1.0 2010-04-08 22:09:41 UTC 2019-11-26 03:05:03 UTC FDB011528 (S)-Valerianine Alkaloid from roots of Valeriana officinalis (valerian). (S)-Valerianine is found in tea, fats and oils, and herbs and spices. Valerianine C11H15NO 177.2429 177.115364107 4-(methoxymethyl)-7-methyl-5H,6H,7H-cyclopenta[c]pyridine 4-(methoxymethyl)-7-methyl-5H,6H,7H-cyclopenta[c]pyridine 30634-66-3 COCC1=C2CCC(C)C2=CN=C1 InChI=1S/C11H15NO/c1-8-3-4-10-9(7-13-2)5-12-6-11(8)10/h5-6,8H,3-4,7H2,1-2H3 ZRJLCVQCZVXUFB-UHFFFAOYSA-N belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. Pyridines and derivatives Organic compounds Organoheterocyclic compounds Pyridines and derivatives Aromatic heteropolycyclic compounds Azacyclic compounds Dialkyl ethers Heteroaromatic compounds Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Aromatic heteropolycyclic compound Azacycle Dialkyl ether Ether Heteroaromatic compound Hydrocarbon derivative Organic nitrogen compound Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyridine logp 1.96 ALOGPS logs -1.76 ALOGPS solubility 3.10e+00 g/l ALOGPS logp 1.93 ChemAxon pka_strongest_basic 5.77 ChemAxon iupac 4-(methoxymethyl)-7-methyl-5H,6H,7H-cyclopenta[c]pyridine ChemAxon average_mass 177.2429 ChemAxon mono_mass 177.115364107 ChemAxon smiles COCC1=C2CCC(C)C2=CN=C1 ChemAxon formula C11H15NO ChemAxon inchi InChI=1S/C11H15NO/c1-8-3-4-10-9(7-13-2)5-12-6-11(8)10/h5-6,8H,3-4,7H2,1-2H3 ChemAxon inchikey ZRJLCVQCZVXUFB-UHFFFAOYSA-N ChemAxon polar_surface_area 22.12 ChemAxon refractivity 52.9 ChemAxon polarizability 20.41 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20604 Specdb::CMs 146184 Specdb::MsIr 6105 Specdb::MsIr 6106 Specdb::MsMs 43542 Specdb::MsMs 43543 Specdb::MsMs 43544 Specdb::MsMs 112848 Specdb::MsMs 112849 Specdb::MsMs 112850 Specdb::MsMs 2438857 Specdb::MsMs 2438858 Specdb::MsMs 2438859 Specdb::MsMs 2523855 Specdb::MsMs 2523856 Specdb::MsMs 2523857 Specdb::NmrOneD 120178 Specdb::NmrOneD 120179 Specdb::NmrOneD 120180 Specdb::NmrOneD 120181 Specdb::NmrOneD 120182 Specdb::NmrOneD 120183 Specdb::NmrOneD 120184 Specdb::NmrOneD 120185 Specdb::NmrOneD 120186 Specdb::NmrOneD 120187 Specdb::NmrOneD 120188 Specdb::NmrOneD 120189 Specdb::NmrOneD 120190 Specdb::NmrOneD 120191 Specdb::NmrOneD 120192 Specdb::NmrOneD 120193 Specdb::NmrOneD 120194 Specdb::NmrOneD 120195 Specdb::NmrOneD 120196 Specdb::NmrOneD 120197 HMDB33484 #<Reference:0x000055ce31ab0270> 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