Chem
J-GLOBAL ID：200907016519519775   Nikkaji number：J372.919B

ε-Amanitin

ε-アマニチン
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C39H53N9O14S
Molecular formula furigana： C39-H53-N9-O14-S
Molecular weight： 903.960
InChI： InChI=1S/C39H53N9O14S/c1-5-16(2)31-36(59)41-12-28(52)42-26-15-63(62)38-22(21-7-6-19(50)8-23(21)45-38)10-24(33(56)40-13-29(53)46-31)43-37(60)32(17(3)18(4)49)47-35(58)27-9-20(51)14-48(27)39(61)25(11-30(54)55)44-34(26)57/h6-8,16-18,20,24-27,31-32,45,49-51H,5,9-15H2,1-4H3,(H,40,56)(H,41,59)(H,42,52)(H,43,60)(H,44,57)(H,46,53)(H,47,58)(H,54,55)/t16?,17-,18-,20+,24-,25-,26-,27-,31-,32-,63?/m0/s1
InChI key： OFILNAORONITPV-IJKSETAQSA-N
SMILES： CCC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4cc(O)ccc34)S(=O)C[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H]([C@@H](C)[C@H](C)O)C(=O)N2
Systematic name  (3)：
  • シクロ[L-Asp-L-t4Hyp-[(4S)-4-ヒドロキシ-L-Ile-]-6-ヒドロキシ-L-Trp2(1)-Gly-3-メチル-L-Nva-Gly-3-オキソメルカプト(1)-L-Ala-]
  • 2-[(1R,4S,8R,10S,13S,16S,34S)-34-(ブタン-2-イル)-8,22-ジヒドロキシ-13-[(2R,3S)-3-ヒドロキシブタン-2-イル]-2,5,11,14,27,30,33,36,39-ノナオキソ-27λ4-チア-3,6,12,15,25,29,32,35,38-ノナアザペンタシクロ[14.12.11.06,10.018,26.019,24]ノナトリアコンタ-18(26),19,21,23-テトラエン-4-イル]酢酸
  • 2-[(1R,4S,8R,10S,13S,16S,34S)-34-(butan-2-yl)-8,22-dihydroxy-13-[(2R,3S)-3-hydroxybutan-2-yl]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid
Other name (3)：
  • ε-アマニチン
  • ε-Amanitin
  • Cyclo[L-Asp-L-t4Hyp-[(4S)-4-hydroxy-L-Ile-]-6-hydroxy-L-Trp2(1)-Gly-3-methyl-L-Nva-Gly-3-oxomercapto(1)-L-Ala-]
CAS registry number： 21705-02-2
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