Chem
J-GLOBAL ID：200907092085485069   Nikkaji number：J2.771.190A

Benzoylsuccinyl-CoA

2-ベンゾイルスクシニル-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： C32H44N7O20P3S
Molecular formula furigana： C32-H44-N7-O20-P3-S
Molecular weight： 971.710
InChI： InChI=1S/C32H44N7O20P3S/c1-32(2,26(45)29(46)35-9-8-20(40)34-10-11-63-31(47)18(12-21(41)42)23(43)17-6-4-3-5-7-17)14-56-62(53,54)59-61(51,52)55-13-19-25(58-60(48,49)50)24(44)30(57-19)39-16-38-22-27(33)36-15-37-28(22)39/h3-7,15-16,18-19,24-26,30,44-45H,8-14H2,1-2H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t18-,19-,24-,25-,26?,30-/m1/s1
InChI key： SGNPJINSCKFITG-VMINFSJJSA-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)[C@H](CC(=O)O)C(=O)c1ccccc1
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-[[(2R)-2-ベンゾイル-4-ヒドロキシ-4-オキソブチリル]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]]
  • (3R)-3-({[2-(3-{3-[({[({[(2R,3S,4R,5R)-5-(6-アミノ-9H-プリン-9-イル)-4-ヒドロキシ-3-(ホスホノオキシ)オキソラン-2-イル]メトキシ}(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]-2-ヒドロキシ-3-メチルブタンアミド}プロパンアミド)エチル]スルファニル}カルボニル)-4-オキソ-4-フェニルブタン酸
  • (3R)-3-({[2-(3-{3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}carbonyl)-4-oxo-4-phenylbutanoic acid
Other name (4)：
  • Adenosine 3′-phosphoric acid 5′-[diphosphoric acid P2-[2,2-dimethyl-3-hydroxy-3-[[2-[[2-[[(2R)-2-benzoyl-4-hydroxy-4-oxobutyryl]thio]ethyl]aminocarbonyl]ethyl]aminocarbonyl]propyl]] ester
  • Benzoylsuccinyl-CoA
  • 2-Benzoylsuccinyl-CoA
  • 2-ベンゾイルスクシニル-CoA
KEGG COMPOUND： C09820
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