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Substance Name: Holothurin A
RN: 38-26-6
UNII: 1EV65QT62C
InChIKey: KXDQPKMJSMCBEY-VOFJYVFSSA-M

Classification Code

  • Natural Product

Molecular Formulas

  • C54-H85-O27-S.Na
  • C54-H86-O27-S.Na

Molecular Weight

  • 1221.2945
 
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Names and Synonyms

Name of Substance

  • Holothurin A

Synonyms

  • Holothurin A
  • UNII-1EV65QT62C

Systematic Name

  • Lanost-9(11)-en-18-oic acid, 22,25-epoxy-12,17,20-trihydroxy-3-((O-3-O-methyl-beta-D-glucopyranosyl-(1-3)-O-beta-D-glucopyranosyl-(1-4)-O-6-deoxy-beta-D-glucopyranosyl-(1-2)-4-O-sulfo-beta-D-xylopyranosyl)oxy)-, gamma-lactone, monosodium salt, (3-beta,12-alpha,22S)-

Registry Numbers

CAS Registry Number

  • 38-26-6

FDA UNII

  • 1EV65QT62C

System Generated Number

  • 0000038266

Molecular Formulas

Molecular Formulas

  • C54-H85-O27-S.Na
  • C54-H86-O27-S.Na

Molecular Formula Fragments

  • C54-H85-O7-S
  • C54-H86-O27-S
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C54H86O27S.Na/c1-22-39(76-45-38(64)41(33(59)26(20-56)74-45)77-44-37(63)40(70-9)32(58)25(19-55)73-44)35(61)36(62)43(72-22)78-42-34(60)27(81-82(67,68)69)21-71-46(42)75-30-13-15-50(6)24-18-29(57)54-47(65)80-52(8,31-12-14-48(2,3)79-31)53(54,66)17-16-51(54,7)23(24)10-11-28(50)49(30,4)5;/h18,22-23,25-46,55-64,66H,10-17,19-21H2,1-9H3,(H,67,68,69);/q;+1/p-1/t22-,23-,25-,26-,27-,28+,29+,30+,31+,32-,33-,34+,35-,36-,37-,38-,39-,40+,41+,42-,43+,44+,45+,46+,50-,51+,52+,53+,54-;/m1./s1

InChIKey

KXDQPKMJSMCBEY-VOFJYVFSSA-M

Smiles

[Na+].CO[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](CO[C@H]4O[C@H]5CC[C@@]6(C)[C@@H](CC[C@@H]7C6=C[C@H](O)[C@]89C(=O)O[C@@](C)([C@@H]%10CCC(C)(C)O%10)[C@@]8(O)CC[C@@]79C)C5(C)C)OS(=O)(=O)[O-])[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 9mg/kg (9mg/kg) BEHAVIORAL: TREMOR

LUNGS, THORAX, OR RESPIRATION: DYSPNEA

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
Biochemical Pharmacology. Vol. 16, Pg. 1617, 1967.