{"ymdb_id":"YMDB01803","created_at":"2011-08-31T03:47:12.000Z","updated_at":"2016-09-08T18:37:09.000Z","name":"Vanillin","cas":"121-33-5","state":"Solid","melting_point":"81.5 oC","description":"Vanillin is a phenolic aldehyde that is found in the oak wood that is typically used to store fermenting wine. It is responsible for vanilla-like aromas. Vanillin is converted to Vanillic alcohol during fermenation by yeast Alcohol dehydrogenase.","experimental_water_solubility":"11 mg/mL at 25 oC [YALKOWSKY,SH \u0026 DANNENFELSER,RM (1992)]","experimental_logp_hydrophobicity":"1.21 [HANSCH,C ET AL. (1995)]","location":null,"synthesis_reference":null,"chebi_id":"18346","hmdb_id":"HMDB12308","kegg_id":"C00755","pubchem_id":"1183","cs_id":"13860434","foodb_id":null,"wikipedia_link":null,"biocyc_id":null,"iupac":"4-hydroxy-3-methoxybenzaldehyde","traditional_iupac":"vanillin","logp":"1.224511573333333","pka":null,"alogps_solubility":"5.05e+00 g/l","alogps_logp":"1.31","alogps_logs":"-1.48","acceptor_count":"3","donor_count":"1","rotatable_bond_count":"2","polar_surface_area":"46.53","refractivity":"41.0861","polarizability":"14.81738516647897","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-4.895506955382694","pka_strongest_acidic":"7.807246236597697","bioavailability":"1","number_of_rings":"1","rule_of_five":"1","ghose_filter":"0","veber_rule":"0","mddr_like_rule":"0","synonyms":["4-Hydroxy-3-methoxybenzaldehyde","5-Bromovanillin","5-Chlorovanillin","Vanillaldehyde","Vanillin, sodium salt"],"pathways":[],"growth_conditions":[],"references":[{"pubmed_id":17616208,"citation":"Loscos, N., Hernandez-Orte, P., Cacho, J., Ferreira, V. (2007). \"Release and formation of varietal aroma compounds during alcoholic fermentation from nonfloral grape odorless flavor precursors fractions.\" J Agric Food Chem 55:6674-6684."},{"pubmed_id":null,"citation":"Chatonnet, P., Dubourdieu, D., \u0026 Boidron, J. N. (1992a) Incidence des conditions de fermentation et d’elevage des vins blanc secs en barriques sur leur composition en substances cedees par le bois de chene. Science des Aliments, 12, 665–685."}],"proteins":[]}