1.02010-04-08 22:14:48 UTC2019-11-26 03:18:29 UTCFDB020110Gallocatechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechinFound in barley[Gallocatechin-(4alpha->8)]2-gallocatechinGallocatechin(4a->8)gallocatechin(4a->8)gallocatechinC45H38O21914.7706914.190558278(2R,3S,4R)-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol(2R,3S,4R)-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol87402-90-2O[C@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C([C@H]1[C@H](O)[C@H](OC3=C1C(O)=CC(O)=C3[C@H]1[C@H](O)[C@H](OC3=C1C(O)=CC(O)=C3)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1)=C(O)C=C2OInChI=1S/C45H38O21/c46-15-7-18(48)30-29(8-15)64-42(13-3-24(54)37(60)25(55)4-13)39(62)34(30)32-20(50)11-21(51)33-35(40(63)43(66-45(32)33)14-5-26(56)38(61)27(57)6-14)31-19(49)10-17(47)16-9-28(58)41(65-44(16)31)12-1-22(52)36(59)23(53)2-12/h1-8,10-11,28,34-35,39-43,46-63H,9H2/t28-,34-,35+,39-,40-,41+,42+,43+/m0/s1NVTLDVSBUJGIAD-QHBXHTPSSA-N belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.Biflavonoids and polyflavonoidsOrganic compoundsPhenylpropanoids and polyketidesFlavonoidsBiflavonoids and polyflavonoidsAromatic heteropolycyclic compounds1-benzopyrans1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoids3'-hydroxyflavonoids3-hydroxyflavonoids4'-hydroxyflavonoids5-hydroxyflavonoids7-hydroxyflavonoidsAlkyl aryl ethersB-type proanthocyanidinsBenzene and substituted derivativesC-type proanthocyanidinsEpigallocatechinsHydrocarbon derivativesOxacyclic compoundsPolyolsPyrogallols and derivativesSecondary alcohols1-benzopyran1-hydroxy-2-unsubstituted benzenoid1-hydroxy-4-unsubstituted benzenoid3'-hydroxyflavonoid3-hydroxyflavonoid4'-hydroxyflavonoid5-hydroxyflavonoid7-hydroxyflavonoidAlcoholAlkyl aryl etherAromatic heteropolycyclic compoundB-type proanthocyanidinBenzenetriolBenzenoidBenzopyranBi- and polyflavonoid skeletonC-type proanthocyanidinCatechinChromaneEpigallocatechinEtherFlavanFlavan-3-olHydrocarbon derivativeHydroxyflavonoidMonocyclic benzene moietyOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacyclePhenolPolyolProanthocyanidinPyrogallol derivativeSecondary alcohollogp3.03logs-3.35solubility4.08e-01 g/llogp3.53pka_strongest_acidic8.38pka_strongest_basic-6iupac(2R,3S,4R)-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triolaverage_mass914.7706mono_mass914.190558278smilesO[C@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C([C@H]1[C@H](O)[C@H](OC3=C1C(O)=CC(O)=C3[C@H]1[C@H](O)[C@H](OC3=C1C(O)=CC(O)=C3)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1)=C(O)C=C2OformulaC45H38O21inchiInChI=1S/C45H38O21/c46-15-7-18(48)30-29(8-15)64-42(13-3-24(54)37(60)25(55)4-13)39(62)34(30)32-20(50)11-21(51)33-35(40(63)43(66-45(32)33)14-5-26(56)38(61)27(57)6-14)31-19(49)10-17(47)16-9-28(58)41(65-44(16)31)12-1-22(52)36(59)23(53)2-12/h1-8,10-11,28,34-35,39-43,46-63H,9H2/t28-,34-,35+,39-,40-,41+,42+,43+/m0/s1inchikeyNVTLDVSBUJGIAD-QHBXHTPSSA-Npolar_surface_area391.83refractivity224.96polarizability89.38rotatable_bond_count5acceptor_count21donor_count18physiological_charge0formal_charge0Specdb::MsMs311308Specdb::MsMs311309Specdb::MsMs311310Specdb::MsMs356242Specdb::MsMs356243Specdb::MsMs356244Specdb::MsMs3049556Specdb::MsMs3049557Specdb::MsMs3049558Specdb::MsMs3117512Specdb::MsMs3117513Specdb::MsMs3117514HMDB40378#<Reference:0x0000555675da4500>BarleyType 1specificHordeum vulgare4513BlackcurrantType 1specificRibes nigrum78511Breakfast cerealType 2specificCereals and cereal productsUnknowngenericanti inflammatory370A substance that reduces or suppresses inflammation.