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J-GLOBAL ID：200907032954261319   Nikkaji number：J2.743.003A

3′′-Adenylylspectinomycin

3′′-アデニリルスペクチノマイシン
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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： C24H36N7O13P
Molecular formula furigana： C24-H36-N7-O13-P
Molecular weight： 661.562
InChI： InChI=1S/C24H36N7O13P/c1-8-4-10(32)24(36)23(40-8)42-19-17(43-24)11(26-2)15(34)12(27-3)18(19)44-45(37,38)39-5-9-14(33)16(35)22(41-9)31-7-30-13-20(25)28-6-29-21(13)31/h6-9,11-12,14-19,22-23,26-27,33-36H,4-5H2,1-3H3,(H,37,38)(H2,25,28,29)/t8-,9-,11+,12-,14-,15-,16-,17-,18+,19+,22-,23+,24+/m1/s1
InChI key： YWELMMKQVLJFMW-QEYXCPIGSA-N
SMILES： CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Systematic name  (3)：
  • (2R,5aβ,9aα,10aβ)-9α-(5′-アデニリルオキシ)デカヒドロ-4aβ,7β-ジヒドロキシ-2α-メチル-6β,8β-ビス(メチルアミノ)-4H-ピラノ[2,3-b][1,4]ベンゾジオキシン-4-オン
  • {[(2R,3S,4R,5R)-5-(6-アミノ-9H-プリン-9-イル)-3,4-ジヒドロキシオキソラン-2-イル]メトキシ}({[(1S,3S,5R,8R,10R,11S,12R,13R,14S)-8,12-ジヒドロキシ-5-メチル-11,13-ビス(メチルアミノ)-7-オキソ-2,4,9-トリオキサトリシクロ[8.4.0.03,8]テトラデカン-14-イル]オキシ})ホスフィン酸
  • {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(1S,3S,5R,8R,10R,11S,12R,13R,14S)-8,12-dihydroxy-5-methyl-11,13-bis(methylamino)-7-oxo-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-14-yl]oxy})phosphinic acid
Other name (3)：
  • (2R,5aβ,9aα,10aβ)-9α-(5′-Adenylyloxy)decahydro-4aβ,7β-dihydroxy-2α-methyl-6β,8β-bis(methylamino)-4H-pyrano[2,3-b][1,4]benzodioxin-4-one
  • 3′′-Adenylylspectinomycin
  • 3′′-アデニリルスペクチノマイシン
KEGG COMPOUND： C03580
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