{"ymdb_id":"YMDB00497","created_at":"2011-05-29T18:23:48.000Z","updated_at":"2016-09-08T18:35:32.000Z","name":"4-Coumaroyl-CoA","cas":"119785-99-8","state":null,"melting_point":null,"description":"Coumaroyl-coenzyme A is a chemical compound used in chalcones production, a key compound in the flavonoids and stilbenoids biosynthesis pathways in plants.","experimental_water_solubility":null,"experimental_logp_hydrophobicity":null,"location":"mitochondrion;lipid particle;endoplasmic reticulum","synthesis_reference":null,"chebi_id":"15499","hmdb_id":null,"kegg_id":"C00223","pubchem_id":"6440013","cs_id":"24785406","foodb_id":null,"wikipedia_link":"Coumaroyl-CoA","biocyc_id":"P-COUMAROYL-COA","iupac":"{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-({2-[(2-{[3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid","traditional_iupac":"4-coumaroyl-coa","logp":"-3.5924191287675846","pka":"1.9001207229248211","alogps_solubility":"5.11e+00 g/l","alogps_logp":"0.36","alogps_logs":"-2.25","acceptor_count":"18","donor_count":"10","rotatable_bond_count":"22","polar_surface_area":"383.8599999999999","refractivity":"204.60509999999996","polarizability":"83.58550882092541","formal_charge":"0","physiological_charge":"-4","pka_strongest_basic":"4.006051873421032","pka_strongest_acidic":"0.820978780263871","bioavailability":"0","number_of_rings":"4","rule_of_five":"0","ghose_filter":"0","veber_rule":"0","mddr_like_rule":"1","synonyms":["4-Coumaroyl-CoA","4-Coumaroyl-coenzyme A","4-Hydroxycinnamoyl-CoA","p-Coumaroyl-CoA"],"pathways":[{"name":"Arginine and proline metabolism","kegg_map_id":"00330"},{"name":"Phenylalanine metabolism","kegg_map_id":"00360"},{"name":"Ubiquinone and other terpenoid-quinone biosynthesis","kegg_map_id":"00130"}],"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":[]}