Chem
J-GLOBAL ID:200907041826793595   Nikkaji number:J2.754.726E

3-Hydroxybutanoyl-CoA

3-ヒドロキシブタノイル-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: C25H42N7O18P3S
Molecular formula furigana: C25-H42-N7-O18-P3-S
Molecular weight: 853.620
InChI: InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13?,14-,18-,19-,20?,24-/m1/s1
InChI key: QHHKKMYHDBRONY-LRJFFYKASA-N
SMILES: CC(O)CC(=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  (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-(3-ヒドロキシブタノイルチオ)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)-4-ヒドロキシ-2-({[ヒドロキシ({[ヒドロキシ(3-ヒドロキシ-3-{[2-({2-[(3-ヒドロキシブタノイル)スルファニル]エチル}カルバモイル)エチル]カルバモイル}-2,2-ジメチルプロポキシ)ホスホリル]オキシ})ホスホリル]オキシ}メチル)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)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxybutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Other name (3):
  • Adenosine 3′-phosphoric acid 5′-[diphosphoric acid P2-[2,2-dimethyl-3-hydroxy-3-[[2-[[2-(3-hydroxybutanoylthio)ethyl]aminocarbonyl]ethyl]aminocarbonyl]propyl]] ester
  • 3-Hydroxybutanoyl-CoA
  • 3-ヒドロキシブタノイル-CoA
KEGG COMPOUND: C05116
Thsaurus map:

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