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Substance Name: alpha-Amanitin, 1-L-aspartic acid-4-(2-mercapto-6-methoxy-L-tryptophan)-, de-S-oxide
RN: 101692-39-1
InChIKey: QBAPQGBNFWTPBX-UHFFFAOYSA-N

Molecular Formula

  • C40-H55-N9-O14-S

Molecular Weight

  • 917.9895
 
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Names and Synonyms

Results Name

  • alpha-Amanitin, 1-L-aspartic acid-4-(2-mercapto-6-methoxy-L-tryptophan)-, de-S-oxide

Synonym

  • alpha-Amanitin, 1-L-aspartic acid-4-(2-mercapto-6-methoxy-L-tryptophan)-, de-S-oxide

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-21-(2,3-dihydroxy-1-methylpropyl)-2-hydroxy-14-methoxy-5,8,20,23,24,27,30,33-octaoxo-

Registry Numbers

CAS Registry Number

  • 101692-39-1

System Generated Number

  • 0101692391

Structure Descriptors

InChI

1S/C40H55N9O14S/c1-5-17(2)32-37(60)42-12-29(53)43-26-16-64-39-22(21-7-6-20(63-4)9-23(21)46-39)10-24(34(57)41-13-30(54)47-32)44-38(61)33(18(3)28(52)15-50)48-36(59)27-8-19(51)14-49(27)40(62)25(11-31(55)56)45-35(26)58/h6-7,9,17-19,24-28,32-33,46,50-52H,5,8,10-16H2,1-4H3,(H,41,57)(H,42,60)(H,43,53)(H,44,61)(H,45,58)(H,47,54)(H,48,59)(H,55,56)

InChIKey

QBAPQGBNFWTPBX-UHFFFAOYSA-N

Smiles

CCC(C)C1C(=O)NCC(=O)NC2CSc3c(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)C(CO)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 500ug/kg (0.5mg/kg)   CRC Critical Reviews in Biochemistry. Vol. 5, Pg. 185, 1978.