{"ymdb_id":"YMDB00292","created_at":"2011-05-29T18:02:56.000Z","updated_at":"2016-09-08T18:35:18.000Z","name":"3Z-dodecenoyl-CoA","cas":"2152-91-2","state":"Solid","melting_point":"","description":"3Z-Dodecenoyl-CoA is an intermediate in fatty acid metabolism. 3Z-Dodecenoyl-CoA is converted from trans-dodec-2-enoyl-CoA via acyl-CoA oxidase, acyl-CoA dehydrogenase, and long-chain-acyl-CoA dehydrogenase [EC:1.3.3.6, 1.3.99.3, 1.3.99.13].","experimental_water_solubility":"","experimental_logp_hydrophobicity":"-3.264","location":null,"synthesis_reference":null,"chebi_id":"27989","hmdb_id":"HMDB04257","kegg_id":"C02944","pubchem_id":"16061154","cs_id":null,"foodb_id":null,"wikipedia_link":null,"biocyc_id":"CPD-7221","iupac":"{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-{[2-({2-[(3Z)-dodec-3-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid","traditional_iupac":"(3Z)-dodecenoyl-coa","logp":"-2.635478694633021","pka":"2.67877117985815","alogps_solubility":"2.33e+00 g/l","alogps_logp":"1.44","alogps_logs":"-2.61","acceptor_count":"17","donor_count":"9","rotatable_bond_count":"29","polar_surface_area":"363.6299999999999","refractivity":"219.3605000000001","polarizability":"90.04208942395424","formal_charge":"0","physiological_charge":"-4","pka_strongest_basic":"4.946047024039826","pka_strongest_acidic":"0.8252479627216065","bioavailability":"0","number_of_rings":"3","rule_of_five":"0","ghose_filter":"0","veber_rule":"0","mddr_like_rule":"1","synonyms":["(3Z)-dodec-3-enoyl-CoA","(3Z)-dodec-3-enoyl-Coenzyme A","S-[2-[3-[[(2R)-4-[[[(2R,3R,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] (Z)-dodec-3-enethioate","S-[2-[3-[[(2R)-4-[[[(2R,3R,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] (Z)-dodec-3-enethioic acid"],"pathways":[],"growth_conditions":[],"references":[{"pubmed_id":21051339,"citation":"UniProt Consortium (2011). \"Ongoing and future developments at the Universal Protein Resource.\" Nucleic Acids Res 39:D214-D219."}],"proteins":[{"created_at":"2011-05-27T04:04:18.000Z","updated_at":"2011-05-27T15:01:22.000Z","name":"3,2-trans-enoyl-CoA isomerase","uniprot_id":"Q05871","uniprot_name":"ECI1_YEAST","enzyme":true,"transporter":false,"gene_name":"ECI1","num_residues":280,"molecular_weight":"31698.09961","theoretical_pi":"8.33","general_function":"Involved in catalytic activity","specific_function":"Essential for the beta oxidation of unsaturated fatty acids","reactions":[{"id":2756,"direction":"\u003e","locations":"Peroxisome.","altext":"(3Z)-dodec-3-enoyl-CoA = (2E)-dodec-2-enoyl-CoA.","export":false,"pw_reaction_id":null,"source":null}],"signal_regions":"None","transmembrane_regions":"None","pdb_id":"1PJH","cellular_location":"Peroxisome.","genbank_gene_id":"AF090442","genbank_protein_id":"3643265","gene_card_id":"ECI1","chromosome_location":"chromosome 12","locus":"YLR284C","synonyms":["Delta(3),Delta(2)-enoyl-CoA isomerase","D3,D2-enoyl-CoA isomerase","Dodecenoyl-CoA isomerase"],"enzyme_classes":["5.3.3.8"],"go_classes":[{"category":"Component","description":" Not Available"},{"category":"Function","description":" catalytic activity"},{"category":"Process","description":" metabolic process"}],"pfams":[{"name":"ECH","identifier":"PF00378"}],"pathways":[{"name":"Fatty acid metabolism","kegg_map_id":"00071"}],"gene_sequence":"ATGTCGCAAGAAATTAGGCAAAATGAGAAAATCAGTTATCGTATTGAAGGACCATTCTTCATTATTCACTTAATGAACCCTGACAATTTGAATGCACTAGAAGGTGAAGACTATATTTATTTAGGAGAGTTACTAGAACTAGCGGACAGAAATCGTGATGTATATTTTACAATTATACAAAGCAGTGGTAGATTTTTTTCCAGTGGTGCTGATTTCAAGGGTATTGCAAAAGCCCAAGGGGATGATACCAATAAATATCCTTCGGAAACAAGCAAGTGGGTGTCAAATTTTGTCGCTAGAAATGTTTATGTCACTGATGCCTTCATCAAGCATTCCAAAGTTTTAATTTGCTGTTTGAATGGACCAGCAATAGGGTTGAGCGCGGCACTGGTAGCGTTATGTGACATTGTGTACAGTATAAATGACAAGGTTTATTTGCTATACCCCTTTGCTAACTTAGGACTAATTACCGAAGGTGGTACAACGGTCTCTTTGCCATTGAAGTTTGGCACAAATACGACGTATGAATGCCTCATGTTCAACAAACCATTCAAGTACGATATAATGTGCGAGAACGGATTTATAAGCAAGAATTTTAACATGCCATCTTCAAACGCTGAAGCGTTCAATGCAAAGGTCTTAGAAGAATTGAGGGAGAAAGTGAAAGGGCTATACCTGCCCAGTTGCTTAGGGATGAAAAAATTGCTGAAATCGAACCACATCGATGCATTCAATAAGGCTAACTCAGTGGAAGTAAATGAATCTCTCAAGTATTGGGTAGATGGAGAGCCCTTAAAAAGATTTAGGCAGCTGGGCTCGAAACAAAGGAAGCATCGTTTATGA","protein_sequence":"MSQEIRQNEKISYRIEGPFFIIHLMNPDNLNALEGEDYIYLGELLELADRNRDVYFTIIQSSGRFFSSGADFKGIAKAQGDDTNKYPSETSKWVSNFVARNVYVTDAFIKHSKVLICCLNGPAIGLSAALVALCDIVYSINDKVYLLYPFANLGLITEGGTTVSLPLKFGTNTTYECLMFNKPFKYDIMCENGFISKNFNMPSSNAEAFNAKVLEELREKVKGLYLPSCLGMKKLLKSNHIDAFNKANSVEVNESLKYWVDGEPLKRFRQLGSKQRKHRL"}]}