EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:76425 - (S)-3-hydroxyoctanedioyl-CoA

ChEBI IDCHEBI:76425
ChEBI Name(S)-3-hydroxyoctanedioyl-CoA
Stars
ASCII Name(S)-3-hydroxyoctanedioyl-CoA
DefinitionAn (S)-3-hydroxyacyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (S)-3-hydroxyoctanedioic acid.
Last Modified26 November 2013
SubmitterSteve
DownloadsMolfile
FormulaC29H48N7O20P3S
Net Charge0
Average Mass939.721
Monoisotopic Mass939.18877
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@@H](O)CCCCC(=O)O
InChIInChI=1S/C29H48N7O20P3S/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/h14-17,22-24,28,37,42-43H,3-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/t16-,17+,22+,23+,24-,28+/m0/s1
InChIKeyCYUBPHQYPCCGFQ-HZHINSRMSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
(S)-3-hydroxyoctanedioyl-CoA (CHEBI:76425) is a (S)-3-hydroxyacyl-CoA (CHEBI:15455)
(S)-3-hydroxyoctanedioyl-CoA (CHEBI:76425) is conjugate acid of (S)-3-hydroxyoctanedioyl-CoA(5−) (CHEBI:76333)
Incoming Relation(s)
(S)-3-hydroxyoctanedioyl-CoA(5−) (CHEBI:76333) is conjugate base of (S)-3-hydroxyoctanedioyl-CoA (CHEBI:76425)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-7-carboxy-3-hydroxyheptanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonym  Source
(S)-3-hydroxyoctanedioyl-coenzyme AChEBI