Chem
J-GLOBAL ID：200907058643367880   Nikkaji number：J921.435F

(S)-Methylmalonyl-CoA

(S)-メチルマロニル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： C25H40N7O19P3S
Molecular formula furigana： C25-H40-N7-O19-P3-S
Molecular weight： 867.610
InChI： InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13+,16+,17+,18-,22+/m0/s1
InChI key： MZFOKIKEPGUZEN-IBNUZSNCSA-N
SMILES： C[C@@H](C(=O)O)C(=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  (5)：
  • アデノシン3′-りん酸5′-[二りん酸P2-[(R)-2,2-ジメチル-3-ヒドロキシ-3-[[2-[[2-[[(S)-3-ヒドロキシ-1,3-ジオキソ-2-メチルプロピル]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5′-[二りん酸β-[(R)-4-[[2-[[2-[[(S)-2-カルボキシプロパノイル]チオ]エチル]カルバモイル]エチル]アミノ]-4-オキソ-3-ヒドロキシ-2,2-ジメチルブチル]]3′-りん酸
  • アデノシン5′-[二りん酸β-[(R)-4-[[2-[[2-[[(S)-2-カルボキシプロピオニル]チオ]エチル]カルバモイル]エチル]アミノ]-4-オキソ-3-ヒドロキシ-2,2-ジメチルブチル]]3′-りん酸
  • (2S)-3-[(2-{3-[(2R)-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]-2-メチル-3-オキソプロパン酸
  • (2S)-3-[(2-{3-[(2R)-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]-2-methyl-3-oxopropanoic acid
Other name (5)：
  • (S)-メチルマロニルCoA
  • (S)-Methylmalonyl-CoA
  • Adenosine 3′-phosphoric acid 5′-[diphosphoric acid P2-[(R)-2,2-dimethyl-3-hydroxy-3-[[2-[[2-[[(S)-3-hydroxy-1,3-dioxo-2-methylpropyl]thio]ethyl]aminocarbonyl]ethyl]aminocarbonyl]propyl]] ester
  • Adenosine 5′-[diphosphoric acid β-[(R)-4-[[2-[[2-[[(S)-2-carboxypropanoyl]thio]ethyl]carbamoyl]ethyl]amino]-4-oxo-3-hydroxy-2,2-dimethylbutyl]]3′-phosphoric acid
  • Adenosine 5′-[diphosphoric acid β-[(R)-4-[[2-[[2-[[(S)-2-carboxypropionyl]thio]ethyl]carbamoyl]ethyl]amino]-4-oxo-3-hydroxy-2,2-dimethylbutyl]]3′-phosphoric acid
CAS registry number： 73173-91-8
KEGG COMPOUND： C00683
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