{"ymdb_id":"YMDB00466","created_at":"2011-05-29T18:20:00.000Z","updated_at":"2016-09-08T18:35:30.000Z","name":"trans-dodec-2-enoyl-CoA","cas":"1066-12-2","state":"Solid","melting_point":null,"description":"trans-Dodec-2-enoyl-CoA is a coenzyme A derivative of trans-dodec-2-enoate. Fatty acids must be activated with CoA before any chemical modification can be applied. Also fatty acid metabolic intermediates will also exists as CoA derivatives until the CoA is enzymatically cleaved. The fatty acid group is linked to the terminal thoil moiety of CoA.","experimental_water_solubility":null,"experimental_logp_hydrophobicity":"0.519","location":"Endoplasmic Reticulum, Lipid Particle, Peroxisome","synthesis_reference":null,"chebi_id":"15471","hmdb_id":"HMDB03712","kegg_id":"C03221","pubchem_id":"5280578","cs_id":null,"foodb_id":null,"wikipedia_link":null,"biocyc_id":"CPD-7222","iupac":"{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-{[2-({2-[(2E)-dodec-2-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":"trans-dodec-2-enoyl-coa","logp":"-0.9488084581479599","pka":"1.900120734776186","alogps_solubility":"2.30e+00 g/l","alogps_logp":"1.41","alogps_logs":"-2.61","acceptor_count":"17","donor_count":"9","rotatable_bond_count":"29","polar_surface_area":"363.62999999999994","refractivity":"219.33720000000002","polarizability":"90.6507463185408","formal_charge":"0","physiological_charge":"-4","pka_strongest_basic":"4.006053268556904","pka_strongest_acidic":"0.8209787813398224","bioavailability":"0","number_of_rings":"3","rule_of_five":"0","ghose_filter":"0","veber_rule":"0","mddr_like_rule":"1","synonyms":["(2E)-Dodec-2-enoyl-CoA","(2E)-Dodec-2-enoyl-Coenzyme A","(2E)-Dodecenoyl-CoA","2-trans-dodecenoyl-coa","2-trans-Dodecenoyl-Coenzyme A"],"pathways":[{"name":"Fatty acid metabolism","kegg_map_id":"00071"},{"name":"Fatty acid elongation in mitochondria","kegg_map_id":"00062"}],"growth_conditions":[],"references":[{"pubmed_id":18846089,"citation":"Herrgard, M. J., Swainston, N., Dobson, P., Dunn, W. B., Arga, K. Y., Arvas, M., Bluthgen, N., Borger, S., Costenoble, R., Heinemann, M., Hucka, M., Le Novere, N., Li, P., Liebermeister, W., Mo, M. L., Oliveira, A. P., Petranovic, D., Pettifer, S., Simeonidis, E., Smallbone, K., Spasic, I., Weichart, D., Brent, R., Broomhead, D. S., Westerhoff, H. V., Kirdar, B., Penttila, M., Klipp, E., Palsson, B. O., Sauer, U., Oliver, S. G., Mendes, P., Nielsen, J., Kell, D. B. (2008). \"A consensus yeast metabolic network reconstruction obtained from a community approach to systems biology.\" Nat Biotechnol 26:1155-1160."}],"proteins":[{"created_at":"2011-05-24T21:41:52.000Z","updated_at":"2011-07-22T17:53:57.000Z","name":"Acyl-coenzyme A oxidase","uniprot_id":"P13711","uniprot_name":"ACOX_YEAST","enzyme":true,"transporter":false,"gene_name":"POX1","num_residues":748,"molecular_weight":"84041.39844","theoretical_pi":"8.7","general_function":"Involved in acyl-CoA dehydrogenase activity","specific_function":"Acyl-CoA + O(2) = trans-2,3-dehydroacyl-CoA + H(2)O(2)","reactions":[{"id":1249,"direction":"\u003e","locations":"peroxisome","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":1250,"direction":"\u003e","locations":"peroxisome","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":1251,"direction":"\u003e","locations":"peroxisome","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":1252,"direction":"\u003e","locations":"peroxisome","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":1253,"direction":"\u003e","locations":"peroxisome","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":1254,"direction":"\u003e","locations":"peroxisome","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":2392,"direction":"\u003e","locations":"Peroxisome","altext":"Acyl-CoA + O(2) = trans-2,3-dehydroacyl-CoA + H(2)O(2).","export":false,"pw_reaction_id":null,"source":null}],"signal_regions":"None","transmembrane_regions":"None","pdb_id":null,"cellular_location":"Peroxisome","genbank_gene_id":"M27515","genbank_protein_id":"172217","gene_card_id":"POX1","chromosome_location":"chromosome 7","locus":"YGL205W","synonyms":["Acyl-CoA oxidase"],"enzyme_classes":["1.3.3.6"],"go_classes":[{"category":"Component","description":" organelle"},{"category":"Component","description":" membrane-bounded organelle"},{"category":"Component","description":" intracellular membrane-bounded organelle"},{"category":"Component","description":" microbody"},{"category":"Component","description":" peroxisome"},{"category":"Function","description":" catalytic activity"},{"category":"Function","description":" oxidoreductase activity, acting on the CH-CH group of donors, oxygen as acceptor"},{"category":"Function","description":" acyl-CoA oxidase activity"},{"category":"Function","description":" oxidoreductase activity, acting on the CH-CH group of donors"},{"category":"Function","description":" binding"},{"category":"Function","description":" acyl-CoA dehydrogenase activity"},{"category":"Function","description":" nucleoside binding"},{"category":"Function","description":" purine nucleoside binding"},{"category":"Function","description":" adenyl nucleotide binding"},{"category":"Function","description":" FAD or FADH2 binding"},{"category":"Function","description":" oxidoreductase activity"},{"category":"Process","description":" organic acid metabolic process"},{"category":"Process","description":" oxoacid metabolic process"},{"category":"Process","description":" carboxylic acid metabolic process"},{"category":"Process","description":" metabolic process"},{"category":"Process","description":" cellular metabolic process"},{"category":"Process","description":" fatty acid catabolic process"},{"category":"Process","description":" fatty acid beta-oxidation"},{"category":"Process","description":" monocarboxylic acid metabolic process"},{"category":"Process","description":" fatty acid metabolic process"},{"category":"Process","description":" oxidation reduction"}],"pfams":[{"name":"ACOX","identifier":"PF01756"},{"name":"Acyl-CoA_dh_M","identifier":"PF02770"}],"pathways":[{"name":"Fatty acid metabolism","kegg_map_id":"00071"},{"name":"alpha-Linolenic acid metabolism","kegg_map_id":"00592"},{"name":"Biosynthesis of unsaturated fatty 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hydratase-dehydrogenase-epimerase","uniprot_id":"Q02207","uniprot_name":"FOX2_YEAST","enzyme":true,"transporter":false,"gene_name":"FOX2","num_residues":900,"molecular_weight":"98702.39844","theoretical_pi":"9.46","general_function":"Involved in oxidoreductase activity","specific_function":"Second trifunctional enzyme acting on the beta-oxidation pathway for fatty acids, possessing hydratase-dehydrogenase- epimerase activities. Converts trans-2-enoyl-CoA via D-3- hydroxyacyl-CoA to 