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Substance Name: alpha-Amanitin, 4-(6-((5-carboxypentyl)oxy)-2-mercapto-L-tryptophan)-
RN: 79513-29-4
InChIKey: SXZMKSPNAQADIQ-UHFFFAOYSA-N

Molecular Formula

  • C45-H64-N10-O16-S

Molecular Weight

  • 1033.12
 
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Names and Synonyms

  • alpha-Amanitin, 4-(6-((5-carboxypentyl)oxy)-2-mercapto-L-tryptophan)-

Registry Numbers

CAS Registry Number

  • 79513-29-4

System Generated Number

  • 0079513294

Structure Descriptors

InChI

1S/C45H64N10O16S/c1-4-21(2)37-42(67)48-16-34(60)49-30-20-72(70)44-26(25-10-9-24(13-27(25)52-44)71-11-7-5-6-8-36(62)63)14-28(39(64)47-17-35(61)53-37)50-43(68)38(22(3)32(58)19-56)54-41(66)31-12-23(57)18-55(31)45(69)29(15-33(46)59)51-40(30)65/h9-10,13,21-23,28-32,37-38,52,56-58H,4-8,11-12,14-20H2,1-3H3,(H2,46,59)(H,47,64)(H,48,67)(H,49,60)(H,50,68)(H,51,65)(H,53,61)(H,54,66)(H,62,63)

InChIKey

SXZMKSPNAQADIQ-UHFFFAOYSA-N

Smiles

N1[C@@H](C(N2C[C@@H](O)C[C@@H]2C(N[C@@H]([C@@H](C)[C@@H](CO)O)C(=O)N[C@@H]2C(NCC(=O)N[C@@H](C(=O)NCC(N[C@@H](C[S@@](=O)c3[nH]c4c(ccc(OCCCCCC(O)=O)c4)c3C2)C1=O)=O)[C@@H](C)CC)=O)=O)=O)CC(N)=O