1.0 2010-04-08 22:14:18 UTC 2019-11-26 03:17:25 UTC FDB019369 Prodelphinidin A2 3'-gallate Constituent of oolong tea (Camellia sinensis variety viridis). Prodelphinidin A2 3'-gallate is found in tea. 3'-Galloylprodelphinidin A2 Epigallocatechin-(2beta->7,4beta->8)-epigallocatechin-3-O-gallate Prodelphinidin A2 3'-gallate C37H28O18 760.6074 760.127564092 9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate 9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate 126715-94-4 OC1C2C3=C(O)C=C(O)C=C3OC1(OC1=CC(O)=C3CC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC3=C21)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C37H28O18/c38-14-7-17(40)27-24(8-14)54-37(13-5-22(45)32(49)23(46)6-13)35(50)29(27)28-25(55-37)10-16(39)15-9-26(52-36(51)12-3-20(43)31(48)21(44)4-12)33(53-34(15)28)11-1-18(41)30(47)19(42)2-11/h1-8,10,26,29,33,35,38-50H,9H2 WXQMTHFXSUBUEQ-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-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 3-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids A-type proanthocyanidins Alkyl aryl ethers Benzoyl derivatives Carboxylic acid esters Catechin gallates Epigallocatechins Galloyl esters Hydrocarbon derivatives Ketals Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Polyols Pyranochromenes Pyranoflavonoids Pyrogallols and derivatives Secondary alcohols m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 3-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid A-type proanthocyanidin Acetal Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound Benzenetriol Benzenoid Benzoate ester Benzoic acid or derivatives Benzopyran Benzoyl Bi- and polyflavonoid skeleton Carboxylic acid derivative Carboxylic acid ester Catechin Catechin gallate Chromane Epigallocatechin Ether Flavan Flavan-3-ol Gallic acid or derivatives Galloyl ester Hydrocarbon derivative Hydroxyflavonoid Ketal M-hydroxybenzoic acid ester Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle P-hydroxybenzoic acid alkyl ester P-hydroxybenzoic acid ester Phenol Polyol Proanthocyanidin Pyranochromene Pyranoflavonoid Pyrogallol derivative Secondary alcohol logp 3.12 ALOGPS logs -3.71 ALOGPS solubility 1.50e-01 g/l ALOGPS logp 4.57 ChemAxon pka_strongest_acidic 7.97 ChemAxon pka_strongest_basic -5.5 ChemAxon iupac 9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate ChemAxon average_mass 760.6074 ChemAxon mono_mass 760.127564092 ChemAxon smiles OC1C2C3=C(O)C=C(O)C=C3OC1(OC1=CC(O)=C3CC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC3=C21)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1 ChemAxon formula C37H28O18 ChemAxon inchi InChI=1S/C37H28O18/c38-14-7-17(40)27-24(8-14)54-37(13-5-22(45)32(49)23(46)6-13)35(50)29(27)28-25(55-37)10-16(39)15-9-26(52-36(51)12-3-20(43)31(48)21(44)4-12)33(53-34(15)28)11-1-18(41)30(47)19(42)2-11/h1-8,10,26,29,33,35,38-50H,9H2 ChemAxon inchikey WXQMTHFXSUBUEQ-UHFFFAOYSA-N ChemAxon polar_surface_area 316.98 ChemAxon refractivity 183.92 ChemAxon polarizability 73.28 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 17 ChemAxon donor_count 13 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 12038 Specdb::MsMs 12039 Specdb::MsMs 12040 Specdb::MsMs 18710 Specdb::MsMs 18711 Specdb::MsMs 18712 Specdb::MsMs 2839377 Specdb::MsMs 2839378 Specdb::MsMs 2839379 Specdb::MsMs 2870174 Specdb::MsMs 2870175 Specdb::MsMs 2870176 Specdb::CMs 66523 Specdb::CMs 781725 Specdb::CMs 781726 Specdb::CMs 781727 Specdb::CMs 781728 Specdb::CMs 781729 Specdb::CMs 781730 Specdb::CMs 781731 Specdb::CMs 781732 Specdb::CMs 781733 Specdb::CMs 781734 Specdb::CMs 781735 Specdb::CMs 781736 Specdb::CMs 781737 Specdb::CMs 781738 Specdb::CMs 781739 Specdb::CMs 781740 Specdb::CMs 781741 Specdb::CMs 781742 Specdb::CMs 781743 Specdb::CMs 781744 HMDB39730 #<Reference:0x000055ce318914d0> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442