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CHEBI:76427 - trans-2-dodecenedioyl-CoA

ChEBI IDCHEBI:76427
ChEBI Nametrans-2-dodecenedioyl-CoA
Stars
ASCII Nametrans-2-dodecenedioyl-CoA
DefinitionAn acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of trans-2-dodecenedioic acid.
Last Modified26 November 2013
SubmitterSteve
DownloadsMolfile
FormulaC33H54N7O19P3S
Net Charge0
Average Mass977.814
Monoisotopic Mass977.24080
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)/C=C/CCCCCCCCC(=O)O
InChIInChI=1S/C33H54N7O19P3S/c1-33(2,28(46)31(47)36-14-13-22(41)35-15-16-63-24(44)12-10-8-6-4-3-5-7-9-11-23(42)43)18-56-62(53,54)59-61(51,52)55-17-21-27(58-60(48,49)50)26(45)32(57-21)40-20-39-25-29(34)37-19-38-30(25)40/h10,12,19-21,26-28,32,45-46H,3-9,11,13-18H2,1-2H3,(H,35,41)(H,36,47)(H,42,43)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/b12-10+/t21-,26-,27-,28+,32-/m1/s1
InChIKeyHDHLFIYFSWIQDJ-PZNLSDOMSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
trans-2-dodecenedioyl-CoA (CHEBI:76427) has functional parent traumatic acid (CHEBI:545687)
trans-2-dodecenedioyl-CoA (CHEBI:76427) is a acyl-CoA (CHEBI:17984)
trans-2-dodecenedioyl-CoA (CHEBI:76427) is conjugate acid of trans-2-dodecenedioyl-CoA(5−) (CHEBI:76340)
Incoming Relation(s)
trans-2-dodecenedioyl-CoA(5−) (CHEBI:76340) is conjugate base of trans-2-dodecenedioyl-CoA (CHEBI:76427)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-11-carboxyundec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
(E)-2-dodecenedioyl-CoAChEBI
trans-2-dodecenedioyl-coenzyme AChEBI
(E)-2-dodecenedioyl-coenzyme AChEBI