{"ymdb_id":"YMDB16186","created_at":"2016-09-12T18:21:17.000Z","updated_at":"2016-10-17T22:34:42.000Z","name":"Stearidonoyl CoA","cas":null,"state":"Solid","melting_point":null,"description":null,"experimental_water_solubility":null,"experimental_logp_hydrophobicity":null,"location":null,"synthesis_reference":null,"chebi_id":null,"hmdb_id":null,"kegg_id":null,"pubchem_id":null,"cs_id":null,"foodb_id":null,"wikipedia_link":null,"biocyc_id":null,"iupac":"{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid","traditional_iupac":"[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid","logp":"0.039760082185373635","pka":"1.9001207347761868","alogps_solubility":"7.79e-01 g/l","alogps_logp":"2.85","alogps_logs":"-3.12","acceptor_count":"17","donor_count":"9","rotatable_bond_count":"32","polar_surface_area":"363.6299999999999","refractivity":"250.31630000000004","polarizability":"98.65797483806848","formal_charge":"0","physiological_charge":"-4","pka_strongest_basic":"4.006053268556904","pka_strongest_acidic":"0.820978781339821","bioavailability":"0","number_of_rings":"3","rule_of_five":"0","ghose_filter":"0","veber_rule":"0","mddr_like_rule":"1","synonyms":[],"pathways":[{"name":"Cholesterol biosynthesis and metabolism CE(18:0)","kegg_map_id":null}],"growth_conditions":[],"references":[],"proteins":[]}