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Substance Name: Holothurin B
RN: 11052-32-7
InChIKey: XPKZSKANINADOD-ZSNWYRGCSA-M

Classification Code

  • Natural Product

Molecular Formula

  • C41-H63-O17-S.Na

Molecular Weight

  • 882.988
 
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Names and Synonyms

Name of Substance

  • Holothurin B

Synonym

  • Holothurin B

Systematic Name

  • Lanost-9(11)-en-18-oic acid, 3-((2-O-(6-deoxy-beta-D-glucopyranosyl)-4-O-sulfo-beta-D-xylopyranosyl)oxy)-22,25-epoxy-12,17,20-trihydroxy-, gamma-lactone, monosodium salt, (3-beta,12-alpha,22S)-

Registry Numbers

CAS Registry Number

  • 11052-32-7

System Generated Number

  • 0011052327

Molecular Formulas

Molecular Formula

  • C41-H63-O17-S.Na

Molecular Formula Fragments

  • C41-H63-O17-S
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C41H64O17S.Na/c1-19-27(43)29(45)30(46)32(53-19)55-31-28(44)22(58-59(49,50)51)18-52-33(31)54-25-12-14-37(6)21-17-24(42)41-34(47)57-39(8,26-11-13-35(2,3)56-26)40(41,48)16-15-38(41,7)20(21)9-10-23(37)36(25,4)5;/h17,19-20,22-33,42-46,48H,9-16,18H2,1-8H3,(H,49,50,51);/q;+1/p-1/t19-,20?,22-,23?,24+,25+,26+,27-,28+,29+,30-,31-,32+,33+,37-,38?,39-,40+,41?;/m1./s1

InChIKey

XPKZSKANINADOD-ZSNWYRGCSA-M

Smiles

[Na+].C1C[C@@]2(C3=C[C@@H]([C@@]45[C@@](CC[C@@]4([C@@H]3CC[C@@H]2C([C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](O2)C)[C@@H](O)[C@H](OS(=O)(=O)[O-])CO1)(C)C)C)([C@@]([C@@H]1CCC(C)(C)O1)(OC5=O)C)O)O)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 14mg/kg (14mg/kg) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)

GASTROINTESTINAL: NAUSEA OR VOMITING

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION
Miyazaki Daigaku Nogakubu Kenkyu Hokoku. Bulletin of the Faculty of Agriculture, University of Miyazaki. Vol. 26, Pg. 97, 1979.