Chem
J-GLOBAL ID：200907048874497137   Nikkaji number：J732.535E

Amanullic acid

アマヌリン酸
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： C39H53N9O13S
Molecular formula furigana： C39-H53-N9-O13-S
Molecular weight： 887.960
InChI： InChI=1S/C39H53N9O13S/c1-5-17(3)31-36(58)41-13-28(51)42-26-16-62(61)38-22(21-8-7-19(49)9-23(21)45-38)11-24(33(55)40-14-29(52)46-31)43-37(59)32(18(4)6-2)47-35(57)27-10-20(50)15-48(27)39(60)25(12-30(53)54)44-34(26)56/h7-9,17-18,20,24-27,31-32,45,49-50H,5-6,10-16H2,1-4H3,(H,40,55)(H,41,58)(H,42,51)(H,43,59)(H,44,56)(H,46,52)(H,47,57)(H,53,54)/t17?,18-,20+,24-,25-,26-,27-,31-,32?,62?/m0/s1
InChI key： HFENEIQMWRYNGK-JNDZQSHQSA-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)NC([C@@H](C)CC)C(=O)N2
Systematic name  (3)：
  • シクロ[L-Asp-L-t4Hyp-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)-13-[(2S)-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-[(2S)-butan-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)：
  • アマヌリン酸
  • Amanullic acid
  • Cyclo[L-Asp-L-t4Hyp-L-Ile-6-hydroxy-L-Trp2(1)-Gly-3-methyl-L-Nva-Gly-3-oxomercapto(1)-L-Ala-]
CAS registry number： 54532-45-5
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