Chem
J-GLOBAL ID：200907044253402293   Nikkaji number：J808.602H

Crotonyl-CoA

クロトニル-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： C25H40N7O17P3S
Molecular formula furigana： C25-H40-N7-O17-P3-S
Molecular weight： 835.610
InChI： InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/b5-4+/t14-,18-,19-,20?,24-/m1/s1
InChI key： KFWWCMJSYSSPSK-BOGFJHSMSA-N
SMILES： C/C=C/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(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
Systematic name  (4)：
  • 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-(クロトノイルチオ)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]]
  • 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-[(E)-2-ブテノイルチオ]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)-2-{[({[(3-{[2-({2-[(2E)-ブタ-2-エノイルスルファニル]エチル}カルバモイル)エチル]カルバモイル}-3-ヒドロキシ-2,2-ジメチルプロポキシ)(ヒドロキシ)ホスホリル]オキシ}(ヒドロキシ)ホスホリル)オキシ]メチル}-4-ヒドロキシオキソラン-3-イル]オキシ}ホスホン酸
  • {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(3-{[2-({2-[(2E)-but-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
Other name (8)：
  • クロトノイルCoA
  • Crotonoyl CoA
  • Adenosine 3′-phosphoric acid 5′-[diphosphoric acid P2-[2,2-dimethyl-3-hydroxy-3-[[2-[[2-(crotonoylthio)ethyl]aminocarbonyl]ethyl]aminocarbonyl]propyl]] ester
  • Adenosine 3′-phosphoric acid 5′-[diphosphoric acid P2-[2,2-dimethyl-3-hydroxy-3-[[2-[[2-[(E)-2-butenoylthio]ethyl]aminocarbonyl]ethyl]aminocarbonyl]propyl]] ester
  • Crotonoyl-CoA
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CAS registry number： 102680-35-3
KEGG COMPOUND： C00877
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