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CHEBI:58543 - cis-dodec-3-enoyl-CoA(4−)

Default Structure
ChEBI IDCHEBI:58543
ChEBI Namecis-dodec-3-enoyl-CoA(4−)
Stars
ASCII Namecis-dodec-3-enoyl-CoA(4-)
DefinitionAn acyl-CoA(4−) species arising from deprotonation of the phosphate and diphosphate OH groups of cis-dodec-3-enoyl-CoA; major species at pH 7.3.
Last Modified13 August 2014
DownloadsMolfile
FormulaC33H52N7O17P3S
Net Charge-4
Average Mass943.800
Monoisotopic Mass943.23752
SMILESCCCCCCCC/C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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-]
InChIInChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h11-12,20-22,26-28,32,43-44H,4-10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/b12-11-/t22-,26-,27-,28+,32-/m1/s1
InChIKeyXEMIVMKTVGRFTD-REDSNERGSA-J
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Roles Classification
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
cis-dodec-3-enoyl-CoA(4−) (CHEBI:58543) has role human metabolite (CHEBI:77746)
cis-dodec-3-enoyl-CoA(4−) (CHEBI:58543) is a monounsaturated fatty acyl-CoA(4−) (CHEBI:77331)
cis-dodec-3-enoyl-CoA(4−) (CHEBI:58543) is conjugate base of cis-dodec-3-enoyl-CoA (CHEBI:27989)
Incoming Relation(s)
cis-dodec-3-enoyl-CoA (CHEBI:27989) is conjugate acid of cis-dodec-3-enoyl-CoA(4−) (CHEBI:58543)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3Z)-dodec-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
UniProt Name  Source
(3Z)-dodecenoyl-CoAUniProt