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Substance Name: alpha-Amanitin, 1-L-aspartic acid-3-((R)-4-hydroxy-L-valine)-4-(2-mercapto-6-methoxy-L-tryptophan)-
RN: 81558-12-5
InChIKey: ATVFTSNZRLQRFE-UHFFFAOYSA-N

Molecular Formula

  • C39-H53-N9-O14-S

Molecular Weight

  • 903.9627
 
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Names and Synonyms

Results Name

  • alpha-Amanitin, 1-L-aspartic acid-3-((R)-4-hydroxy-L-valine)-4-(2-mercapto-6-methoxy-L-tryptophan)-

Synonym

  • alpha-Amanitin, 1-L-aspartic acid-3-((R)-4-hydroxy-L-valine)-4-(2-mercapto-6-methoxy-L-tryptophan)-

Systematic Name

  • 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-hydroxy-21-(2-hydroxy-1-methylethyl)-14-methoxy-5,8,20,23,24,27,30,33-octaoxo-, 11-oxide, (R)-

Registry Numbers

CAS Registry Number

  • 81558-12-5

System Generated Number

  • 0081558125

Structure Descriptors

InChI

1S/C39H53N9O14S/c1-5-17(2)31-36(58)41-12-28(51)42-26-16-63(61)38-22(21-7-6-20(62-4)9-23(21)45-38)10-24(33(55)40-13-29(52)46-31)43-37(59)32(18(3)15-49)47-35(57)27-8-19(50)14-48(27)39(60)25(11-30(53)54)44-34(26)56/h6-7,9,17-19,24-27,31-32,45,49-50H,5,8,10-16H2,1-4H3,(H,40,55)(H,41,58)(H,42,51)(H,43,59)(H,44,56)(H,46,52)(H,47,57)(H,53,54)

InChIKey

ATVFTSNZRLQRFE-UHFFFAOYSA-N

Smiles

CCC(C)C1C(=O)NCC(=O)NC2CS(=O)c3c(c4ccc(cc4[nH]3)OC)CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C5CC(CN5C(=O)C(NC2=O)CC(=O)O)O)C(C)CO

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 3mg/kg (3mg/kg)   CRC Critical Reviews in Biochemistry. Vol. 5, Pg. 185, 1978.