{"ymdb_id":"YMDB00496","created_at":"2011-05-29T18:23:38.000Z","updated_at":"2016-09-08T18:35:32.000Z","name":"4-hydroxybenzoyl-CoA","cas":"27718-41-8","state":"Solid","melting_point":null,"description":"4-Hydroxybenzoyl-CoA is an intermediate in p-hydroxybenzoate biosynthesis.","experimental_water_solubility":null,"experimental_logp_hydrophobicity":null,"location":"mitochondrion;lipid particle;endoplasmic reticulum","synthesis_reference":null,"chebi_id":"15500","hmdb_id":"HMDB06467","kegg_id":"C02949","pubchem_id":"439862","cs_id":"24785373","foodb_id":null,"wikipedia_link":null,"biocyc_id":"CPD-201","iupac":"{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-[(2-{[2-(4-hydroxybenzoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid","traditional_iupac":"4-hydroxybenzoyl coenzyme A","logp":"-5.224601853758654","pka":"1.8334044552982194","alogps_solubility":"3.28e+00 g/l","alogps_logp":"0.01","alogps_logs":"-2.43","acceptor_count":"18","donor_count":"10","rotatable_bond_count":"21","polar_surface_area":"383.85999999999996","refractivity":"194.8594","polarizability":"79.89618342299363","formal_charge":"0","physiological_charge":"-4","pka_strongest_basic":"4.945959617701819","pka_strongest_acidic":"0.8252479560347554","bioavailability":"0","number_of_rings":"4","rule_of_five":"0","ghose_filter":"0","veber_rule":"0","mddr_like_rule":"1","synonyms":["4-Hydroxybenzoyl-CoA","4-Hydroxybenzoyl-coenzyme A","Coenzyme A, S-(4-hydroxybenzoate)","p-hydroxybenzoyl-CoA","p-hydroxybenzoyl-coenzyme A","S-(4-hydroxybenzoyl)-CoA"],"pathways":[{"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":[]}