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Substance Name: Betavulgaroside II
RN: 168010-05-7
InChIKey: JZICHZJWNUYONS-JQNARZGYSA-N

Molecular Formula

  • C41-H60-O15

Molecular Weight

  • 792.91
 
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Names and Synonyms

Results Name

  • Betavulgaroside II

Synonym

  • Betavulgaroside II

Systematic Name

  • beta-D-Glucopyranosiduronic acid,(3beta)-17-carboxy-28-norolean-12-en-3-yl 3,4-O-((1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxy-1,2-ethanediyl)-

Registry Numbers

CAS Registry Number

  • 168010-05-7

System Generated Number

  • 0168010057

Structure Descriptors

InChI

1S/C41H60O15/c1-35(2)14-16-40(32(47)48)17-15-38(6)20(21(40)18-35)8-9-23-37(5)12-11-24(36(3,4)22(37)10-13-39(23,38)7)53-31-26(44)27-28(29(54-31)30(45)46)56-41(51,33(49)50)34(55-27)52-19-25(42)43/h8,21-24,26-29,31,34,44,51H,9-19H2,1-7H3,(H,42,43)(H,45,46)(H,47,48)(H,49,50)/t21-,22-,23+,24-,26+,27+,28-,29-,31+,34-,37-,38+,39+,40-,41-/m0/s1

InChIKey

JZICHZJWNUYONS-JQNARZGYSA-N

Smiles

CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[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