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CHEBI:49179 - cis-3,4-didehydroadipoyl-CoA

Default Structure
ChEBI IDCHEBI:49179
ChEBI Namecis-3,4-didehydroadipoyl-CoA
Stars
ASCII Namecis-3,4-didehydroadipoyl-CoA
Last Modified5 February 2018
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC27H42N7O19P3S
Net Charge0
Average Mass893.652
Monoisotopic Mass893.14690
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=C\CC(=O)O
InChIInChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h3-4,13-15,20-22,26,39-40H,5-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b4-3-/t15-,20-,21-,22+,26-/m1/s1
InChIKeyVYSXESTVCZRDBA-LNGKRSAJSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
cis-3,4-didehydroadipoyl-CoA (CHEBI:49179) has functional parent adipoyl-CoA (CHEBI:34528)
cis-3,4-didehydroadipoyl-CoA (CHEBI:49179) is a cis-3-enoyl-CoA (CHEBI:27773)
cis-3,4-didehydroadipoyl-CoA (CHEBI:49179) is a monounsaturated fatty acyl-CoA (CHEBI:139575)
cis-3,4-didehydroadipoyl-CoA (CHEBI:49179) is conjugate acid of cis-3,4-didehydroadipoyl-CoA(5−) (CHEBI:58786)
Incoming Relation(s)
cis-3,4-didehydroadipoyl-CoA(5−) (CHEBI:58786) is conjugate base of cis-3,4-didehydroadipoyl-CoA (CHEBI:49179)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3Z)-5-carboxypent-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonym  Source
cis-3,4-dehydroadipyl-CoAChEBI