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Substance Name: alpha-Amanitin, 4-(2-mercapto-6-methoxy-L-tryptophan)-, S-oxide
RN: 55325-99-0
InChIKey: GBHLBBPUSBXKSA-AGOVMNPFSA-N

Molecular Formula

  • C40-H56-N10-O15-S

Molecular Weight

  • 949.0034
 
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Names and Synonyms

Synonym

  • 4-(2-Mercapto-6-methoxy-L-tryptophan)-alpha-amanitin S-oxide

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 55325-99-0

System Generated Number

  • 0055325990

Structure Descriptors

InChI

1S/C40H56N10O15S/c1-5-17(2)32-37(60)43-12-30(55)44-26-16-66(63,64)39-22(21-7-6-20(65-4)9-23(21)47-39)10-24(34(57)42-13-31(56)48-32)45-38(61)33(18(3)28(53)15-51)49-36(59)27-8-19(52)14-50(27)40(62)25(11-29(41)54)46-35(26)58/h6-7,9,17-19,24-28,32-33,47,51-53H,5,8,10-16H2,1-4H3,(H2,41,54)(H,42,57)(H,43,60)(H,44,55)(H,45,61)(H,46,58)(H,48,56)(H,49,59)/t17-,18-,19+,24-,25-,26-,27-,28-,32-,33-/m0/s1

InChIKey

GBHLBBPUSBXKSA-AGOVMNPFSA-N

Smiles

CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H]2CS(=O)(=O)c3c(c4ccc(cc4[nH]3)OC)C[C@@H](C(=O)NCC(=O)N1)NC(=O)[C@@H](NC(=O)[C@@H]5C[C@H](CN5C(=O)[C@@H](NC2=O)CC(=O)N)O)[C@@H](C)[C@H](CO)O