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CHEBI:77191 - 3-oxohexadecanedioyl-CoA

ChEBI IDCHEBI:77191
ChEBI Name3-oxohexadecanedioyl-CoA
Stars
DefinitionAn acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-oxohexadecanedioic acid.
Last Modified3 February 2014
SubmitterSteve
DownloadsMolfile
FormulaC37H62N7O20P3S
Net Charge0
Average Mass1049.921
Monoisotopic Mass1049.29832
SMILESCC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCCCC(=O)O
InChIInChI=1S/C37H62N7O20P3S/c1-37(2,32(51)35(52)40-16-15-26(46)39-17-18-68-28(49)19-24(45)13-11-9-7-5-3-4-6-8-10-12-14-27(47)48)21-61-67(58,59)64-66(56,57)60-20-25-31(63-65(53,54)55)30(50)36(62-25)44-23-43-29-33(38)41-22-42-34(29)44/h22-23,25,30-32,36,50-51H,3-21H2,1-2H3,(H,39,46)(H,40,52)(H,47,48)(H,56,57)(H,58,59)(H2,38,41,42)(H2,53,54,55)/t25-,30-,31-,32+,36-/m1/s1
InChIKeyIXGAITYGUGEYTF-CCAJQFMUSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
3-oxohexadecanedioyl-CoA (CHEBI:77191) has functional parent hexadecanedioic acid (CHEBI:73722)
3-oxohexadecanedioyl-CoA (CHEBI:77191) is a acyl-CoA (CHEBI:17984)
3-oxohexadecanedioyl-CoA (CHEBI:77191) is conjugate acid of 3-oxohexadecanedioyl-CoA(5−) (CHEBI:77081)
Incoming Relation(s)
3-oxohexadecanedioyl-CoA(5−) (CHEBI:77081) is conjugate base of 3-oxohexadecanedioyl-CoA (CHEBI:77191)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[15-carboxy-3-oxopentadecananoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
3-ketohexadecanedioyl-CoAChEBI
3-ketohexadecanedioyl-coenzyme AChEBI
3-oxohexadecanedioyl-coenzyme AChEBI