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Substance Name: Scymnol sulfate ester
RN: 119068-78-9
UNII: FS43TYT77C
InChIKey: BYPAPZOIGAURCH-XFEBKPBNSA-M

Note

  • From gall bladder of Rhizoprionodon acutus.

Classification Code

  • Drug / Therapeutic Agent

Molecular Formulas

  • C27-H47-O9-S.Na
  • C27-H48-O9-S.Na

Molecular Weight

  • 570.7153
 
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Names and Synonyms

Name of Substance

  • Scymnol sulfate ester

Synonyms

  • Scymnol sulfate sodium salt
  • Sodium scymnol sulfate
  • UNII-FS43TYT77C

Systematic Name

  • Cholestane-3,7,12,24,26,27-hexol, 26-(hydrogen sulfate), monosodium salt, (3-alpha,5-beta,7-alpha,12-alpha,24S)-

Registry Numbers

CAS Registry Number

  • 119068-78-9

FDA UNII

  • FS43TYT77C

System Generated Number

  • 0119068789

Molecular Formulas

Molecular Formulas

  • C27-H47-O9-S.Na
  • C27-H48-O9-S.Na

Molecular Formula Fragments

  • C27-H47-O9-S
  • C27-H48-O9-S
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C27H48O9S.Na/c1-15(4-7-22(30)16(13-28)14-36-37(33,34)35)19-5-6-20-25-21(12-24(32)27(19,20)3)26(2)9-8-18(29)10-17(26)11-23(25)31;/h15-25,28-32H,4-14H2,1-3H3,(H,33,34,35);/q;+1/p-1/t15-,16+,17+,18-,19-,20+,21+,22-,23-,24+,25+,26+,27-;/m1./s1

InChIKey

BYPAPZOIGAURCH-XFEBKPBNSA-M

Smiles

[Na+].C[C@H](CC[C@@H](O)[C@@H](CO)COS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 570mg/kg (570mg/kg)   Japanese Kokai Tokyo Koho Patents. Vol. #93-58898,
mouse LD50 oral > 2gm/kg (2000mg/kg)   Japanese Kokai Tokyo Koho Patents. Vol. #93-58898,