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CHEBI:85404 - 3-dehydrocarnityl CoA(3−)

ChEBI IDCHEBI:85404
ChEBI Name3-dehydrocarnityl CoA(3−)
Stars
ASCII Name3-dehydrocarnityl CoA(3-)
DefinitionA triply charged acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-dehydrocarnityl CoA; major species at pH 7.3.
Last Modified28 May 2015
SubmitterEugeni Belda
DownloadsMolfile
FormulaC28H44N8O18P3S
Net Charge-3
Average Mass905.687
Monoisotopic Mass905.17236
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)C[N+](C)(C)C
InChIInChI=1S/C28H47N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-15,17,21-23,27,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/p-3/t17-,21-,22-,23+,27-/m1/s1
InChIKeyQNOIWONXQXNHSB-SVHODSNWSA-K
Species of MetaboliteComponentSourceComments
Pseudomonas aeruginosa (ncbitaxon:287) - PubMed (19406895)
Roles Classification
Biological Role:
bacterial metabolite  Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
ChEBI Ontology
Outgoing Relation(s)
3-dehydrocarnityl CoA(3−) (CHEBI:85404) has role bacterial metabolite (CHEBI:76969)
3-dehydrocarnityl CoA(3−) (CHEBI:85404) is a acyl-CoA oxoanion (CHEBI:58946)
3-dehydrocarnityl CoA(3−) (CHEBI:85404) is conjugate base of 3-dehydrocarnityl CoA (CHEBI:85886)
Incoming Relation(s)
3-dehydrocarnityl CoA (CHEBI:85886) is conjugate acid of 3-dehydrocarnityl CoA(3−) (CHEBI:85404)
UniProt Name  Source
3-dehydrocarnityl-CoAUniProt
Citations