1.0 2010-04-08 22:10:04 UTC 2019-11-26 03:06:29 UTC FDB012261 Isosalicin Isolated from flowers of Filipendula ulmaria (meadowsweet). Isosalicin is found in tea and alcoholic beverages. 1-Methyl-4-cyanobenzene 4-Cyanotoluene 4-Methyl-benzonitrile 4-methylbenzonitrile 4-Methylcyanobenzene 4-Toluenkarbonitril 4-Tolunitrile Benzonitrile, 4-methyl- Nitril kyseliny p-toluylove P-cyanotoluene P-methylbenzonitrile P-toluenenitrile P-toluic nitrile P-tolunitril P-tolunitrile P-toluonitrile P-tolylnitrile C13H18O7 286.2778 286.10525293 2-(hydroxymethyl)-6-[(2-hydroxyphenyl)methoxy]oxane-3,4,5-triol 2-(hydroxymethyl)-6-[(2-hydroxyphenyl)methoxy]oxane-3,4,5-triol 7724-09-6 OCC1OC(OCC2=CC=CC=C2O)C(O)C(O)C1O InChI=1S/C13H18O7/c14-5-9-10(16)11(17)12(18)13(20-9)19-6-7-3-1-2-4-8(7)15/h1-4,9-18H,5-6H2 VBSPBYNZPRRGSB-UHFFFAOYSA-N belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. O-glycosyl compounds Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aromatic heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Benzene and substituted derivatives Hydrocarbon derivatives Monosaccharides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acetal Alcohol Aromatic heteromonocyclic compound Benzenoid Hydrocarbon derivative Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organoheterocyclic compound Oxacycle Oxane Phenol Polyol Primary alcohol Secondary alcohol logp -1.44 ALOGPS logs -1.04 ALOGPS solubility 2.59e+01 g/l ALOGPS melting_point Mp 66-68° logp -0.87 ChemAxon pka_strongest_acidic 9.12 ChemAxon pka_strongest_basic -3 ChemAxon iupac 2-(hydroxymethyl)-6-[(2-hydroxyphenyl)methoxy]oxane-3,4,5-triol ChemAxon average_mass 286.2778 ChemAxon mono_mass 286.10525293 ChemAxon smiles OCC1OC(OCC2=CC=CC=C2O)C(O)C(O)C1O ChemAxon formula C13H18O7 ChemAxon inchi InChI=1S/C13H18O7/c14-5-9-10(16)11(17)12(18)13(20-9)19-6-7-3-1-2-4-8(7)15/h1-4,9-18H,5-6H2 ChemAxon inchikey VBSPBYNZPRRGSB-UHFFFAOYSA-N ChemAxon polar_surface_area 119.61 ChemAxon refractivity 67.27 ChemAxon polarizability 28.26 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 7 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20248 Specdb::CMs 43658 Specdb::CMs 136437 Specdb::CMs 144171 Specdb::MsMs 105846 Specdb::MsMs 105847 Specdb::MsMs 105848 Specdb::MsMs 172455 Specdb::MsMs 172456 Specdb::MsMs 172457 Specdb::MsMs 2777000 Specdb::MsMs 2777001 Specdb::MsMs 2777002 Specdb::MsMs 2902356 Specdb::MsMs 2902357 Specdb::MsMs 2902358 Specdb::NmrOneD 124078 Specdb::NmrOneD 124079 Specdb::NmrOneD 124080 Specdb::NmrOneD 124081 Specdb::NmrOneD 124082 Specdb::NmrOneD 124083 Specdb::NmrOneD 124084 Specdb::NmrOneD 124085 Specdb::NmrOneD 124086 Specdb::NmrOneD 124087 Specdb::NmrOneD 124088 Specdb::NmrOneD 124089 Specdb::NmrOneD 124090 Specdb::NmrOneD 124091 Specdb::NmrOneD 124092 Specdb::NmrOneD 124093 Specdb::NmrOneD 124094 Specdb::NmrOneD 124095 Specdb::NmrOneD 124096 Specdb::NmrOneD 124097 HMDB34023 #<Reference:0x000055ce32483c48> Alcoholic beverages Unknown generic Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442