1.0 2010-04-08 22:09:41 UTC 2019-11-26 03:05:03 UTC FDB011527 6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium Minor alkaloid from the roots of Valeriana officinalis (valerian). 6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium is found in tea, fats and oils, and herbs and spices. C18H22NO2 284.3728 284.165053953 4-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethyl]-7-methyl-5H,6H,7H-cyclopenta[c]pyridin-2-ium 4-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethyl]-7-methyl-5H,6H,7H-cyclopenta[c]pyridin-2-ium 15794-93-1 CC1CCC2=C(CO)C=[N+](CCC3=CC=C(O)C=C3)C=C12 InChI=1S/C18H21NO2/c1-13-2-7-17-15(12-20)10-19(11-18(13)17)9-8-14-3-5-16(21)6-4-14/h3-6,10-11,13,20H,2,7-9,12H2,1H3/p+1 XLWXLZKPQFKGJS-UHFFFAOYSA-O belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. 1-hydroxy-2-unsubstituted benzenoids Organic compounds Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Aromatic heteropolycyclic compounds Aromatic alcohols Azacyclic compounds Benzene and substituted derivatives Heteroaromatic compounds Hydrocarbon derivatives Organic cations Organonitrogen compounds Organopnictogen compounds Primary alcohols Pyridinium derivatives 1-hydroxy-2-unsubstituted benzenoid Alcohol Aromatic alcohol Aromatic heteropolycyclic compound Azacycle Heteroaromatic compound Hydrocarbon derivative Monocyclic benzene moiety Organic cation Organic nitrogen compound Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary alcohol Pyridine Pyridinium logp -1.44 ALOGPS logs -5.35 ALOGPS solubility 1.42e-03 g/l ALOGPS logp -0.95 ChemAxon pka_strongest_acidic 10.03 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac 4-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethyl]-7-methyl-5H,6H,7H-cyclopenta[c]pyridin-2-ium ChemAxon average_mass 284.3728 ChemAxon mono_mass 284.165053953 ChemAxon smiles CC1CCC2=C(CO)C=[N+](CCC3=CC=C(O)C=C3)C=C12 ChemAxon formula C18H22NO2 ChemAxon inchi InChI=1S/C18H21NO2/c1-13-2-7-17-15(12-20)10-19(11-18(13)17)9-8-14-3-5-16(21)6-4-14/h3-6,10-11,13,20H,2,7-9,12H2,1H3/p+1 ChemAxon inchikey XLWXLZKPQFKGJS-UHFFFAOYSA-O ChemAxon polar_surface_area 44.34 ChemAxon refractivity 85.65 ChemAxon polarizability 33.12 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 2 ChemAxon donor_count 2 ChemAxon physiological_charge 1 ChemAxon formal_charge 1 ChemAxon Specdb::CMs 16856 Specdb::CMs 43319 Specdb::CMs 172462 Specdb::MsMs 91179 Specdb::MsMs 91180 Specdb::MsMs 91181 Specdb::MsMs 154515 Specdb::MsMs 154516 Specdb::MsMs 154517 Specdb::MsMs 2503526 Specdb::MsMs 2503527 Specdb::MsMs 2503528 Specdb::NmrOneD 120158 Specdb::NmrOneD 120159 Specdb::NmrOneD 120160 Specdb::NmrOneD 120161 Specdb::NmrOneD 120162 Specdb::NmrOneD 120163 Specdb::NmrOneD 120164 Specdb::NmrOneD 120165 Specdb::NmrOneD 120166 Specdb::NmrOneD 120167 Specdb::NmrOneD 120168 Specdb::NmrOneD 120169 Specdb::NmrOneD 120170 Specdb::NmrOneD 120171 Specdb::NmrOneD 120172 Specdb::NmrOneD 120173 Specdb::NmrOneD 120174 Specdb::NmrOneD 120175 Specdb::NmrOneD 120176 Specdb::NmrOneD 120177 HMDB33483 #<Reference:0x000055ce32008588> Black tea Type 1 Fats and oils Unknown generic Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442