43242 <common-name>butanoyl-CoA</common-name> <description>Butanoyl-CoA is an organic compound with the formula C25H42N7O17P3S. Butanoyl-CoA belongs to the fatty acyl thioesters, a subclass of fatty acyls within the organic compounds. With an average molecular weight of 837.62 g/mol, butanoyl-CoA is a heavy molecule. This compound is found in or released from one recorded source, which is the preparation of wine or sparkling wine.</description> <cas>2140-48-9</cas> <pubchem-id>122283</pubchem-id> <chemical-formula>C25H42N7O17P3S</chemical-formula> <weight>837.6</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">2016-05-27T01:52:16Z</created-at> <updated-at type="dateTime">2026-08-22T05:34:09Z</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>[H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)CCC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O</moldb-smiles> <moldb-formula>C25H42N7O17P3S</moldb-formula> <moldb-inchi>InChI=1S/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1</moldb-inchi> <moldb-inchikey>CRFNGMNYKDXRTN-CITAKDKDSA-N</moldb-inchikey> <moldb-average-mass type="decimal">837.624</moldb-average-mass> <moldb-mono-mass type="decimal">837.157073179</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>-4.8</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>388410</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>CHEM042137</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00014819</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] butanethioate</iupac> <moldb-polar-surface-area>370.61000000000007</moldb-polar-surface-area> <moldb-refractivity>182.47930000000008</moldb-refractivity> <moldb-polarizability>75.14239332882603</moldb-polarizability> <moldb-rotatable-bond-count>22</moldb-rotatable-bond-count> <moldb-acceptor-count>19</moldb-acceptor-count> <moldb-donor-count>9</moldb-donor-count> <moldb-pka-strongest-acidic>0.8191835608277751</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>6.456347200670775</moldb-pka-strongest-basic> <moldb-physiological-charge>-4</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>-0.22</moldb-alogps-logp> <moldb-alogps-logs>-2.32</moldb-alogps-logs> <moldb-alogps-solubility>4.01e+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">197</paper-count> <sync-id>CED0015358</sync-id> 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