1.0 2010-04-08 22:04:26 UTC 2025-11-18 22:16:07 UTC FDB000122 Prodelphinidin trimer GC-C-C Prodelphinidin trimer gc-c-c is a member of the class of compounds known as biflavonoids and polyflavonoids. Biflavonoids and polyflavonoids 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''. Prodelphinidin trimer gc-c-c is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Prodelphinidin trimer gc-c-c can be found in beer, which makes prodelphinidin trimer gc-c-c a potential biomarker for the consumption of this food product. GC-C-C C45H38O20 898.779 898.195643624 (2R,3S,4R)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol (2R,3S,4R)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 99-76-3 [H][C@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(O)C=C1)C(=C(O)C=C2O)[C@]1([H])C2=C(O)C=C(O)C(=C2O[C@]([H])(C2=CC(O)=C(O)C(O)=C2)[C@@]1([H])O)[C@]1([H])C2=C(O)C=C(O)C=C2O[C@]([H])(C2=CC(O)=C(O)C(O)=C2)[C@@]1([H])O InChI=1S/C45H38O20/c46-16-8-21(50)31-30(9-16)63-42(14-4-25(54)37(59)26(55)5-14)39(61)35(31)33-23(52)12-24(53)34-36(40(62)43(65-45(33)34)15-6-27(56)38(60)28(57)7-15)32-22(51)11-19(48)17-10-29(58)41(64-44(17)32)13-1-2-18(47)20(49)3-13/h1-9,11-12,29,35-36,39-43,46-62H,10H2/t29-,35-,36+,39-,40-,41+,42+,43+/m0/s1 RJFFPCHJOFXZQD-YTSXHMEESA-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 3.10 ALOGPS logs -3.40 ALOGPS solubility 3.60e-01 g/l ALOGPS logp 3.83 ChemAxon pka_strongest_acidic 8.45 ChemAxon pka_strongest_basic -5.2 ChemAxon iupac (2R,3S,4R)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol ChemAxon average_mass 898.779 ChemAxon mono_mass 898.195643624 ChemAxon smiles [H][C@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(O)C=C1)C(=C(O)C=C2O)[C@]1([H])C2=C(O)C=C(O)C(=C2O[C@]([H])(C2=CC(O)=C(O)C(O)=C2)[C@@]1([H])O)[C@]1([H])C2=C(O)C=C(O)C=C2O[C@]([H])(C2=CC(O)=C(O)C(O)=C2)[C@@]1([H])O ChemAxon formula C45H38O20 ChemAxon inchi InChI=1S/C45H38O20/c46-16-8-21(50)31-30(9-16)63-42(14-4-25(54)37(59)26(55)5-14)39(61)35(31)33-23(52)12-24(53)34-36(40(62)43(65-45(33)34)15-6-27(56)38(60)28(57)7-15)32-22(51)11-19(48)17-10-29(58)41(64-44(17)32)13-1-2-18(47)20(49)3-13/h1-9,11-12,29,35-36,39-43,46-62H,10H2/t29-,35-,36+,39-,40-,41+,42+,43+/m0/s1 ChemAxon inchikey RJFFPCHJOFXZQD-YTSXHMEESA-N ChemAxon polar_surface_area 371.6 ChemAxon refractivity 222.98 ChemAxon polarizability 88.26 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 20 ChemAxon donor_count 17 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 81123 Specdb::MsMs 81124 Specdb::MsMs 81125 Specdb::MsMs 142161 Specdb::MsMs 142162 Specdb::MsMs 142163 Specdb::MsMs 3596638 Specdb::MsMs 3596639 Specdb::MsMs 3596640 Specdb::MsMs 3597565 Specdb::MsMs 3597566 Specdb::MsMs 3597567 Beer Type 2 specific 0.01 0.01 0.01 mg/100 g