HDC

3R-HYDROXYDECANOYL-COENZYME A

Created: 2003-06-17
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count114
Chiral Atom Count8
Bond Count116
Aromatic Bond Count10
2D diagram of HDC
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Chemical Component Summary

Name3R-HYDROXYDECANOYL-COENZYME A
Synonyms3R-HYDROXYDECANOYL-COA
Systematic Name (OpenEye OEToolkits)S-[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] (3R)-3-hydroxydecanethioate
FormulaC31 H54 N7 O18 P3 S
Molecular Weight937.783
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CC(O)CCCCCCC
SMILESCACTVS3.341CCCCCCC[CH](O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
SMILESOpenEye OEToolkits1.5.0CCCCCCCC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)O
Canonical SMILESCACTVS3.341 CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
Canonical SMILESOpenEye OEToolkits1.5.0 CCCCCCC[C@H](CC(=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)O
InChIInChI1.03 InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20-,24-,25-,26+,30-/m1/s1
InChIKeyInChI1.03 HIVSMYZAMUNFKZ-PDQACDDGSA-N

Drug Info: DrugBank

DrugBank IDDB03192 
Name(R)-3-hydroxydecanoyl-CoA
Groups experimental
Synonyms
  • (R)-3-hydroxydecanoyl-CoA
  • (R)-3-hydroxydecanoyl-coenzyme A

Drug Targets

NameTarget SequencePharmacological ActionActions
Peroxisomal multifunctional enzyme type 2MGSPLRFDGRVVLVTGAGAGLGRAYALAFAERGALVVVNDLGGDFKGVGK...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 447877
ChEBI CHEBI:74405