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Substance Name: Betavulgaroside IV
RN: 168010-06-8
InChIKey: FHMLSFRFOXEUGU-YPXCEIQUSA-N

Molecular Formula

  • C41-H62-O15

Molecular Weight

  • 794.926
 
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Names and Synonyms

Results Name

  • Betavulgaroside IV

Synonym

  • Betavulgaroside IV

Systematic Name

  • alpha-D-Glucopyranosiduronic acid,(3alpha)-17-carboxy-28-norolean-12-en-3-yl 3-O-((1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxyethyl)-

Registry Numbers

CAS Registry Number

  • 168010-06-8

System Generated Number

  • 0168010068

Structure Descriptors

InChI

1S/C41H62O15/c1-36(2)14-16-41(35(51)52)17-15-39(6)20(21(41)18-36)8-9-23-38(5)12-11-24(37(3,4)22(38)10-13-40(23,39)7)54-34-27(45)29(26(44)30(56-34)32(49)50)55-33(28(46)31(47)48)53-19-25(42)43/h8,21-24,26-30,33-34,44-46H,9-19H2,1-7H3,(H,42,43)(H,47,48)(H,49,50)(H,51,52)/t21-,22-,23+,24-,26-,27+,28+,29-,30-,33-,34+,38-,39+,40+,41-/m0/s1

InChIKey

FHMLSFRFOXEUGU-YPXCEIQUSA-N

Smiles

O=C(O)[C@@H](O)[C@@H](OCC(=O)O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1O)O[C@@H]1C([C@@H]2CC[C@@]3([C@]4(C)CC[C@@]5(CCC(C[C@@H]5C4=CC[C@H]3[C@@]2(CC1)C)(C)C)C(O)=O)C)(C)C)C(O)=O)O