CS8

3-THIAOCTANOYL-COENZYME A


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Chemical Component Summary

Name3-THIAOCTANOYL-COENZYME A
IdentifiersS-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] 2-pentylsulfanylethanethioate
FormulaC28 H48 N7 O17 P3 S2
Molecular Weight911.769
TypeRNA LINKING
Isomeric SMILESCCCCCSCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(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

Chemical Details

Formal Charge0
Atom Count105
Chiral Atom Count7
Bond Count107
Aromatic Bond Count10

Drug Info: DrugBank

DrugBank IDDB03415 
Name3-thiaoctanoyl-CoA
Groups experimental
Synonyms
  • 3-thiaoctanoyl-coenzyme A
  • 3-thiaoctanoyl-CoA

Drug Targets

NameTarget SequencePharmacological ActionActions
Medium-chain specific acyl-CoA dehydrogenase, mitochondrialMAAGFGRCCRVLRSISRFHWRSQHTKANRQREPGLGFSFEFTEQQKEFQA...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 448875
ChEBI CHEBI:41611