43414 <common-name>methylacrylyl-CoA</common-name> <description>Methylacrylyl-CoA belongs to the fatty acyl thioesters, a subclass of fatty acyls within the organic compounds. It has the chemical formula C25H40N7O17P3S. With an average molecular weight of 835.61 g/mol, methylacrylyl-CoA is a heavy molecule. It is classified as a lipid and lipid-like molecule.</description> <cas>6008-91-9</cas> <pubchem-id>165390</pubchem-id> <chemical-formula>C25H40N7O17P3S</chemical-formula> <weight>835.6</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">2016-05-27T01:58:10Z</created-at> <updated-at type="dateTime">2026-08-22T05:32:32Z</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(=C)C(=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=C1N=CN=C2N</moldb-smiles> <moldb-formula>C25H40N7O17P3S</moldb-formula> <moldb-inchi>InChI=1S/C25H40N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1</moldb-inchi> <moldb-inchikey>NPALUEYCDZWBOV-NDZSKPAWSA-N</moldb-inchikey> <moldb-average-mass type="decimal">835.608</moldb-average-mass> <moldb-mono-mass type="decimal">835.141423115</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>-4.6</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <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>CHEM042309</chemdb-id> <dsstox-id>DTXSID00863677</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00070445</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] 2-methylprop-2-enethioate</iupac> <moldb-polar-surface-area>363.6299999999999</moldb-polar-surface-area> <moldb-refractivity>181.2128</moldb-refractivity> <moldb-polarizability>75.4920051535263</moldb-polarizability> <moldb-rotatable-bond-count>21</moldb-rotatable-bond-count> <moldb-acceptor-count>17</moldb-acceptor-count> <moldb-donor-count>9</moldb-donor-count> <moldb-pka-strongest-acidic>0.8209787813398228</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>-0.38</moldb-alogps-logp> <moldb-alogps-logs>-2.31</moldb-alogps-logs> <moldb-alogps-solubility>4.11e+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">26</paper-count> <sync-id>CED0027949</sync-id> <structure-inchikey>NPALUEYCDZWBOV-NDZSKPAWSA-N</structure-inchikey> 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