24969 <common-name>4-Coumaroyl-CoA</common-name> <description>4-Coumaroyl-CoA belongs to the fatty acyl thioesters, a subclass of fatty acyls within the organic compounds. It has the formula C30H42N7O18P3S. With an average molecular weight of 913.68 g/mol, 4-Coumaroyl-CoA is a heavy molecule. It is further classified under the superclass of lipids and lipid-like molecules.</description> <cas>30802-00-7</cas> <pubchem-id nil="true"/> <chemical-formula>C30H42N7O18P3S</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">2016-05-25T21:20:15Z</created-at> <updated-at type="dateTime">2026-04-06T10:58:20Z</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>OC(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)C(=O)NCCC(=O)NCCSC(=O)\C=C\C1=CC=C(O)C=C1</moldb-smiles> <moldb-formula>C30H42N7O18P3S</moldb-formula> <moldb-inchi>InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/b8-5+/t19-,23-,24-,25?,29-/m1/s1</moldb-inchi> <moldb-inchikey>DMZOKBALNZWDKI-AZKRPDILSA-N</moldb-inchikey> <moldb-average-mass type="decimal">913.677</moldb-average-mass> <moldb-mono-mass type="decimal">913.151987801</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <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>CHEM023864</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00121065</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>383.8599999999999</moldb-polar-surface-area> <moldb-refractivity>204.6051</moldb-refractivity> <moldb-polarizability>82.98878168033923</moldb-polarizability> <moldb-rotatable-bond-count>22</moldb-rotatable-bond-count> <moldb-acceptor-count>18</moldb-acceptor-count> <moldb-donor-count>10</moldb-donor-count> <moldb-pka-strongest-acidic>0.8252479616456321</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>4.946032957739074</moldb-pka-strongest-basic> <moldb-physiological-charge>-4</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>0.16</moldb-alogps-logp> <moldb-alogps-logs>-2.52</moldb-alogps-logs> <moldb-alogps-solubility>2.74e+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">146</paper-count> <sync-id>CED0006984</sync-id> <structure-inchikey>DMZOKBALNZWDKI-AZKRPDILSA-N</structure-inchikey> <structure-fingerprint>400400414040080000108000000028000000000000000000a4004000100000000000000000000000000000000210002000800000024000000080000003400020000000000000000440000400200000001020801000000300000000000040400000001002012000001000000100020000000000000900000020000800000000180040000040000000011000000000800480009082100000000000000014400000000000084000000000000000080000000000000000085000000100000000000001000008480004002000800000000000000000008000080808000200000020000000201000020000001040000000000440000002000000000000000400404000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAA7AAAAPgAAAIABCABgAAAAAQEGAGAAAAAD AQYAIAAAAAQGAGAAAAABAwYAYAAAAAEDBgBgAAAAAgIIACAAAAACDwAgAAAA BQgAYAAAAAEBCAAoAAAAAwIIACAAAAACDwAgAAAABQgAYAAAAAEBCAAoAAAA AwIIACAAAAACBgBgAAAAAgIGIDQAAAABAQQIACAAAAACBiA0AAAAAgEEBiA0 AAAAAgEECABgAAAAAQEGIDQAAAACAQQIACAAAAACDwAgAAAABQgAYAAAAAEB CABgAAAAAQEIACgAAAADAgdAKAAAAAMDBkBoAAAAAwMBB0AoAAAAAwMGQCgA AAADBAZAKAAAAAMEB0AoAAAAAwMGQGgAAAADAwEHQCgAAAADAwZAKAAAAAME BwBoAAAAAwECBgAoAAAAAwQIACgAAAADAgcAaAAAAAMCAQYAYAAAAAICBgBg AAAAAgIGACgAAAADBAgAKAAAAAMCBwBoAAAAAwIBBgBgAAAAAgIGAGAAAAAC AhAAIAAAAAIGACgAAAADBAgAKAAAAAMCBgBoAAAAAwMBBgBoAAAAAwMBBkAo AAAAAwQGQGgAAAADAwEGQGgAAAADAwEGQCgAAAADBAgAaAAAAAMBAQZAaAAA AAMDAQZAaAAAAAMDAQsAAQABAgACAwACBAACBQAFBgAGBwAHCAAHCQgCBwoA CgsACwwACw0IAgsOAA4PAA8QABARABESABITABMUABMVABUWABYXABcYABcZ ABcaCAISGwAbHGgMHB1oDB0eaAweH2gMHyBoDCAhaAwhImgMIiNoDCMkIAEl ACUmKAIlJyAnKAAoKQApKgAqKygCKiwgLC0ALS4ALi8ALzAAMDEoAjAyJAMy MyoCAwIwNDM0JAM0NWgMNTZoDDY3aAw3OCA3OWgMOTpoDBUQAB8baAw6NGgM Ix5oDEIEAAAABREQFRMSBRwbHx4dBiAhIiMeHwY1Njc5OjQXBAAAAAAAAAAW </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:09:36Z</structure-indexed-at> </compound>