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CHEBI:49180 - cis-3,4-didehydroadipoyl-CoA semialdehyde

ChEBI IDCHEBI:49180
ChEBI Namecis-3,4-didehydroadipoyl-CoA semialdehyde
Stars
ASCII Namecis-3,4-didehydroadipoyl-CoA semialdehyde
Last Modified5 February 2018
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC27H42N7O18P3S
Net Charge0
Average Mass877.653
Monoisotopic Mass877.15199
SMILES[H]C(=O)C/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/C27H42N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,10,14-16,20-22,26,38-39H,5-9,11-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/b4-3-/t16-,20-,21-,22+,26-/m1/s1
InChIKeyHTYJHFRYROLBDM-YINSCCIPSA-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 semialdehyde (CHEBI:49180) has functional parent adipoyl-CoA (CHEBI:34528)
cis-3,4-didehydroadipoyl-CoA semialdehyde (CHEBI:49180) is a cis-3-enoyl-CoA (CHEBI:27773)
cis-3,4-didehydroadipoyl-CoA semialdehyde (CHEBI:49180) is a monounsaturated fatty acyl-CoA (CHEBI:139575)
cis-3,4-didehydroadipoyl-CoA semialdehyde (CHEBI:49180) is conjugate acid of cis-3,4-didehydroadipoyl-CoA semialdehyde(4−) (CHEBI:58787)
Incoming Relation(s)
cis-3,4-didehydroadipoyl-CoA semialdehyde(4−) (CHEBI:58787) is conjugate base of cis-3,4-didehydroadipoyl-CoA semialdehyde (CHEBI:49180)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(3Z)-6-oxohex-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}
Synonym  Source
3,4-dehydroadipyl-CoA semialdehydeChEBI