{"ymdb_id":"YMDB01806","created_at":"2011-08-31T03:47:23.000Z","updated_at":"2016-09-08T18:37:09.000Z","name":"Vitisin B","cas":null,"state":null,"melting_point":null,"description":"Vitisin B is a vitisin, a type of pyranoanthocyanin. Vitisins are the product of the chemical condensation between grape anthocyanins (mainly malvidin-3-O-glucoside), and the glycolytic metabolites acetaldehyde and pyruvic acid that are released by yeasts during fermentation. Pyranoanthocyanins are important pigments for the color of ageing wine. [PMID: 17303275]","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":"11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5,9(13),10-pentaen-2-ium","traditional_iupac":"11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5,9(13),10-pentaen-2-ium","logp":"-0.5975632679999991","pka":"9.431110458074302","alogps_solubility":"3.46e-01 g/l","alogps_logp":"1.63","alogps_logs":"-3.20","acceptor_count":"11","donor_count":"7","rotatable_bond_count":"6","polar_surface_area":"181.11999999999998","refractivity":"139.9427","polarizability":"51.053666128768306","formal_charge":"1","physiological_charge":"0","pka_strongest_basic":"-2.981092357441951","pka_strongest_acidic":"8.755309535574353","bioavailability":"0","number_of_rings":"5","rule_of_five":"0","ghose_filter":"0","veber_rule":"0","mddr_like_rule":"1","synonyms":[],"pathways":[],"growth_conditions":[],"references":[],"proteins":[]}