1.0 2010-04-08 22:14:13 UTC 2019-11-26 03:17:16 UTC FDB019225 Oolonghomobisflavan A Constituent of oolong tea. Oolonghomobisflavan A is found in tea. C45H36O22 928.7541 928.169822836 8-{[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 8-{[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 126737-60-8 OC1=CC(=CC(O)=C1O)C1OC2=C(CC3=C4OC(C(CC4=C(O)C=C3O)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3=CC(O)=C(O)C(O)=C3)C(O)=CC(O)=C2CC1OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C45H36O22/c46-22-12-24(48)20-10-34(64-44(62)16-5-30(54)38(60)31(55)6-16)40(14-1-26(50)36(58)27(51)2-14)66-42(20)18(22)9-19-23(47)13-25(49)21-11-35(65-45(63)17-7-32(56)39(61)33(57)8-17)41(67-43(19)21)15-3-28(52)37(59)29(53)4-15/h1-8,12-13,34-35,40-41,46-61H,9-11H2 BJFGFQSYHAXQPO-UHFFFAOYSA-N belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. 1-benzopyrans Organic compounds Organoheterocyclic compounds Benzopyrans 1-benzopyrans Aromatic heteropolycyclic compounds Acryloyl compounds Alkyl aryl ethers Anisoles Aryl-aldehydes Carboxylic acid esters Enones Fatty acid esters Hydrocarbon derivatives Ketones Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds 1-benzopyran Acryloyl-group Aldehyde Alkyl aryl ether Alpha,beta-unsaturated ketone Anisole Aromatic heteropolycyclic compound Aryl-aldehyde Benzenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Enone Ether Fatty acid ester Fatty acyl Hydrocarbon derivative Ketone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxacycle logp 3.55 ALOGPS logs -4.12 ALOGPS solubility 7.10e-02 g/l ALOGPS logp 6.27 ChemAxon pka_strongest_acidic 7.75 ChemAxon pka_strongest_basic -5.5 ChemAxon iupac 8-{[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(CC3=C4OC(C(CC4=C(O)C=C3O)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3=CC(O)=C(O)C(O)=C3)C(O)=CC(O)=C2CC1OC(=O)C1=CC(O)=C(O)C(O)=C1 ChemAxon formula C45H36O22 ChemAxon inchi InChI=1S/C45H36O22/c46-22-12-24(48)20-10-34(64-44(62)16-5-30(54)38(60)31(55)6-16)40(14-1-26(50)36(58)27(51)2-14)66-42(20)18(22)9-19-23(47)13-25(49)21-11-35(65-45(63)17-7-32(56)39(61)33(57)8-17)41(67-43(19)21)15-3-28(52)37(59)29(53)4-15/h1-8,12-13,34-35,40-41,46-61H,9-11H2 ChemAxon inchikey BJFGFQSYHAXQPO-UHFFFAOYSA-N ChemAxon polar_surface_area 394.74 ChemAxon refractivity 227.17 ChemAxon polarizability 85.85 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 20 ChemAxon donor_count 16 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 49548 Specdb::MsMs 49549 Specdb::MsMs 49550 Specdb::MsMs 118314 Specdb::MsMs 118315 Specdb::MsMs 118316 Specdb::MsMs 2803393 Specdb::MsMs 2803394 Specdb::MsMs 2803395 Specdb::MsMs 2874737 Specdb::MsMs 2874738 Specdb::MsMs 2874739 HMDB39599 #<Reference:0x000055ce317dfe38> Black tea Type 1 1.1 1.1 1.1 mg/100 g Green tea Type 1 1.1 1.1 1.1 mg/100 g Herbal tea Type 1 1.1 1.1 1.1 mg/100 g Red tea Type 1 1.1 1.1 1.1 mg/100 g Tea Type 1 specific Camellia sinensis 4442 1.1 1.1 1.1 mg/100 g