14-16-46(39(59)66-36-30(53)29(52)28(51)23(19-48)62-36)17-15-44(6)21(22(46)18-41)8-9-25-43(5)12-11-26(42(3,4)24(43)10-13-45(25,44)7)63-37-31(54)32-33(34(64-37)35(55)56)67-47(60,38(57)58)40(65-32)61-20-27(49)50/h8,22-26,28-34,36-37,40,48,51-54,60H,9-20H2,1-7H3,(H,49,50)(H,55,56)(H,57,58)/t22-,23+,24-,25+,26-,28+,29-,30+,31+,32+,33-,34-,36-,37?,40-,43-,44+,45+,46-,47-/m0/s1

InChIKey

UOGGJUUNBPSGHY-LZXYOFOPSA-N

Smiles

CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC6O[C@@H]([C@H]7O[C@](O)([C@@H](OCC(=O)O)O[C@@H]7[C@H]6O)C(=O)O)C(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O