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CHEBI:77075 - (2E)-hexadecenedioyl-CoA(5−)

ChEBI IDCHEBI:77075
ChEBI Name(2E)-hexadecenedioyl-CoA(5−)
Stars
ASCII Name(2E)-hexadecenedioyl-CoA(5-)
DefinitionAn acyl-CoA oxoanion that is the pentaanion of (2E)-hexadecenedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3.
Last Modified3 February 2014
Submitterlaimo
DownloadsMolfile
FormulaC37H57N7O19P3S
Net Charge-5
Average Mass1028.882
Monoisotopic Mass1028.26702
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)/C=C/CCCCCCCCCCCCC(=O)[O-]
InChIInChI=1S/C37H62N7O19P3S/c1-37(2,32(50)35(51)40-18-17-26(45)39-19-20-67-28(48)16-14-12-10-8-6-4-3-5-7-9-11-13-15-27(46)47)22-60-66(57,58)63-65(55,56)59-21-25-31(62-64(52,53)54)30(49)36(61-25)44-24-43-29-33(38)41-23-42-34(29)44/h14,16,23-25,30-32,36,49-50H,3-13,15,17-22H2,1-2H3,(H,39,45)(H,40,51)(H,46,47)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/p-5/b16-14+/t25-,30-,31-,32+,36-/m1/s1
InChIKeySJBSPCRLRGPAHQ-OHCWBFRRSA-I
ChEBI Ontology
Outgoing Relation(s)
(2E)-hexadecenedioyl-CoA(5−) (CHEBI:77075) is a acyl-CoA oxoanion (CHEBI:58946)
(2E)-hexadecenedioyl-CoA(5−) (CHEBI:77075) is conjugate base of (2E)-hexadecenedioyl-CoA (CHEBI:77183)
Incoming Relation(s)
(2E)-hexadecenedioyl-CoA (CHEBI:77183) is conjugate acid of (2E)-hexadecenedioyl-CoA(5−) (CHEBI:77075)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-15-carboxylatopentadec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonyms  Source
trans-2-hexadecenedioyl-CoA(5−)SUBMITTER
trans-2-C16:1-DCA-CoA(5−)SUBMITTER
(2E)-hexadecenedioyl-coenzyme A(5−)ChEBI
trans-2-hexadecenedioyl-coenzyme A(5−)ChEBI
UniProt Name  Source
(2E)-hexadecenedioyl-CoAUniProt