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Substance Name: alpha-Amanitin, 3-(4-oxovaline)-4-(2-mercapto-6-methoxy-L-tryptophan)-
RN: 28868-85-1
InChIKey: DLOANZJYILCPGB-UHFFFAOYSA-N

Molecular Formula

  • C39-H52-N10-O13-S

Molecular Weight

  • 900.9628
 
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Names and Synonyms

  • alpha-Amanitin, 3-(4-oxovaline)-4-(2-mercapto-6-methoxy-L-tryptophan)-

Registry Numbers

CAS Registry Number

  • 28868-85-1

System Generated Number

  • 0028868851

Structure Descriptors

InChI

1S/C39H52N10O13S/c1-5-17(2)31-36(58)42-12-29(53)43-26-16-63(61)38-22(21-7-6-20(62-4)9-23(21)46-38)10-24(33(55)41-13-30(54)47-31)44-37(59)32(18(3)15-50)48-35(57)27-8-19(51)14-49(27)39(60)25(11-28(40)52)45-34(26)56/h6-7,9,15,17-19,24-27,31-32,46,51H,5,8,10-14,16H2,1-4H3,(H2,40,52)(H,41,55)(H,42,58)(H,43,53)(H,44,59)(H,45,56)(H,47,54)(H,48,57)

InChIKey

DLOANZJYILCPGB-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)N)O)C(C)C=O