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CHEBI:41611 - 3-thiaoctanoyl-CoA

ChEBI IDCHEBI:41611
ChEBI Name3-thiaoctanoyl-CoA
Stars
DefinitionA medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (pentylsulfanyl)acetic acid.
Last Modified17 July 2012
DownloadsMolfile
FormulaC28H48N7O17P3S2
Net Charge0
Average Mass911.780
Monoisotopic Mass911.17609
SMILESCCCCCSCC(=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/C28H48N7O17P3S2/c1-4-5-6-10-56-13-19(37)57-11-9-30-18(36)7-8-31-26(40)23(39)28(2,3)14-49-55(46,47)52-54(44,45)48-12-17-22(51-53(41,42)43)21(38)27(50-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,38-39H,4-14H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,21-,22-,23+,27-/m1/s1
InChIKeyJMFXDZKFFYUOAN-SVHODSNWSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
3-thiaoctanoyl-CoA (CHEBI:41611) has functional parent 2-(pentylsulfanyl)acetic acid (CHEBI:65241)
3-thiaoctanoyl-CoA (CHEBI:41611) has functional parent octanoyl-CoA (CHEBI:15533)
3-thiaoctanoyl-CoA (CHEBI:41611) is a medium-chain fatty acyl-CoA (CHEBI:61907)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(pentylsulfany)acetyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}
Synonym  Source
3-THIAOCTANOYL-COENZYME APDBeChem
Manual XrefsDatabases
CS8PDBeChem
DB03415DrugBank
Citations