{"ymdb_id":"YMDB01093","created_at":"2011-07-21T17:08:48.000Z","updated_at":"2016-09-08T18:36:16.000Z","name":"thiamine(1+) diphosphate(1-)","cas":null,"state":null,"melting_point":null,"description":"Thiamine pyrophosphate (ThDP) is one of the five known natural thiamine phosphate derivatives. Thiamine (vitamin B1) is the transport form of the vitamin, while the phosphorylated derivatives are the active forms. Thiamine pyrophosphate serves as a cofactor for several enzymes involved primarily in carbohydrate catabolism.","experimental_water_solubility":null,"experimental_logp_hydrophobicity":null,"location":"mitochondrion;extracellular;cytoplasm","synthesis_reference":null,"chebi_id":"45931","hmdb_id":null,"kegg_id":null,"pubchem_id":null,"cs_id":"5238","foodb_id":null,"wikipedia_link":null,"biocyc_id":"THIAMINE-PYROPHOSPHATE","iupac":"3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(hydrogen phosphonatooxy)(hydroxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium","traditional_iupac":"thiamin diphosphate","logp":"-5.811121942051653","pka":"3.1978567042362194","alogps_solubility":"3.72e-01 g/l","alogps_logp":"-1.21","alogps_logs":"-3.11","acceptor_count":"8","donor_count":"3","rotatable_bond_count":"8","polar_surface_area":"171.8","refractivity":"94.0238","polarizability":"35.85201507296577","formal_charge":"0","physiological_charge":"-1","pka_strongest_basic":"5.534004899065843","pka_strongest_acidic":"1.778305935861734","bioavailability":"1","number_of_rings":"2","rule_of_five":"1","ghose_filter":"0","veber_rule":"0","mddr_like_rule":"0","synonyms":["cocarboxylase","Thaimine pyrophosphate","thiamin diphosphate","thiamin pyrophosphate","thiamin-PPi","thiamine diphosphate","Thiamine pyrophosphate","Thiamine pyrophosphic acid","thiamine-PPi","thiamine-pyrophosphate","ThPP","TPP","tpp, thpp"],"pathways":[{"name":"Citric Acid Cycle","kegg_map_id":null},{"name":"Citric Acid Cycle 1434561204","kegg_map_id":null},{"name":"TCA Cycle","kegg_map_id":null},{"name":"Pyruvate metabolism","kegg_map_id":"00620"},{"name":"Vitamin B1/Thiamine metabolism","kegg_map_id":null}],"growth_conditions":[],"references":[],"proteins":[]}