EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:63253 - 3-oxo-5,6-dehydrosuberyl-CoA

ChEBI IDCHEBI:63253
ChEBI Name3-oxo-5,6-dehydrosuberyl-CoA
Stars
DefinitionAn acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxo-5,6-dehydrosuberic acid.
Last Modified24 November 2011
SubmitterSteve
DownloadsMolfile
FormulaC29H44N7O20P3S
Net Charge0
Average Mass935.689
Monoisotopic Mass935.15747
SMILES[H]C(CC(=O)O)=C([H])CC(=O)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/C29H44N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h3-4,14-15,17,22-24,28,42-43H,5-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/t17-,22-,23-,24+,28-/m1/s1
InChIKeyIFFFDKYRRUVOFP-NOQDIWQESA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
3-oxo-5,6-dehydrosuberyl-CoA (CHEBI:63253) is a acyl-CoA (CHEBI:17984)
3-oxo-5,6-dehydrosuberyl-CoA (CHEBI:63253) is conjugate acid of 3-oxo-5,6-dehydrosuberyl-CoA(5−) (CHEBI:63255)
Incoming Relation(s)
3-oxo-5,6-dehydrosuberyl-CoA(5−) (CHEBI:63255) is conjugate base of 3-oxo-5,6-dehydrosuberyl-CoA (CHEBI:63253)
Synonym  Source
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-oxo-5,6-dehydro-7-carboxyheptanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}ChEBI
Manual XrefsDatabases
CPD0-2364MetaCyc
Citations