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Substance Name: alpha-Amanitin, 4-(2-mercapto-6-(2-propen-1-yloxy)-L-tryptophan)-
RN: 79513-25-0
InChIKey: ABKBSIGPLNNLKG-UHFFFAOYSA-N

Molecular Formula

  • C42-H58-N10-O14-S

Molecular Weight

  • 959.042
 
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Names and Synonyms

  • alpha-Amanitin, 4-(2-mercapto-6-(2-propen-1-yloxy)-L-tryptophan)-

Registry Numbers

CAS Registry Number

  • 79513-25-0

System Generated Number

  • 0079513250

Structure Descriptors

InChI

1S/C42H58N10O14S/c1-5-9-66-22-7-8-23-24-12-26-36(59)44-15-33(58)50-34(19(3)6-2)39(62)45-14-32(57)46-28(18-67(65)41(24)49-25(23)11-22)37(60)48-27(13-31(43)56)42(64)52-16-21(54)10-29(52)38(61)51-35(40(63)47-26)20(4)30(55)17-53/h5,7-8,11,19-21,26-30,34-35,49,53-55H,1,6,9-10,12-18H2,2-4H3,(H2,43,56)(H,44,59)(H,45,62)(H,46,57)(H,47,63)(H,48,60)(H,50,58)(H,51,61)

InChIKey

ABKBSIGPLNNLKG-UHFFFAOYSA-N

Smiles

c1c(cc2[nH]c3c(c2c1)C[C@@H]1NC([C@@H]([C@@H](C)[C@@H](CO)O)NC([C@@H]2N(C([C@@H](CC(=O)N)NC([C@@H](C[S@@]3=O)NC(CNC(=O)[C@@H](NC(CNC1=O)=O)[C@@H](C)CC)=O)=O)=O)C[C@@H](C2)O)=O)=O)OCC=C