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Substance Name: alpha-Amanitin, 4-(2-mercapto-6-(phenylmethoxy)-L-tryptophan)-
RN: 79513-26-1
InChIKey: IOPWWCKOAGPNGG-UHFFFAOYSA-N

Molecular Formula

  • C46-H60-N10-O14-S

Molecular Weight

  • 1009.1
 
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Names and Synonyms

  • alpha-Amanitin, 4-(2-mercapto-6-(phenylmethoxy)-L-tryptophan)-

Registry Numbers

CAS Registry Number

  • 79513-26-1

System Generated Number

  • 0079513261

Structure Descriptors

InChI

1S/C46H60N10O14S/c1-4-22(2)38-43(66)49-16-36(61)50-32-21-71(69)45-28(27-11-10-26(13-29(27)53-45)70-20-24-8-6-5-7-9-24)14-30(40(63)48-17-37(62)54-38)51-44(67)39(23(3)34(59)19-57)55-42(65)33-12-25(58)18-56(33)46(68)31(15-35(47)60)52-41(32)64/h5-11,13,22-23,25,30-34,38-39,53,57-59H,4,12,14-21H2,1-3H3,(H2,47,60)(H,48,63)(H,49,66)(H,50,61)(H,51,67)(H,52,64)(H,54,62)(H,55,65)

InChIKey

IOPWWCKOAGPNGG-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(c3C2)ccc(OCc2ccccc2)c4)C1=O)=O)[C@@H](C)CC)=O)=O)=O)CC(N)=O