Chem
J-GLOBAL ID:200907042310649290   Nikkaji number:J757.329D

S-[(3R,7R)-3,7-Dimethyl-1,5,9-trioxo-4,8-dioxadodecan-1-yl]coenzyme A

S-[(3R,7R)-3,7-ジメチル-1,5,9-トリオキソ-4,8-ジオキサドデカン-1-イル]コエンザイムA
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: C33H54N7O21P3S
Molecular formula furigana: C33-H54-N7-O21-P3-S
Molecular weight: 1009.800
InChI: InChI=1S/C33H54N7O21P3S/c1-6-7-22(42)57-18(2)12-23(43)58-19(3)13-24(44)65-11-10-35-21(41)8-9-36-31(47)28(46)33(4,5)15-56-64(53,54)61-63(51,52)55-14-20-27(60-62(48,49)50)26(45)32(59-20)40-17-39-25-29(34)37-16-38-30(25)40/h16-20,26-28,32,45-46H,6-15H2,1-5H3,(H,35,41)(H,36,47)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/t18-,19-,20-,26-,27-,28+,32-/m1/s1
InChI key: VZHRNJAWTIDOOM-FRFBRHDJSA-N
SMILES: CCCC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](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β-[(R)-3-ヒドロキシ-2,2-ジメチル-4-[[3-[[2-[[(3R,7R)-3,7-ジメチル-1,5,9-トリオキソ-4,8-ジオキサドデカン-1-イル]チオ]エチル]アミノ]-3-オキソプロピル]アミノ]-4-オキソブチル]]
  • アデノシン3′-りん酸5′-[二りん酸P2-[(R)-3-ヒドロキシ-2,2-ジメチル-3-[[2-[[2-[[(R)-3-[[(R)-3-(ブチリルオキシ)ブチリル]オキシ]ブチリル]チオ]エチル]カルバモイル]エチル]カルバモイル]プロピル]]
  • {[(2R,3S,4R,5R)-5-(6-アミノ-9H-プリン-9-イル)-2-({[({[(3R)-3-({2-[(2-{[(3R)-3-{[(3R)-3-(ブタノイルオキシ)ブタノイル]オキシ}ブタノイル]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-({[({[(3R)-3-({2-[(2-{[(3R)-3-{[(3R)-3-(butanoyloxy)butanoyl]oxy}butanoyl]sulfanyl}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 (4):
  • S-[(3R,7R)-3,7-Dimethyl-1,5,9-trioxo-4,8-dioxadodecan-1-yl]coenzyme A
  • S-[(3R,7R)-3,7-ジメチル-1,5,9-トリオキソ-4,8-ジオキサドデカン-1-イル]コエンザイムA
  • Adenosine 3′-phosphoric acid 5′-[diphosphoric acid β-[(R)-3-hydroxy-2,2-dimethyl-4-[[3-[[2-[[(3R,7R)-3,7-dimethyl-1,5,9-trioxo-4,8-dioxadodecane-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]-4-oxobutyl]] ester
  • Adenosine 3′-phosphoric acid 5′-[diphosphoric acid P2-[(R)-3-hydroxy-2,2-dimethyl-3-[[2-[[2-[[(R)-3-[[(R)-3-(butyryloxy)butyryl]oxy]butyryl]thio]ethyl]carbamoyl]ethyl]carbamoyl]propyl]] ester
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