243

(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid

Created: 2007-07-17
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count1
Bond Count52
Aromatic Bond Count0
2D diagram of 243
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Chemical Component Summary

Name(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid
Systematic Name (OpenEye OEToolkits)(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid
FormulaC18 H32 O3
Molecular Weight296.445
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(O)CCCCCCC/C=C\C=C\C(O)CCCCC
SMILESCACTVS3.341CCCCC[CH](O)C=CC=CCCCCCCCC(O)=O
SMILESOpenEye OEToolkits1.5.0CCCCCC(C=CC=CCCCCCCCC(=O)O)O
Canonical SMILESCACTVS3.341 CCCCC[C@H](O)\C=C\C=C/CCCCCCCC(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 CCCCC[C@@H](\C=C\C=C/CCCCCCCC(=O)O)O
InChIInChI1.03 InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m0/s1
InChIKeyInChI1.03 HNICUWMFWZBIFP-IRQZEAMPSA-N

Drug Info: DrugBank

DrugBank IDDB06926 
Name(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid
Groups experimental
Synonyms(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid

Drug Targets

NameTarget SequencePharmacological ActionActions
Peroxisome proliferator-activated receptor gammaMGETLGDSPIDPESDSFTDTLSANISQEMTMVDTEMPFWPTNFGISSVDL...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 6443013
ChEMBL CHEMBL451721
ChEBI CHEBI:34154