CHEBI:20052 - 3-hydroxy-5-oxohexanoyl-CoA

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ChEBI Name 3-hydroxy-5-oxohexanoyl-CoA
ChEBI ID CHEBI:20052
Definition An oxo- and hydroxy fatty acyl-CoA whose S-acyl component is derived from 3-hydroxy-5-oxohexanoic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C27H44N7O19P3S
Net Charge 0
Average Mass 895.66132
Monoisotopic Mass 895.16255
InChI InChI=1S/C27H44N7O19P3S/c1-14(35)8-15(36)9-18(38)57-7-6-29-17(37)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-16-21(52-54(42,43)44)20(39)26(51-16)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15-16,20-22,26,36,39-40H,4-11H2,1-3H3,(H,29,37)(H,30,41)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/t15?,16-,20-,21-,22+,26-/m1/s1
InChIKey LTOOEXBCTAXFSU-SNIDVWGTSA-N
SMILES CC(=O)CC(O)CC(=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
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Source: BioModels - MODEL1507180067 See: PubMed
Roles Classification
Chemical Role(s): acyl donor
Any donor that can transfer acyl groups between molecular entities.
(via acyl-CoA )
Biological Role(s): mouse metabolite
Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 3-hydroxy-5-oxohexanoyl-CoA (CHEBI:20052) has functional parent 3-hydroxy-5-oxohexanoic acid (CHEBI:37032)
3-hydroxy-5-oxohexanoyl-CoA (CHEBI:20052) has functional parent hexanoyl-CoA (CHEBI:27540)
3-hydroxy-5-oxohexanoyl-CoA (CHEBI:20052) has role mouse metabolite (CHEBI:75771)
3-hydroxy-5-oxohexanoyl-CoA (CHEBI:20052) is a hydroxy fatty acyl-CoA (CHEBI:61902)
3-hydroxy-5-oxohexanoyl-CoA (CHEBI:20052) is a oxo-fatty acyl-CoA (CHEBI:61903)
IUPAC Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxy-5-oxohexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms Sources
3-Hydroxy-5-oxohexanoyl-CoA UM-BBD
3-hydroxy-5-oxohexanoyl-coenzyme A ChEBI
adenosine 3'-phosphoric acid 5'-[diphosphoric acid P2-[2,2-dimethyl-3-hydroxy-3-[[2-[[2-(3-hydroxy-5-oxohexanoylthio)ethyl]aminocarbonyl]ethyl]aminocarbonyl]propyl]] ester ChEBI
Manual Xrefs Databases
c0029 UM-BBD
C16273 KEGG COMPOUND
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Last Modified
27 January 2016