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Substance Name: alpha-D-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-, aluminum salt (3:1)
RN: 56271-77-3
InChIKey: LQWRKUUNIYSHFL-MKKGFZMDSA-M

Molecular Formula

  • C42-H62-O16.1/3Al

Molecular Weight

  • 848.9099
 
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Names and Synonyms

Synonym

  • EINECS 260-085-7

Systematic Name

  • alpha-D-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-, aluminum salt (3:1)

Registry Numbers

CAS Registry Number

  • 56271-77-3

System Generated Number

  • 0056271773

Molecular Formulas

Molecular Formula

  • C42-H62-O16.1/3Al

Molecular Formula Fragments

  • Al
  • C42-H62-O16
  • COMPONENT

Structure Descriptors

InChI

1S/C42H62O16.Al/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);/q;+3/p-1/t19?,21-,22?,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38?,39-,40?,41+,42?;/m0./s1

InChIKey

LQWRKUUNIYSHFL-MKKGFZMDSA-M

Smiles

C[C@@]1(CCC2(CC[C@@]3(C(=CC(=O)[C@H]4C3(CC[C@@H]5C4(CCC(C5(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)C)C2C1)C)C)C(=O)[O-].[Al+3]