1.02010-04-08 22:15:43 UTC2018-05-29 01:51:29 UTCFDB0214793'-MethylcatechinConstituent of Pinus sylvestris (Scotch pine)3'-Methylcatechin3'-O-MethylcatechinC16H16O6304.2946304.094688244(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triolcatechin-3'-methyl ether1882-26-4COC1=C(O)C=CC(=C1)[C@H]1OC2=C(C[C@@H]1O)C(O)=CC(O)=C2InChI=1S/C16H16O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16+/m0/s1NJHJXXLBWQXMRO-XJKSGUPXSA-N belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-tiol.CatechinsOrganic compoundsPhenylpropanoids and polyketidesFlavonoidsFlavansAromatic heteropolycyclic compounds1-benzopyrans1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoids3'-O-methylated flavonoids3-hydroxyflavonoids4'-hydroxyflavonoids5-hydroxyflavonoids7-hydroxyflavonoidsAlkyl aryl ethersAnisolesHydrocarbon derivativesMethoxybenzenesMethoxyphenolsOxacyclic compoundsPhenoxy compoundsPolyolsSecondary alcohols1-benzopyran1-hydroxy-2-unsubstituted benzenoid1-hydroxy-4-unsubstituted benzenoid3-hydroxyflavonoid3p-methoxyflavonoid-skeleton4'-hydroxyflavonoid5-hydroxyflavonoid7-hydroxyflavonoidAlcoholAlkyl aryl etherAnisoleAromatic heteropolycyclic compoundBenzenoidBenzopyranCatechinChromaneEtherHydrocarbon derivativeHydroxyflavonoidMethoxybenzeneMethoxyphenolMonocyclic benzene moietyOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacyclePhenolPhenol etherPhenoxy compoundPolyolSecondary alcoholFlavans, Flavanols and Leucoanthocyanidinslogp1.30logs-2.97solubility3.25e-01 g/llogp1.94pka_strongest_acidic9.31pka_strongest_basic-3.3iupac(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triolaverage_mass304.2946mono_mass304.094688244smilesCOC1=C(O)C=CC(=C1)[C@H]1OC2=C(C[C@@H]1O)C(O)=CC(O)=C2formulaC16H16O6inchiInChI=1S/C16H16O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16+/m0/s1inchikeyNJHJXXLBWQXMRO-XJKSGUPXSA-Npolar_surface_area99.38refractivity78.48polarizability31.01rotatable_bond_count2acceptor_count6donor_count4physiological_charge0formal_charge0Specdb::MsMs300100Specdb::MsMs300101Specdb::MsMs300102Specdb::MsMs342286Specdb::MsMs342287Specdb::MsMs342288Specdb::CMs15381Specdb::CMs47353HMDB41507#<Reference:0x0000555674d820a0>