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Substance Name: alpha-Amanitin, 4-(6-((6-((2-((3-carboxy-1-oxopropyl)amino)ethyl)amino)-6-oxohexyl)oxy)-2-mercapto-L-tryptophan)-
RN: 79513-32-9
InChIKey: PQOAVBITPOJDMU-UHFFFAOYSA-N

Molecular Formula

  • C51-H74-N12-O18-S

Molecular Weight

  • 1175.28
 
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Names and Synonyms

  • alpha-Amanitin, 4-(6-((6-((2-((3-carboxy-1-oxopropyl)amino)ethyl)amino)-6-oxohexyl)oxy)-2-mercapto-L-tryptophan)-

Registry Numbers

CAS Registry Number

  • 79513-32-9

System Generated Number

  • 0079513329

Structure Descriptors

InChI

1S/C51H74N12O18S/c1-4-25(2)43-48(77)56-20-40(70)57-34-24-82(80)50-30(29-10-9-28(17-31(29)60-50)81-15-7-5-6-8-38(68)53-13-14-54-39(69)11-12-42(72)73)18-32(45(74)55-21-41(71)61-43)58-49(78)44(26(3)36(66)23-64)62-47(76)35-16-27(65)22-63(35)51(79)33(19-37(52)67)59-46(34)75/h9-10,17,25-27,32-36,43-44,60,64-66H,4-8,11-16,18-24H2,1-3H3,(H2,52,67)(H,53,68)(H,54,69)(H,55,74)(H,56,77)(H,57,70)(H,58,78)(H,59,75)(H,61,71)(H,62,76)(H,72,73)

InChIKey

PQOAVBITPOJDMU-UHFFFAOYSA-N

Smiles

c1cc2c([nH]c3c2C[C@@H]2NC([C@@H]([C@@H](C)[C@@H](CO)O)NC(=O)[C@@H]4C[C@@H](CN4C(=O)[C@@H](CC(=O)N)NC(=O)[C@@H](C[S@@]3=O)NC(CNC(=O)[C@@H]([C@@H](C)CC)NC(=O)CNC2=O)=O)O)=O)cc1OCCCCCC(NCCNC(=O)CCC(O)=O)=O