3HC

3-HYDROXYBUTANOYL-COENZYME A


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Chemical Component Summary

Name3-HYDROXYBUTANOYL-COENZYME A
Synonyms3-HYDROXYBUTYRYL-COENZYME A
IdentifiersS-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] 3-hydroxybutanethioate
FormulaC25 H42 N7 O18 P3 S
Molecular Weight853.623
TypeNON-POLYMER
Isomeric SMILESCC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)O
InChIInChI=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+/m0/s1
InChIKeyQHHKKMYHDBRONY-VKBDFPRVSA-N

Chemical Details

Formal Charge0
Atom Count96
Chiral Atom Count8
Bond Count98
Aromatic Bond Count10

Drug Info: DrugBank

DrugBank IDDB03612 
Name3-Hydroxybutyryl-Coenzyme A
Groups experimental
Synonyms3-Hydroxybutyryl-Coenzyme A
Categories
  • Adenine Nucleotides
  • Coenzymes
  • Enzymes and Coenzymes
  • Heterocyclic Compounds, Fused-Ring
  • Nucleic Acids, Nucleotides, and Nucleosides

Drug Targets

NameTarget SequencePharmacological ActionActions
Hydroxyacyl-coenzyme A dehydrogenase, mitochondrialMAFVTRQFMRSVSSSSTASASAKKIIVKHVTVIGGGLMGAGIAQVAAATG...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 9543037
ChEBI CHEBI:15453