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CHEBI:76340 - trans-2-dodecenedioyl-CoA(5−)

ChEBI IDCHEBI:76340
ChEBI Nametrans-2-dodecenedioyl-CoA(5−)
Stars
ASCII Nametrans-2-dodecenedioyl-CoA(5-)
DefinitionAn acyl-CoA oxoanion that is the pentaanion of trans-2-dodecenedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3.
Last Modified26 January 2014
Submitterlaimo
DownloadsMolfile
FormulaC33H49N7O19P3S
Net Charge-5
Average Mass972.774
Monoisotopic Mass972.20442
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)/p-5/b12-10+/t21-,26-,27-,28+,32-/m1/s1
InChIKeyHDHLFIYFSWIQDJ-PZNLSDOMSA-I
ChEBI Ontology
Outgoing Relation(s)
trans-2-dodecenedioyl-CoA(5−) (CHEBI:76340) is a acyl-CoA oxoanion (CHEBI:58946)
trans-2-dodecenedioyl-CoA(5−) (CHEBI:76340) is conjugate base of trans-2-dodecenedioyl-CoA (CHEBI:76427)
Incoming Relation(s)
trans-2-dodecenedioyl-CoA (CHEBI:76427) is conjugate acid of trans-2-dodecenedioyl-CoA(5−) (CHEBI:76340)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-11-carboxylatoundec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonym  Source
trans-2-dodecenedioyl-coenzyme A(5−)SUBMITTER
UniProt Name  Source
(2E)-dodecenedioyl-CoAUniProt