Chem
J-GLOBAL ID：200907042237596301   Nikkaji number：J372.917F

β-Amanitin

β-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： C39H53N9O15S
Molecular formula furigana： C39-H53-N9-O15-S
Molecular weight： 919.960
InChI： InChI=1S/C39H53N9O15S/c1-4-16(2)31-36(60)41-11-28(53)42-25-15-64(63)38-21(20-6-5-18(50)7-22(20)45-38)9-23(33(57)40-12-29(54)46-31)43-37(61)32(17(3)27(52)14-49)47-35(59)26-8-19(51)13-48(26)39(62)24(10-30(55)56)44-34(25)58/h5-7,16-17,19,23-27,31-32,45,49-52H,4,8-15H2,1-3H3,(H,40,57)(H,41,60)(H,42,53)(H,43,61)(H,44,58)(H,46,54)(H,47,59)(H,55,56)/t16?,17-,19+,23-,24-,25-,26-,27-,31-,32-,64?/m0/s1
InChI key： IEQCUEXVAPAFMQ-SUWQRILGSA-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](O)CO)C(=O)N2
Systematic name  (3)：
  • シクロ[L-Asp-L-t4Hyp-[(3R,4R)-4,5-ジヒドロキシ-3-メチル-L-Nva-]-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)-13-[(2R,3R)-3,4-ジヒドロキシブタン-2-イル]-8,22-ジヒドロキシ-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)-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-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)：
  • β-アマニチン
  • β-Amanitin
  • Cyclo[L-Asp-L-t4Hyp-[(3R,4R)-4,5-dihydroxy-3-methyl-L-Nva-]-6-hydroxy-L-Trp2(1)-Gly-3-methyl-L-Nva-Gly-3-oxomercapto(1)-L-Ala-]
CAS registry number： 21150-22-1
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