1.0 2010-04-08 22:14:57 UTC 2019-11-26 03:18:45 UTC FDB020323 Degalloyltheaflavonin Fermentation production isolated from black tea. Degalloyltheaflavonin is found in tea. Degalloyltheaflavonin C36H32O20 784.6273 784.148693464 5,7-dihydroxy-2-{3,4,5-trihydroxy-2-[2,3,4-trihydroxy-6-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]phenyl}-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 5,7-dihydroxy-2-{3,4,5-trihydroxy-2-[2,3,4-trihydroxy-6-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]phenyl}-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one 143833-95-8 OCC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C2OC3=C(CC2O)C(O)=CC(O)=C3)C(O)C(O)C1O InChI=1S/C36H32O20/c37-8-21-27(47)31(51)32(52)36(55-21)56-35-30(50)24-15(41)2-10(39)4-20(24)54-34(35)13-7-17(43)26(46)29(49)23(13)22-12(6-16(42)25(45)28(22)48)33-18(44)5-11-14(40)1-9(38)3-19(11)53-33/h1-4,6-7,18,21,27,31-33,36-49,51-52H,5,8H2 KJHVUKFVUVEKRC-UHFFFAOYSA-N belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin. Complex tannins Organic compounds Phenylpropanoids and polyketides Tannins Complex tannins Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 3-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Alkyl aryl ethers Biphenols Biphenyls and derivatives Chromones Epigallocatechins Flavones Flavonoid-3-O-glycosides Heteroaromatic compounds Hexoses Hydrocarbon derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Pyranones and derivatives Pyrogallols and derivatives Secondary alcohols Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 3-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound Benzenetriol Benzenoid Benzopyran Biphenol Biphenyl Catechin Chromane Chromone Complex tannin Epigallocatechin Ether Flavan Flavan-3-ol Flavone Flavonoid o-glycoside Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hexose monosaccharide Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Primary alcohol Pyran Pyranone Pyrogallol derivative Secondary alcohol Vinylogous acid logp 2.00 ALOGPS logs -2.63 ALOGPS solubility 1.83e+00 g/l ALOGPS logp 0.72 ChemAxon pka_strongest_acidic 6.42 ChemAxon pka_strongest_basic -5.2 ChemAxon iupac 5,7-dihydroxy-2-{3,4,5-trihydroxy-2-[2,3,4-trihydroxy-6-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]phenyl}-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one ChemAxon average_mass 784.6273 ChemAxon mono_mass 784.148693464 ChemAxon smiles OCC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C2OC3=C(CC2O)C(O)=CC(O)=C3)C(O)C(O)C1O ChemAxon formula C36H32O20 ChemAxon inchi InChI=1S/C36H32O20/c37-8-21-27(47)31(51)32(52)36(55-21)56-35-30(50)24-15(41)2-10(39)4-20(24)54-34(35)13-7-17(43)26(46)29(49)23(13)22-12(6-16(42)25(45)28(22)48)33-18(44)5-11-14(40)1-9(38)3-19(11)53-33/h1-4,6-7,18,21,27,31-33,36-49,51-52H,5,8H2 ChemAxon inchikey KJHVUKFVUVEKRC-UHFFFAOYSA-N ChemAxon polar_surface_area 357.44 ChemAxon refractivity 186.32 ChemAxon polarizability 72.32 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 20 ChemAxon donor_count 15 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 785637 Specdb::CMs 785638 Specdb::CMs 785639 Specdb::CMs 785640 Specdb::CMs 785641 Specdb::CMs 785642 Specdb::CMs 785643 Specdb::CMs 785644 Specdb::CMs 785645 Specdb::CMs 785646 Specdb::CMs 785647 Specdb::CMs 785648 Specdb::CMs 785649 Specdb::CMs 785650 Specdb::CMs 785651 Specdb::CMs 785652 Specdb::CMs 785653 Specdb::CMs 785654 Specdb::CMs 785655 Specdb::CMs 785656 Specdb::CMs 785657 Specdb::CMs 785658 Specdb::CMs 785659 Specdb::CMs 785660 Specdb::CMs 785661 Specdb::MsMs 310102 Specdb::MsMs 310103 Specdb::MsMs 310104 Specdb::MsMs 354694 Specdb::MsMs 354695 Specdb::MsMs 354696 Specdb::MsMs 2768639 Specdb::MsMs 2768640 Specdb::MsMs 2768641 Specdb::MsMs 2913656 Specdb::MsMs 2913657 Specdb::MsMs 2913658 HMDB40548 #<Reference:0x000055ce32087bf8> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442