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Substance Name: beta-Amanitin
RN: 21150-22-1
UNII: G729YPP47L
InChIKey: IEQCUEXVAPAFMQ-SXZCQOKQSA-N

Classification Code

  • Natural Product

Molecular Formula

  • C39-H53-N9-O15-S

Molecular Weight

  • 919.9617
 
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Names and Synonyms

Name of Substance

  • beta-Amanitin

Synonyms

  • 1-L-Aspartic acid alpha-amanitin
  • beta-Amanitin
  • beta-Amanitine
  • beta-Amatoxin
  • BRN 1071139
  • EINECS 244-244-8
  • HSDB 3459
  • UNII-G729YPP47L

Systematic Names

  • 9,18-(Iminoethaniminoethaniminoethaniminomethano)pyrrolo(1',2':8,9)(1,5,8,11,14)thiatetraazacyclooctadecino(18,17-b)indole-6-acetic acid, 1,2,3,5,6,7,8,9,10,12,17,18,19,20,21,22,23,23a-octadecahydro-29-sec-butyl-2,14-dihydroxy-21-(2,3-dihydroxy-1-methylpropyl)-5,8,20,23,24,27,30,33-octaoxo-, 11-oxide
  • alpha-Amanitin, 1-l-aspartic acid-
  • alpha-Amanitin, 1-L-aspartic acid- (9CI)

Registry Numbers

CAS Registry Number

  • 21150-22-1

FDA UNII

  • G729YPP47L

Other Registry Numbers

  • 13567-07-2
  • 21373-31-9

System Generated Number

  • 0021150221

Structure Descriptors

InChI

1S/C39H53N9O15S/c1-4-16(2)31-36(60)41-11-28(53)42-25-15-64(63)38-21(20-6-5-18(50)7-22(20)45-38)9-23(33(57)40-12-29(54)46-31)43-37(61)32(17(3)27(52)14-49)47-35(59)26-8-19(51)13-48(26)39(62)24(10-30(55)56)44-34(25)58/h5-7,16-17,19,23-27,31-32,45,49-52H,4,8-15H2,1-3H3,(H,40,57)(H,41,60)(H,42,53)(H,43,61)(H,44,58)(H,46,54)(H,47,59)(H,55,56)/t16-,17-,19+,23-,24-,25-,26-,27-,31-,32-,64+/m0/s1

InChIKey

IEQCUEXVAPAFMQ-SXZCQOKQSA-N

Smiles

CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4cc(O)ccc34)[S@](=O)C[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N2

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 400ug/kg (0.4mg/kg)   New England Journal of Medicine. Vol. 269, Pg. 223, 1963.
mouse LD50 unreported 400ug/kg (0.4mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 22, Pg. 2142, 1972.