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Substance Name: Echinocystic acid-3-O-sulfate
RN: 152013-72-4
InChIKey: JIJSEQNPAJALDU-KEDXJNOMSA-N

Note

  • Isolated from Tetrapleura tetraptera.

Molecular Formula

  • C30-H48-O7-S.Na

Molecular Weight

  • 575.758
 
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Names and Synonyms

Name of Substance

  • Echinocystic acid-3-O-sulfate

Synonyms

  • 16-Hydroxy-3-(sulfooxy)olean-12-en-28-oic acid monosodium salt, (3beta,16alpha)-
  • Echinocystic acid 3-O-sodium sulfate
  • Echinocystic acid-3-O-sodium sulfate

Systematic Name

  • Olean-12-en-28-oic acid, 16-hydroxy-3-(sulfooxy)-, monosodium salt, (3beta,16alpha)-

Registry Numbers

CAS Registry Number

  • 152013-72-4

System Generated Number

  • 0152013724

Molecular Formulas

Molecular Formula

  • C30-H48-O7-S.Na

Molecular Formula Fragments

  • C30-H48-O7-S
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C30H48O7S.Na/c1-25(2)14-15-30(24(32)33)19(16-25)18-8-9-21-27(5)12-11-23(37-38(34,35)36)26(3,4)20(27)10-13-28(21,6)29(18,7)17-22(30)31;/h8,19-23,31H,9-17H2,1-7H3,(H,32,33)(H,34,35,36);/q;+1/t19-,20-,21+,22+,23?,27-,28+,29+,30+;/m0./s1

InChIKey

JIJSEQNPAJALDU-KEDXJNOMSA-N

Smiles

CC1(C[C@@H]2[C@@]([C@@H](C[C@@]3(C2=CC[C@H]2[C@@]3(CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)OS(=O)(O)=O)C)C)C)O)(CC1)C(=O)O)C.[Na+]