{"ymdb_id":"YMDB02316","created_at":"2012-06-08T21:51:35.000Z","updated_at":"2016-09-11T18:50:40.000Z","name":"3,4-dimethylenedioxy mandelic acid","cas":null,"state":null,"melting_point":null,"description":"3,4-Dimethylenedioxy mandelic acid belongs to the class of chemical entities known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.","experimental_water_solubility":null,"experimental_logp_hydrophobicity":null,"location":null,"synthesis_reference":null,"chebi_id":"35825","hmdb_id":null,"kegg_id":null,"pubchem_id":"119618","cs_id":"106803","foodb_id":null,"wikipedia_link":null,"biocyc_id":null,"iupac":"2-(2H-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid","traditional_iupac":"2H-1,3-benzodioxol-5-yl(hydroxy)acetic acid","logp":"0.5190691123333333","pka":"13.50792805755287","alogps_solubility":"4.98e+01 g/l","alogps_logp":"0.04","alogps_logs":"-0.60","acceptor_count":"5","donor_count":"2","rotatable_bond_count":"2","polar_surface_area":"75.99000000000001","refractivity":"44.47070000000001","polarizability":"17.905509221598642","formal_charge":"0","physiological_charge":"-1","pka_strongest_basic":"-4.137584367365174","pka_strongest_acidic":"2.9015543217632067","bioavailability":"1","number_of_rings":"2","rule_of_five":"1","ghose_filter":"1","veber_rule":"0","mddr_like_rule":"0","synonyms":["alpha-hydroxybenzeneacetic acid","Mandelsaeure"],"pathways":[],"growth_conditions":[],"references":[{"pubmed_id":17439666,"citation":"Castrillo, J. I., Zeef, L. A., Hoyle, D. C., Zhang, N., Hayes, A., Gardner, D. C., Cornell, M. J., Petty, J., Hakes, L., Wardleworth, L., Rash, B., Brown, M., Dunn, W. B., Broadhurst, D., O'Donoghue, K., Hester, S. S., Dunkley, T. P., Hart, S. R., Swainston, N., Li, P., Gaskell, S. J., Paton, N. W., Lilley, K. S., Kell, D. B., Oliver, S. G. (2007). \"Growth control of the eukaryote cell: a systems biology study in yeast.\" J Biol 6:4."}],"proteins":[]}