63364 <common-name>Crotonyl-coenzyme A</common-name> <description>Crotonyl-coenzyme A belongs to the fatty acyl thioesters, a subclass of fatty acyls within the organic compounds. It has the formula C25H40N7O17P3S1. With an average molecular weight of 835.61 g/mol, Crotonyl-coenzyme A is a heavy molecule. It is further classified under the superclass of lipids and lipid-like molecules.</description> <cas>992-67-6</cas> <pubchem-id>5462197</pubchem-id> <chemical-formula>C25H40N7O17P3S1</chemical-formula> <weight nil="true"/> <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">2026-04-02T23:53:27Z</created-at> <updated-at type="dateTime">2026-04-02T23:53:27Z</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>CC=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12</moldb-smiles> <moldb-formula>C25H40N7O17P3S1</moldb-formula> <moldb-inchi>InChI=1S/C25H40N7O17P3S/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/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(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>KFWWCMJSYSSPSK-CITAKDKDSA-N</moldb-inchikey> <moldb-average-mass type="decimal">835.61</moldb-average-mass> <moldb-mono-mass type="decimal">835.141423</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>21171774</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>CHEM059257</chemdb-id> <dsstox-id>DTXSID30904345</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00014815</susdat-id> <iupac>S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphahepta decan-17-yl} but-2-enethioate</iupac> <moldb-polar-surface-area>370.61000000000007</moldb-polar-surface-area> <moldb-refractivity>183.57260000000008</moldb-refractivity> <moldb-polarizability>75.88685494575334</moldb-polarizability> <moldb-rotatable-bond-count>21</moldb-rotatable-bond-count> <moldb-acceptor-count>19</moldb-acceptor-count> <moldb-donor-count>9</moldb-donor-count> <moldb-pka-strongest-acidic>0.8191671959681748</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>6.43491190778609</moldb-pka-strongest-basic> <moldb-physiological-charge>-4</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>0.03</moldb-alogps-logp> <moldb-alogps-logs>-2.17</moldb-alogps-logs> <moldb-alogps-solubility>5.59e+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">330</paper-count> <sync-id>CED0012863</sync-id> <structure-inchikey>KFWWCMJSYSSPSK-CITAKDKDSA-N</structure-inchikey> 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