Chem
J-GLOBAL ID：200907071242944806   Nikkaji number：J869.523G

Thiocoralline

チオコラリン
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： C48H56N10O12S6
Molecular formula furigana： C48-H56-N10-O12-S6
Molecular weight： 1157.390
InChI： InChI=1S/C48H56N10O12S6/c1-55-31-23-75-76-24-32(46(68)58(4)34(22-72-6)48(70)74-19-29(41(63)49-17-37(55)61)53-43(65)39-35(59)15-25-11-7-9-13-27(25)51-39)56(2)38(62)18-50-42(64)30(20-73-47(69)33(21-71-5)57(3)45(31)67)54-44(66)40-36(60)16-26-12-8-10-14-28(26)52-40/h7-16,29-34,59-60H,17-24H2,1-6H3,(H,49,63)(H,50,64)(H,53,65)(H,54,66)/t29-,30-,31-,32-,33-,34-/m0/s1
InChI key： UPGGKUQISSWRJJ-CVUOCSEZSA-N
SMILES： CSC[C@@H]1N(C)C(=O)[C@@H]2CSSC[C@H](N(C)C(=O)CNC(=O)[C@H](CSC1=O)NC(=O)c1nc3ccccc3cc1O)C(=O)N(C)[C@@H](CSC)C(=O)SC[C@H](NC(=O)c1nc3ccccc3cc1O)C(=O)NCC(=O)N2C
Systematic name  (3)：
  • N-[(3-ヒドロキシ-2-キノリル)カルボニル]シクロ[L-Cys*-Gly-N-メチル-L-Cys(1)-N,S-ジメチル-L-Cys-N-[(3-ヒドロキシ-2-キノリル)カルボニル]-L-Cys*-Gly-N-メチル-L-Cys(1)-N,S-ジメチル-L-Cys-]
  • 3-ヒドロキシ-N-[(1R,7R,11S,14R,20R,24S)-20-(3-ヒドロキシキノリン-2-アミド)-2,12,15,25-テトラメチル-11,24-ビス[(メチルスルファニル)メチル]-3,6,10,13,16,19,23,26-オクタオキソ-9,22,28,29-テトラチア-2,5,12,15,18,25-ヘキサアザビシクロ[12.12.4]トリアコンタン-7-イル]キノリン-2-カルボキサミド
  • 3-hydroxy-N-[(1R,7R,11S,14R,20R,24S)-20-(3-hydroxyquinoline-2-amido)-2,12,15,25-tetramethyl-11,24-bis[(methylsulfanyl)methyl]-3,6,10,13,16,19,23,26-octaoxo-9,22,28,29-tetrathia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triacontan-7-yl]quinoline-2-carboxamide
Other name (6)：
  • チオコラリン
  • Thiocoralline
  • N-[(3-Hydroxy-2-quinolyl)carbonyl]cyclo[L-Cys*-Gly-N-methyl-L-Cys(1)-N,S-dimethyl-L-Cys-N-[(3-hydroxy-2-quinolyl)carbonyl]-L-Cys*-Gly-N-methyl-L-Cys(1)-N,S-dimethyl-L-Cys-]
  • Thiocoraline
  • チオコラリンA
Show all
CAS registry number： 173046-02-1
KEGG COMPOUND： C15727
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