{"ymdb_id":"YMDB01738","created_at":"2011-08-31T03:40:55.000Z","updated_at":"2016-09-08T18:37:04.000Z","name":"Malvidin glucoside-ethyl-catechin","cas":null,"state":null,"melting_point":null,"description":"Malvidin glucoside-ethyl-catechin is a flavanol-anthocyanin adduct, a type of pyranoanthocyanin. Flavanol-anthocyanin adducts are formed during wine ageing through reactions between anthocyanins and tannins present in grape, with yeast metabolites such as acetaldehyde. Acetaldehyde-induced reactions yield ethyl-linked species such as malvidin glucoside-ethyl-catechin. [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":"8-{1-[7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]ethyl}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium","traditional_iupac":"8-{1-[7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]ethyl}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium","logp":"2.9246","pka":"6.827875717654048","alogps_solubility":"9.23e-02 g/l","alogps_logp":"3.03","alogps_logs":"-3.96","acceptor_count":"16","donor_count":"12","rotatable_bond_count":"9","polar_surface_area":"292.81999999999994","refractivity":"213.1307","polarizability":"79.51078364652325","formal_charge":"1","physiological_charge":"-1","pka_strongest_basic":"-3.9543069127019104","pka_strongest_acidic":"5.987881851785763","bioavailability":"0","number_of_rings":"7","rule_of_five":"0","ghose_filter":"0","veber_rule":"0","mddr_like_rule":"1","synonyms":[],"pathways":[],"growth_conditions":[],"references":[],"proteins":[]}