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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name trans-2-dodecenedioyl-CoA(5−)
ChEBI ID CHEBI:76340
ChEBI ASCII Name trans-2-dodecenedioyl-CoA(5-)
Definition An 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.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter laimo
Supplier Information No supplier information found for this compound.
Download Molfile XML SDF
Formula C33H49N7O19P3S
Net Charge -5
Average Mass 972.76400
Monoisotopic Mass 972.20442
InChI InChI=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
InChIKey HDHLFIYFSWIQDJ-PZNLSDOMSA-I
SMILES CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCCCCCCCC([O-])=O
ChEBI Ontology
Outgoing 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 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}
Synonyms Sources
(2E)-dodecenedioyl-CoA UniProt
trans-2-dodecenedioyl-coenzyme A(5−) SUBMITTER
Last Modified
26 January 2014