36166 <common-name>Octanoyl-CoA</common-name> <description>Octanoyl-CoA belongs to the fatty acyl thioesters, a subclass of fatty acyls within the organic compounds. It is classified under the superclass of lipids and lipid-like molecules and has the formula C29H50N7O17P3S. With an average molecular weight of 893.73 g/mol, Octanoyl-CoA is a heavy molecule.</description> <cas>1264-52-4</cas> <pubchem-id>445344</pubchem-id> <chemical-formula>C29H50N7O17P3S</chemical-formula> <weight>893.7</weight> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-05-26T05:27:24Z</created-at> <updated-at type="dateTime">2026-08-22T09:22:31Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12</moldb-smiles> <moldb-formula>C29H50N7O17P3S</moldb-formula> <moldb-inchi>InChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)</moldb-inchi> <moldb-inchikey>KQMZYOXOBSXMII-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">893.73</moldb-average-mass> <moldb-mono-mass type="decimal">893.219673435</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>-2.6</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>393007</chemspider-id> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM035061</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00015183</susdat-id> <iupac>S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] octanethioate</iupac> <moldb-polar-surface-area>363.6299999999999</moldb-polar-surface-area> <moldb-refractivity>199.83990000000009</moldb-refractivity> <moldb-polarizability>83.59193792001628</moldb-polarizability> <moldb-rotatable-bond-count>26</moldb-rotatable-bond-count> <moldb-acceptor-count>17</moldb-acceptor-count> <moldb-donor-count>9</moldb-donor-count> <moldb-pka-strongest-acidic>0.8209787813398193</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>4.006053268556904</moldb-pka-strongest-basic> <moldb-physiological-charge>-4</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>0.45</moldb-alogps-logp> <moldb-alogps-logs>-2.41</moldb-alogps-logs> <moldb-alogps-solubility>3.47e+00 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Lipids and lipid-like molecules</superklass> <klass>Fatty Acyls</klass> <subklass>Fatty acyl thioesters</subklass> <paper-count type="integer">789</paper-count> <sync-id>CED0009373</sync-id> <structure-inchikey>KQMZYOXOBSXMII-UHFFFAOYSA-N</structure-inchikey> 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