1.02010-04-08 22:10:01 UTC2019-11-26 03:06:19 UTCFDB012168ScopolinScopolin is a member of the class of compounds known as coumarin glycosides. Coumarin glycosides are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety. Scopolin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Scopolin can be found in a number of food items such as sweet potato, oat, wild celery, and potato, which makes scopolin a potential biomarker for the consumption of these food products. Scopolin is a glucoside of scopoletin formed by the action of the enzyme scopoletin glucosyltransferase .MurrayinScopoletin 7-glucosideScopolinScopolosideC16H18O9354.3087354.0950821746-methoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one6-methoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-one531-44-2COC1=CC2=C(OC(=O)C=C2)C=C1OC1OC(CO)C(O)C(O)C1OInChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3SGTCGCCQZOUMJJ-UHFFFAOYSA-N belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety.Coumarin glycosidesOrganic compoundsPhenylpropanoids and polyketidesCoumarins and derivativesCoumarin glycosidesAromatic heteropolycyclic compounds1-benzopyransAcetalsAlkyl aryl ethersAnisolesHeteroaromatic compoundsHexosesHydrocarbon derivativesLactonesO-glycosyl compoundsOrganic oxidesOxacyclic compoundsOxanesPhenolic glycosidesPolyolsPrimary alcoholsPyranones and derivativesSecondary alcohols1-benzopyranAcetalAlcoholAlkyl aryl etherAnisoleAromatic heteropolycyclic compoundBenzenoidBenzopyranCoumarin o-glycosideCoumarin-7-o-glycosideEtherGlycosyl compoundHeteroaromatic compoundHexose monosaccharideHydrocarbon derivativeLactoneMonosaccharideO-glycosyl compoundOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacycleOxanePhenolic glycosidePolyolPrimary alcoholPyranPyranoneSecondary alcohola small moleculelogp-0.56logs-1.80solubility5.61e+00 g/lmelting_pointMp 217-219°logp-0.95pka_strongest_acidic12.2pka_strongest_basic-3iupac6-methoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-oneaverage_mass354.3087mono_mass354.095082174smilesCOC1=CC2=C(OC(=O)C=C2)C=C1OC1OC(CO)C(O)C(O)C1OformulaC16H18O9inchiInChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3inchikeySGTCGCCQZOUMJJ-UHFFFAOYSA-Npolar_surface_area134.91refractivity82.14polarizability33.65rotatable_bond_count4acceptor_count8donor_count4physiological_charge0formal_charge0Specdb::MsMs48375Specdb::MsMs48376Specdb::MsMs48377Specdb::MsMs112599Specdb::MsMs112600Specdb::MsMs112601Specdb::MsMs3605308Specdb::MsMs3605309Specdb::MsMs3605310Specdb::MsMs3605311Specdb::MsMs3605312Specdb::MsMs360531316065OatType 1specificAvena sativa4498PotatoType 1specificSolanum tuberosum4113Roman camomileType 1specificChamaemelum nobile99037Sweet potatoType 1specificIpomoea batatas4120Wild celeryType 1specificApium graveolens4045anti cholinergic183Any drug used for its actions on cholinergic systems. Included here are agonists and antagonists, drugs that affect the life cycle of acetylcholine, and drugs that affect the survival of cholinergic neurons.broncho elaxant740Any substance introduced into a living organism with therapeutic or diagnostic purpose.central nervous system depressant812A class of drugs producing both physiological and psychological effects through a variety of mechanisms involving the central nervous system.