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CHEBI:57349 - 3-oxopalmitoyl-CoA(4−)

ChEBI IDCHEBI:57349
ChEBI Name3-oxopalmitoyl-CoA(4−)
Stars
ASCII Name3-oxopalmitoyl-CoA(4-)
DefinitionAn acyl-CoA(4−) arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxopalmitoyl-CoA.
Last Modified4 July 2017
DownloadsMolfile
FormulaC37H60N7O18P3S
Net Charge-4
Average Mass1015.907
Monoisotopic Mass1015.29503
SMILESCCCCCCCCCCCCCC(=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](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
InChIInChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-4/t26-,30-,31-,32+,36-/m1/s1
InChIKeyNQMPLXPCRJOSHL-BBECNAHFSA-J
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Saccharomyces cerevisiae (ncbitaxon:4932) - PubMed (24678285) Source: yeast.sf.net
Roles Classification
Biological Roles:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
Saccharomyces cerevisiae metabolite  Any fungal metabolite produced during a metabolic reaction in Baker's yeast (Saccharomyces cerevisiae ).
ChEBI Ontology
Outgoing Relation(s)
3-oxopalmitoyl-CoA(4−) (CHEBI:57349) has role Saccharomyces cerevisiae metabolite (CHEBI:75772)
3-oxopalmitoyl-CoA(4−) (CHEBI:57349) has role human metabolite (CHEBI:77746)
3-oxopalmitoyl-CoA(4−) (CHEBI:57349) is a 11,12-saturated fatty acyl-CoA(4−) (CHEBI:84948)
3-oxopalmitoyl-CoA(4−) (CHEBI:57349) is a long-chain 3-oxo-fatty acyl-CoA(4−) (CHEBI:136758)
3-oxopalmitoyl-CoA(4−) (CHEBI:57349) is conjugate base of 3-oxopalmitoyl-CoA (CHEBI:15491)
Incoming Relation(s)
3-oxopalmitoyl-CoA (CHEBI:15491) is conjugate acid of 3-oxopalmitoyl-CoA(4−) (CHEBI:57349)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxohexadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}
UniProt Name  Source
3-oxohexadecanoyl-CoAUniProt