Chem
J-GLOBAL ID：200907077667373371   Nikkaji number：J1.121.279D

Dephospho-Coenzyme A

デホスホ補酵素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： C21H35N7O13P2S
Molecular formula furigana： C21-H35-N7-O13-P2-S
Molecular weight： 687.550
InChI： InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16?,20-/m1/s1
InChI key： KDTSHFARGAKYJN-DRCCLKDXSA-N
SMILES： CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCS
Systematic name  (3)：
  • アデノシン5′-二りん酸P2-[2,2-ジメチル-3-ヒドロキシ-4-オキソ-4-[[3-[(2-メルカプトエチル)アミノ]-3-オキソプロピル]アミノ]ブチル]
  • {[(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}({ヒドロキシ[3-ヒドロキシ-2,2-ジメチル-3-({2-[(2-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)ホスフィン酸
  • {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({hydroxy[3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphinic acid
Other name (3)：
  • Adenosine 5′-diphosphoric acid P2-[2,2-dimethyl-3-hydroxy-4-oxo-4-[[3-[(2-mercaptoethyl)amino]-3-oxopropyl]amino]butyl] ester
  • Dephospho-Coenzyme A
  • デホスホ補酵素A
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