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Substance Name: Carboxyatractyloside
RN: 35988-42-2
InChIKey: AQFATIOBERWBDY-UHFFFAOYSA-N

Molecular Formula

  • C31-H46-O18-S2

Molecular Weight

  • 770.818
 
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Names and Synonyms

Name of Substance

  • Carboxyatractyloside

Synonym

  • Carboxyatractylate

Systematic Name

  • Kaur-16-ene-18,19-dioic acid, 15-hydroxy-2-((2-O-(3-methyl-1-oxobutyl)-3,4-di-O-sulfo-alpha-D-glucopyranosyl)oxy)-, (2beta,15alpha)-

Registry Numbers

CAS Registry Number

  • 35988-42-2

Related Registry Number

  • 33286-30-5 (di-potassium salt)

System Generated Number

  • 0035988422

Structure Descriptors

InChI

1S/C31H46O18S2/c1-14(2)9-21(33)47-24-23(49-51(42,43)44)22(48-50(39,40)41)18(13-32)46-26(24)45-17-11-29(4)19-6-5-16-10-30(19,25(34)15(16)3)8-7-20(29)31(12-17,27(35)36)28(37)38/h14,16-20,22-26,32,34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)

InChIKey

AQFATIOBERWBDY-UHFFFAOYSA-N

Smiles

C1[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](OS(O)(=O)=O)[C@@H]([C@@H]2OC(CC(C)C)=O)OS(O)(=O)=O)C[C@@]2([C@@H](CC[C@@]34[C@@H]2CC[C@@H](C3)C([C@@H]4O)=C)C1(C(=O)O)C(O)=O)C