Chem
J-GLOBAL ID：200907059299925948   Nikkaji number：J2.771.191J

6-Ketoxycyclohex-1-ene-1-carboxyl-CoA

6-ケト-1-シクロヘキセン-1-カルボキシル-CoA
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： C28H42N7O18P3S
Molecular formula furigana： C28-H42-N7-O18-P3-S
Molecular weight： 889.660
InChI： InChI=1S/C28H42N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h5,13-14,17,20-22,26,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22?,26-/m1/s1
InChI key： QFOMSXVUILWRSA-VBDPZXIHSA-N
SMILES： CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1=O
Systematic name  (3)：
  • アデノシン3′-りん酸5′-[二りん酸P2-[2,2-ジメチル-3-ヒドロキシ-3-[[2-[[2-(6-オキソ-1-シクロヘキセニルカルボニルチオ)エチル]アミノカルボニル]エチル]アミノカルボニル]プロピル]]
  • {[(2R,3S,4R,5R)-5-(6-アミノ-9H-プリン-9-イル)-4-ヒドロキシ-2-({[ヒドロキシ({[ヒドロキシ({3-ヒドロキシ-2,2-ジメチル-3-[(2-{[2-(6-オキソシクロヘキサ-1-エン-1-カルボニルスルファニル)エチル]カルバモイル}エチル)カルバモイル]プロポキシ})ホスホリル]オキシ})ホスホリル]オキシ}メチル)オキソラン-3-イル]オキシ}ホスホン酸
  • {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(6-oxocyclohex-1-ene-1-carbonylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Other name (3)：
  • 6-Ketoxycyclohex-1-ene-1-carboxyl-CoA
  • 6-ケト-1-シクロヘキセン-1-カルボキシル-CoA
  • Adenosine 3′-phosphoric acid 5′-[diphosphoric acid P2-[2,2-dimethyl-3-hydroxy-3-[[2-[[2-(6-oxo-1-cyclohexenylcarbonylthio)ethyl]aminocarbonyl]ethyl]aminocarbonyl]propyl]] ester
KEGG COMPOUND： C09821
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