1.0 2010-04-08 22:14:13 UTC 2019-11-26 03:17:16 UTC FDB019226 Oolonghomobisflavan B Isolated from oolong tea. Oolonghomobisflavan B is found in tea. C45H36O22 928.7541 928.169822836 6-{[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]methyl}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 6-{[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]methyl}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 126715-88-6 OC1=CC(=CC(O)=C1O)C1OC2=C(CC1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=C(CC1=C3OC(C(CC3=C(O)C=C1O)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1)C(O)=C2 InChI=1S/C45H36O22/c46-22-12-23(47)20-10-34(65-44(62)16-5-29(53)39(60)30(54)6-16)42(15-3-27(51)38(59)28(52)4-15)67-43(20)19(22)9-18-24(48)13-33-21(36(18)57)11-35(41(64-33)14-1-25(49)37(58)26(50)2-14)66-45(63)17-7-31(55)40(61)32(56)8-17/h1-8,12-13,34-35,41-42,46-61H,9-11H2 FKRUMFFNBGSGGM-UHFFFAOYSA-N belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin. Catechin gallates Organic compounds Phenylpropanoids and polyketides Flavonoids Flavans Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Alkyl aryl ethers Benzoyl derivatives Carboxylic acid esters Dicarboxylic acids and derivatives Epigallocatechins Galloyl esters Hydrocarbon derivatives Organic oxides Oxacyclic compounds Polyols Pyrogallols and derivatives m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Alkyl aryl ether Aromatic heteropolycyclic compound Benzenetriol Benzenoid Benzoate ester Benzoic acid or derivatives Benzopyran Benzoyl Carboxylic acid derivative Carboxylic acid ester Catechin gallate Chromane Dicarboxylic acid or derivatives Epigallocatechin Ether Gallic acid or derivatives Galloyl ester Hydrocarbon derivative Hydroxyflavonoid M-hydroxybenzoic acid ester Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle P-hydroxybenzoic acid alkyl ester P-hydroxybenzoic acid ester Phenol Polyol Pyrogallol derivative logp 3.56 ALOGPS logs -4.15 ALOGPS solubility 6.61e-02 g/l ALOGPS logp 6.27 ChemAxon pka_strongest_acidic 7.75 ChemAxon pka_strongest_basic -5.5 ChemAxon iupac 6-{[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]methyl}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate ChemAxon average_mass 928.7541 ChemAxon mono_mass 928.169822836 ChemAxon smiles OC1=CC(=CC(O)=C1O)C1OC2=C(CC1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=C(CC1=C3OC(C(CC3=C(O)C=C1O)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1)C(O)=C2 ChemAxon formula C45H36O22 ChemAxon inchi InChI=1S/C45H36O22/c46-22-12-23(47)20-10-34(65-44(62)16-5-29(53)39(60)30(54)6-16)42(15-3-27(51)38(59)28(52)4-15)67-43(20)19(22)9-18-24(48)13-33-21(36(18)57)11-35(41(64-33)14-1-25(49)37(58)26(50)2-14)66-45(63)17-7-31(55)40(61)32(56)8-17/h1-8,12-13,34-35,41-42,46-61H,9-11H2 ChemAxon inchikey FKRUMFFNBGSGGM-UHFFFAOYSA-N ChemAxon polar_surface_area 394.74 ChemAxon refractivity 227.17 ChemAxon polarizability 87.18 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 20 ChemAxon donor_count 16 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 61704 Specdb::MsMs 61705 Specdb::MsMs 61706 Specdb::MsMs 118281 Specdb::MsMs 118282 Specdb::MsMs 118283 Specdb::MsMs 2686323 Specdb::MsMs 2686324 Specdb::MsMs 2686325 Specdb::MsMs 2992607 Specdb::MsMs 2992608 Specdb::MsMs 2992609 HMDB39600 #<Reference:0x00007f093c0bacb0> Black tea Type 1 0.7 0.7 0.7 mg/100 g Green tea Type 1 0.7 0.7 0.7 mg/100 g Herbal tea Type 1 0.7 0.7 0.7 mg/100 g Red tea Type 1 0.7 0.7 0.7 mg/100 g Tea Type 1 specific Camellia sinensis 4442 0.7 0.7 0.7 mg/100 g