3-ketoacyl-CoA","reactions":[{"id":1168,"direction":"\u003c\u003e","locations":"peroxisome","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":1169,"direction":"\u003c\u003e","locations":"peroxisome","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":1170,"direction":"\u003c\u003e","locations":"peroxisome","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":1171,"direction":"\u003c\u003e","locations":"peroxisome","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":1172,"direction":"\u003c\u003e","locations":"peroxisome","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":1173,"direction":"\u003c\u003e","locations":"peroxisome","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":1174,"direction":"\u003c\u003e","locations":"peroxisome","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":1175,"direction":"\u003c\u003e","locations":"peroxisome","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":1176,"direction":"\u003c\u003e","locations":"peroxisome","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":1177,"direction":"\u003c\u003e","locations":"peroxisome","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":1178,"direction":"\u003c\u003e","locations":"peroxisome","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":1179,"direction":"\u003c\u003e","locations":"peroxisome","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":2642,"direction":"\u003e","locations":"Peroxisome","altext":"(3R)-3-hydroxyacyl-CoA = (2E)-2-enoyl-CoA + H(2)O.","export":false,"pw_reaction_id":null,"source":null},{"id":2643,"direction":"\u003e","locations":"Peroxisome","altext":"(R)-3-hydroxyacyl-CoA + NAD(+) = 3-oxoacyl-CoA + NADH.","export":false,"pw_reaction_id":null,"source":null},{"id":3878,"direction":"\u003e","locations":null,"altext":null,"export":true,"pw_reaction_id":"PW_R006389","source":"Smpdb"},{"id":3879,"direction":"\u003e","locations":null,"altext":null,"export":true,"pw_reaction_id":"PW_R006394","source":"Smpdb"},{"id":3880,"direction":"\u003e","locations":null,"altext":null,"export":true,"pw_reaction_id":"PW_R006398","source":"Smpdb"},{"id":3881,"direction":"\u003e","locations":null,"altext":null,"export":true,"pw_reaction_id":"PW_R006402","source":"Smpdb"},{"id":3882,"direction":"\u003e","locations":null,"altext":null,"export":true,"pw_reaction_id":"PW_R006406","source":"Smpdb"},{"id":14176,"direction":"\u003c\u003e","locations":null,"altext":null,"export":true,"pw_reaction_id":"PW_R006613","source":"Smpdb"},{"id":14178,"direction":"\u003c\u003e","locations":null,"altext":null,"export":true,"pw_reaction_id":"PW_R006616","source":"Smpdb"},{"id":14180,"direction":"\u003c\u003e","locations":null,"altext":null,"export":true,"pw_reaction_id":"PW_R006619","source":"Smpdb"},{"id":14182,"direction":"\u003c\u003e","locations":null,"altext":null,"export":true,"pw_reaction_id":"PW_R006623","source":"Smpdb"}],"signal_regions":"None","transmembrane_regions":"None","pdb_id":null,"cellular_location":"Peroxisome","genbank_gene_id":"M86456","genbank_protein_id":"171947","gene_card_id":"FOX2","chromosome_location":"chromosome 11","locus":"YKR009C","synonyms":["HDE","Multifunctional beta-oxidation protein","MFP","2-enoyl-CoA hydratase","(3R)-3-hydroxyacyl-CoA dehydrogenase"],"enzyme_classes":["4.2.1.119","1.1.1.36"],"go_classes":[{"category":"Component","description":" Not Available"},{"category":"Function","description":" catalytic activity"},{"category":"Function","description":" binding"},{"category":"Function","description":" oxidoreductase activity"},{"category":"Process","description":" metabolic process"},{"category":"Process","description":" oxidation reduction"}],"pfams":[{"name":"MaoC_dehydratas","identifier":"PF01575"},{"name":"adh_short","identifier":"PF00106"}],"pathways":[{"name":"Biosynthesis of unsaturated fatty acids","kegg_map_id":"01040"}],"gene_sequence":"ATGCCTGGAAATTTATCCTTCAAAGATAGAGTTGTTGTAATCACGGGCGCTGGAGGGGGCTTAGGTAAGGTGTATGCACTAGCTTACGCAAGCAGAGGTGCAAAAGTGGTCGTCAATGATCTAGGTGGCACTTTGGGTGGTTCAGGACATAACTCCAAAGCTGCAGACTTAGTGGTGGATGAGATAAAAAAAGCCGGAGGTATAGCTGTGGCAAATTACGACTCTGTTAATGAAAATGGAGAGAAAATAATTGAAACGGCTATAAAAGAATTCGGCAGGGTTGATGTACTAATTAACAACGCTGGAATATTAAGGGATGTTTCATTTGCAAAGATGACAGAACGTGAGTTTGCATCTGTGGTAGATGTTCATTTGACAGGTGGCTATAAGCTATCGCGTGCTGCTTGGCCTTATATGCGCTCTCAGAAATTTGGTAGAATCATTAACACCGCTTCCCCTGCCGGTCTATTTGGAAATTTTGGTCAAGCTAATTATTCAGCAGCTAAAATGGGCTTAGTTGGTTTGGCGGAAACCCTCGCGAAGGAGGGTGCCAAATACAACATTAATGTTAATTCAATTGCGCCATTGGCTAGATCACGTATGACAGAAAACGTGTTACCACCACATATCTTGAAACAGTTAGGACCGGAAAAAATTGTTCCCTTAGTACTCTATTTGACACACGAAAGTACGAAAGTGTCAAACTCCATTTTTGAACTCGCTGCTGGATTCTTTGGACAGCTCAGATGGGAGAGGTCTTCTGGACAAATTTTCAATCCAGACCCCAAGACATATACTCCTGAAGCAATTTTAAATAAGTGGAAGGAAATCACAGACTATAGGGACAAGCCATTTAACAAAACTCAGCATCCATATCAACTCTCGGATTATAATGATTTAATCACCAAAGCAAAAAAATTACCTCCCAATGAACAAGGCTCAGTGAAAATCAAGTCGCTTTGCAACAAAGTCGTAGTAGTTACGGGTGCAGGAGGTGGTCTTGGGAAGTCTCATGCAATCTGGTTTGCACGGTACGGTGCGAAGGTAGTTGTAAATGACATCAAGGATCCTTTTTCAGTTGTTGAAGAAATAAATAAACTATATGGTGAAGGCACAGCCATTCCAGATTCCCATGATGTGGTCACCGAAGCTCCTCTCATTATCCAAACTGCAATAAGTAAGTTTCAGAGAGTAGACATCTTGGTCAATAACGCTGGTATTTTGCGTGACAAATCTTTTTTAAAAATGAAAGATGAGGAATGGTTTGCTGTCCTGAAAGTCCACCTTTTTTCCACATTTTCATTGTCAAAAGCAGTATGGCCAATATTTACCAAACAAAAGTCTGGATTTATTATCAATACTACTTCTACCTCAGGAATTTATGGTAATTTTGGACAGGCCAATTATGCCGCTGCAAAAGCCGCCATTTTAGGATTCAGTAAAACTATTGCACTGGAAGGTGCCAAGAGAGGAATTATTGTTAATGTTATCGCTCCTCATGCAGAAACGGCTATGACAAAGACTATATTCTCGGAGAAGGAATTATCAAACCACTTTGATGCATCTCAAGTCTCCCCACTTGTTGTTTTGTTGGCATCTGAAGAACTACAAAAGTATTCTGGAAGAAGGGTTATTGGCCAATTATTCGAAGTTGGCGGTGGTTGGTGTGGGCAAACCAGATGGCAAAGAAGTTCCGGTTATGTTTCTATTAAAGAGACTATTGAACCGGAAGAAATTAAAGAAAATTGGAACCACATCACTGATTTCAGTCGCAACACTATCAACCCGAGCTCCACAGAGGAGTCTTCTATGGCAACCTTGCAAGCCGTGCAAAAAGCGCACTCTTCAAAGGAGTTGGATGATGGATTATTCAAGTACACTACCAAGGATTGTATCTTGTACAATTTAGGACTTGGATGCACAAGCAAAGAGCTTAAGTACACCTACGAGAATGATCCAGACTTCCAAGTTTTGCCCACGTTCGCCGTCATTCCATTTATGCAAGCTACTGCCACACTAGCTATGGACAATTTAGTCGATAACTTCAATTATGCAATGTTACTGCATGGAGAACAATATTTTAAGCTCTGCACGCCGACAATGCCAAGTAATGGAACTCTAAAGACACTTGCTAAACCTTTACAAGTACTTGACAAGAATGGTAAAGCCGCTTTAGTTGTTGGTGGCTTCGAAACTTATGACATTAAAACTAAGAAACTCATAGCTTATAACGAAGGATCGTTCTTCATCAGGGGCGCACATGTACCTCCAGAAAAGGAAGTGAGGGATGGGAAAAGAGCCAAGTTTGCTGTCCAAAATTTTGAAGTGCCACATGGAAAGGTACCAGATTTTGAGGCGGAGATTTCTACGAATAAAGATCAAGCCGCATTGTACAGGTTATCTGGCGATTTCAATCCTTTACATATCGATCCCACGCTAGCCAAAGCAGTTAAATTTCCTACGCCAATTCTGCATGGGCTTTGTACATTAGGTATTAGTGCGAAAGCATTGTTTGAACATTATGGTCCATATGAGGAGTTGAAAGTGAGATTTACCAATGTTGTTTTCCCAGGTGATACTCTAAAGGTTAAAGCTTGGAAGCAAGGCTCGGTTGTCGTTTTTCAAACAATTGATACGACCAGAAACGTCATTGTATTGGATAACGCCGCTGTAAAACTATCGCAGGCAAAATCTAAACTATAA","protein_sequence":"MPGNLSFKDRVVVITGAGGGLGKVYALAYASRGAKVVVNDLGGTLGGSGHNSKAADLVVDEIKKAGGIAVANYDSVNENGEKIIETAIKEFGRVDVLINNAGILRDVSFAKMTEREFASVVDVHLTGGYKLSRAAWPYMRSQKFGRIINTASPAGLFGNFGQANYSAAKMGLVGLAETLAKEGAKYNINVNSIAPLARSRMTENVLPPHILKQLGPEKIVPLVLYLTHESTKVSNSIFELAAGFFGQLRWERSSGQIFNPDPKTYTPEAILNKWKEITDYRDKPFNKTQHPYQLSDYNDLITKAKKLPPNEQGSVKIKSLCNKVVVVTGAGGGLGKSHAIWFARYGAKVVVNDIKDPFSVVEEINKLYGEGTAIPDSHDVVTEAPLIIQTAISKFQRVDILVNNAGILRDKSFLKMKDEEWFAVLKVHLFSTFSLSKAVWPIFTKQKSGFIINTTSTSGIYGNFGQANYAAAKAAILGFSKTIALEGAKRGIIVNVIAPHAETAMTKTIFSEKELSNHFDASQVSPLVVLLASEELQKYSGRRVIGQLFEVGGGWCGQTRWQRSSGYVSIKETIEPEEIKENWNHITDFSRNTINPSSTEESSMATLQAVQKAHSSKELDDGLFKYTTKDCILYNLGLGCTSKELKYTYENDPDFQVLPTFAVIPFMQATATLAMDNLVDNFNYAMLLHGEQYFKLCTPTMPSNGTLKTLAKPLQVLDKNGKAALVVGGFETYDIKTKKLIAYNEGSFFIRGAHVPPEKEVRDGKRAKFAVQNFEVPHGKVPDFEAEISTNKDQAALYRLSGDFNPLHIDPTLAKAVKFPTPILHGLCTLGISAKALFEHYGPYEELKVRFTNVVFPGDTLKVKAWKQGSVVVFQTIDTTRNVIVLDNAAVKLSQAKSKL"}]}