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CHEBI:77172 - 3-oxotetradecanedioyl-CoA

ChEBI IDCHEBI:77172
ChEBI Name3-oxotetradecanedioyl-CoA
Stars
DefinitionAn acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-oxotetradecanedioic acid.
Last Modified3 February 2014
SubmitterSteve
DownloadsMolfile
FormulaC35H58N7O20P3S
Net Charge0
Average Mass1021.867
Monoisotopic Mass1021.26702
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)CCCCCCCCCCC(=O)O
InChIInChI=1S/C35H58N7O20P3S/c1-35(2,30(49)33(50)38-14-13-24(44)37-15-16-66-26(47)17-22(43)11-9-7-5-3-4-6-8-10-12-25(45)46)19-59-65(56,57)62-64(54,55)58-18-23-29(61-63(51,52)53)28(48)34(60-23)42-21-41-27-31(36)39-20-40-32(27)42/h20-21,23,28-30,34,48-49H,3-19H2,1-2H3,(H,37,44)(H,38,50)(H,45,46)(H,54,55)(H,56,57)(H2,36,39,40)(H2,51,52,53)/t23-,28-,29-,30+,34-/m1/s1
InChIKeyBBFDWYFIECYVAX-XIOMLZLPSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
3-oxotetradecanedioyl-CoA (CHEBI:77172) is a acyl-CoA (CHEBI:17984)
3-oxotetradecanedioyl-CoA (CHEBI:77172) is conjugate acid of 3-oxotetradecanedioyl-CoA(5−) (CHEBI:77041)
Incoming Relation(s)
3-oxotetradecanedioyl-CoA(5−) (CHEBI:77041) is conjugate base of 3-oxotetradecanedioyl-CoA (CHEBI:77172)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[13-carboxy-3-oxotridecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
3-ketotetradecanedioyl-CoAChEBI
3-ketotetradecanedioyl-coenzyme AChEBI
3-oxotetradecanedioyl-coenzyme AChEBI