1.0 2010-04-08 22:13:16 UTC 2019-11-26 03:15:07 UTC FDB017717 Gallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin Isolated from barley (Hordeum vulgare) seeds. Gallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin is found in barley and cereals and cereal products. Gallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin Gallocatechin(4a->8)catechin(4a->8)catechin C45H38O19 882.7718 882.200729034 2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 79127-37-0 OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C(C1C(O)C(OC3=C(C4C(O)C(OC5=CC(O)=CC(O)=C45)C4=CC(O)=C(O)C(O)=C4)C(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C(O)C=C2O InChI=1S/C45H38O19/c46-17-9-24(52)32-31(10-17)62-43(16-7-28(56)38(59)29(57)8-16)39(60)36(32)34-26(54)13-27(55)35-37(40(61)42(64-45(34)35)15-2-4-20(48)23(51)6-15)33-25(53)12-21(49)18-11-30(58)41(63-44(18)33)14-1-3-19(47)22(50)5-14/h1-10,12-13,30,36-37,39-43,46-61H,11H2 RGJAJCOCOZWPNI-UHFFFAOYSA-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 polyflavonoids Organic compounds Phenylpropanoids and polyketides Flavonoids Biflavonoids and polyflavonoids Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 3-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Alkyl aryl ethers B-type proanthocyanidins Benzene and substituted derivatives C-type proanthocyanidins Catechols Epigallocatechins Hydrocarbon derivatives Oxacyclic compounds Polyols Pyrogallols and derivatives Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 3-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound B-type proanthocyanidin Benzenetriol Benzenoid Benzopyran Bi- and polyflavonoid skeleton C-type proanthocyanidin Catechin Catechol Chromane Epigallocatechin Ether Flavan Flavan-3-ol Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Polyol Proanthocyanidin Pyrogallol derivative Secondary alcohol logp 3.24 ALOGPS logs -3.44 ALOGPS solubility 3.21e-01 g/l ALOGPS logp 4.13 ChemAxon pka_strongest_acidic 8.53 ChemAxon pka_strongest_basic -5.2 ChemAxon iupac 2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol ChemAxon average_mass 882.7718 ChemAxon mono_mass 882.200729034 ChemAxon smiles OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C(C1C(O)C(OC3=C(C4C(O)C(OC5=CC(O)=CC(O)=C45)C4=CC(O)=C(O)C(O)=C4)C(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C(O)C=C2O ChemAxon formula C45H38O19 ChemAxon inchi InChI=1S/C45H38O19/c46-17-9-24(52)32-31(10-17)62-43(16-7-28(56)38(59)29(57)8-16)39(60)36(32)34-26(54)13-27(55)35-37(40(61)42(64-45(34)35)15-2-4-20(48)23(51)6-15)33-25(53)12-21(49)18-11-30(58)41(63-44(18)33)14-1-3-19(47)22(50)5-14/h1-10,12-13,30,36-37,39-43,46-61H,11H2 ChemAxon inchikey RGJAJCOCOZWPNI-UHFFFAOYSA-N ChemAxon polar_surface_area 351.37 ChemAxon refractivity 221 ChemAxon polarizability 84.11 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 19 ChemAxon donor_count 16 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 93606 Specdb::MsMs 93607 Specdb::MsMs 93608 Specdb::MsMs 157404 Specdb::MsMs 157405 Specdb::MsMs 157406 Specdb::MsMs 3045412 Specdb::MsMs 3045413 Specdb::MsMs 3045414 Specdb::MsMs 3095125 Specdb::MsMs 3095126 Specdb::MsMs 3095127 HMDB38374 #<Reference:0x000055ce3256c470> Barley Type 1 specific Hordeum vulgare 4513 Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic