Chem
J-GLOBAL ID：200907053056261598   Nikkaji number：J732.534G

Amanullin

アマヌリン
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： C37H51N9O11S
Molecular formula furigana： C37-H51-N9-O11-S
Molecular weight： 829.930
InChI： InChI=1S/C37H51N9O11S/c1-5-16(3)29-34(54)39-13-28(50)40-25-15-58(57)36-21(20-8-7-18(47)9-22(20)43-36)11-23(31(51)44-29)41-35(55)30(17(4)6-2)45-33(53)26-10-19(48)14-46(26)37(56)24(12-27(38)49)42-32(25)52/h7-9,16-17,19,23-26,29-30,43,47-48H,5-6,10-15H2,1-4H3,(H2,38,49)(H,39,54)(H,40,50)(H,41,55)(H,42,52)(H,44,51)(H,45,53)/t16?,17-,19+,23-,24-,25-,26-,29-,30?,58?/m0/s1
InChI key： CEFMAVIBDWMHTP-BMKSZVMTSA-N
SMILES： CCC(C)[C@@H]1NC(=O)[C@@H]2Cc3c([nH]c4cc(O)ccc34)S(=O)C[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(=O)N)C(=O)N1C[C@H](O)C[C@H]1C(=O)NC([C@@H](C)CC)C(=O)N2
Systematic name  (3)：
  • シクロ[L-Asn-L-t4Hyp-L-Ile-6-ヒドロキシ-L-Trp2(1)-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-[(2S)-ブタン-2-イル]-8,22-ジヒドロキシ-2,5,11,14,27,30,33,36-オクタオキソ-27λ4-チア-3,6,12,15,25,29,32,35-オクタアザペンタシクロ[14.12.8.06,10.018,26.019,24]ヘキサトリアコンタ-18(26),19,21,23-テトラエン-4-イル]アセトアミド
  • 2-[(1R,4S,8R,10S,13S,16S,34S)-34-(butan-2-yl)-13-[(2S)-butan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36-octaoxo-27λ4-thia-3,6,12,15,25,29,32,35-octaazapentacyclo[14.12.8.06,10.018,26.019,24]hexatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide
Other name (3)：
  • アマヌリン
  • Amanullin
  • Cyclo[L-Asn-L-t4Hyp-L-Ile-6-hydroxy-L-Trp2(1)-3-methyl-L-Nva-Gly-3-oxomercapto(1)-L-Ala-]
CAS registry number： 21803-57-6
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