2.0 2012-08-09 09:16:18 -0600 2015-09-13 12:56:17 -0600 ECMDB21457 M2MDB001852 4-Hydroxybenzyl alcohol 4-hydroxybenzyl alcohol is the cleavage product produced during the biosynthesis of the thiazole moiety of thiamine from tyrosine as part of the thiamine biosynthesis pathway. (PMID 369616, EcoCyc) 4-(Hydroxymethyl)phenol 4-(hydroxymethyl)phenol (ACD/Name 4.0) 4-hydroxybenzenemethanol 4-Hydroxybenzylalcohol 4-Methylolphenol 4-Methylophenol A-hydroxy-p-cresol Alpha-hydroxy-p-cresol B4-hydroxy-enzenemethanol Gastrodigenin P-(hydroxymethyl)phenol P-hydroxy-Benzyl alcohol P-Hydroxybenzyl alcohol P-Methylolphenol Para-Hydroxybenzyl alcohol α-Hydroxy-P-cresol C7H8O2 124.1372 124.0524295 4-(hydroxymethyl)phenol P-hydroxybenzyl alcohol 623-05-2 OCC1=CC=C(O)C=C1 InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2 BVJSUAQZOZWCKN-UHFFFAOYSA-N Solid logp 0.53 ALOGPS logs -0.32 ALOGPS solubility 5.98e+01 g/l ALOGPS melting_point 124.5 oC logp 0.9 ChemAxon pka_strongest_acidic 9.48 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 4-(hydroxymethyl)phenol ChemAxon average_mass 124.1372 ChemAxon mono_mass 124.0524295 ChemAxon smiles OCC1=CC=C(O)C=C1 ChemAxon formula C7H8O2 ChemAxon inchi InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2 ChemAxon inchikey BVJSUAQZOZWCKN-UHFFFAOYSA-N ChemAxon polar_surface_area 40.46 ChemAxon refractivity 34.85 ChemAxon polarizability 12.86 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 2 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22206 Specdb::CMs 29172 Specdb::CMs 30075 Specdb::CMs 30168 Specdb::CMs 30257 Specdb::CMs 30452 Specdb::CMs 30817 Specdb::CMs 39777 Specdb::CMs 99977 Specdb::CMs 99978 Specdb::CMs 99979 Specdb::CMs 99980 Specdb::CMs 99981 Specdb::CMs 99982 Specdb::CMs 157499 Specdb::NmrOneD 94172 Specdb::NmrOneD 94173 Specdb::NmrOneD 94174 Specdb::NmrOneD 94175 Specdb::NmrOneD 94176 Specdb::NmrOneD 94177 Specdb::NmrOneD 94178 Specdb::NmrOneD 94179 Specdb::NmrOneD 94180 Specdb::NmrOneD 94181 Specdb::NmrOneD 94182 Specdb::NmrOneD 94183 Specdb::NmrOneD 94184 Specdb::NmrOneD 94185 Specdb::NmrOneD 94186 Specdb::NmrOneD 94187 Specdb::NmrOneD 94188 Specdb::NmrOneD 94189 Specdb::NmrOneD 94190 Specdb::NmrOneD 94191 Specdb::MsMs 23729 Specdb::MsMs 23730 Specdb::MsMs 23731 Specdb::MsMs 30527 Specdb::MsMs 30528 Specdb::MsMs 30529 Specdb::MsMs 2466587 Specdb::MsMs 2466588 Specdb::MsMs 2466589 Specdb::MsMs 2495885 Specdb::MsMs 2495886 Specdb::MsMs 2495887 HMDB11724 125 122 C17467 4-HYDROXY-BENZYL-ALCOHOL van der Werf, M. J., Overkamp, K. M., Muilwijk, B., Coulier, L., Hankemeier, T. (2007). "Microbial metabolomics: toward a platform with full metabolome coverage." Anal Biochem 370:17-25. 17765195 White, R. H. (1979). "4-Hydroxybenzyl alcohol. A metabolite produced during the biosynthesis of thiamine in Escherichia coli." Biochim Biophys Acta 583:55-62. 369616 Nair B: Final report on the safety assessment of Benzyl Alcohol, Benzoic Acid, and Sodium Benzoate. Int J Toxicol. 2001;20 Suppl 3:23-50. 11766131 http://hmdb.ca/system/metabolites/msds/000/010/449/original/HMDB11724.pdf?1358893211 Dehydroglycine synthase P30140 THIH_ECOLI thiH http://ecmdb.ca/proteins/P30140.xml