1.0 2010-04-08 22:14:24 UTC 2019-11-26 03:17:34 UTC FDB019520 Proanthocyanidin A5' 3-galactoside Constituent of cocoa beans (Theobroma cacao). Proanthocyanidin A5' 3-galactoside is found in cocoa and cocoa products. 3-O-b-D-Galactopyranosylproanthocyanidin A5' Proanthocyanidin A5' 3-galactoside C36H34O17 738.645 738.179599662 5,13-bis(3,4-dihydroxyphenyl)-21-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19-tetrol 5,13-bis(3,4-dihydroxyphenyl)-21-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19-tetrol OCC1OC(OC2C3C4=C(O)C=C(O)C=C4OC2(OC2=CC(O)=C4CC(O)C(OC4=C32)C2=CC=C(O)C(O)=C2)C2=CC=C(O)C(O)=C2)C(O)C(O)C1O InChI=1S/C36H34O17/c37-11-25-29(46)30(47)31(48)35(49-25)51-34-28-26-21(44)7-14(38)8-23(26)52-36(34,13-2-4-17(40)20(43)6-13)53-24-10-18(41)15-9-22(45)32(50-33(15)27(24)28)12-1-3-16(39)19(42)5-12/h1-8,10,22,25,28-32,34-35,37-48H,9,11H2 JUIIUJBWZYKSEP-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 Benzene and substituted derivatives Catechins Catechols Hexoses Hydrocarbon derivatives Ketals O-glycosyl compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Pyranochromenes Pyranoflavonoids Secondary alcohols 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 Benzenoid Benzopyran Bi- and polyflavonoid skeleton Catechin Catechol Chromane Ether Flavan Flavan-3-ol Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Hydroxyflavonoid Ketal Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Primary alcohol Proanthocyanidin Pyranochromene Pyranoflavonoid Secondary alcohol logp 1.62 ALOGPS logs -3.01 ALOGPS solubility 7.17e-01 g/l ALOGPS logp 1.82 ChemAxon pka_strongest_acidic 8.66 ChemAxon pka_strongest_basic -3.9 ChemAxon iupac 5,13-bis(3,4-dihydroxyphenyl)-21-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19-tetrol ChemAxon average_mass 738.645 ChemAxon mono_mass 738.179599662 ChemAxon smiles OCC1OC(OC2C3C4=C(O)C=C(O)C=C4OC2(OC2=CC(O)=C4CC(O)C(OC4=C32)C2=CC=C(O)C(O)=C2)C2=CC=C(O)C(O)=C2)C(O)C(O)C1O ChemAxon formula C36H34O17 ChemAxon inchi InChI=1S/C36H34O17/c37-11-25-29(46)30(47)31(48)35(49-25)51-34-28-26-21(44)7-14(38)8-23(26)52-36(34,13-2-4-17(40)20(43)6-13)53-24-10-18(41)15-9-22(45)32(50-33(15)27(24)28)12-1-3-16(39)19(42)5-12/h1-8,10,22,25,28-32,34-35,37-48H,9,11H2 ChemAxon inchikey JUIIUJBWZYKSEP-UHFFFAOYSA-N ChemAxon polar_surface_area 288.91 ChemAxon refractivity 176.61 ChemAxon polarizability 71.05 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 17 ChemAxon donor_count 12 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 50466 Specdb::MsMs 50467 Specdb::MsMs 50468 Specdb::MsMs 161130 Specdb::MsMs 161131 Specdb::MsMs 161132 Specdb::MsMs 2394004 Specdb::MsMs 2394005 Specdb::MsMs 2394006 Specdb::MsMs 2571158 Specdb::MsMs 2571159 Specdb::MsMs 2571160 Specdb::CMs 66130 Specdb::CMs 767795 Specdb::CMs 767796 Specdb::CMs 767797 Specdb::CMs 767798 Specdb::CMs 767799 Specdb::CMs 767800 Specdb::CMs 767801 Specdb::CMs 767802 Specdb::CMs 767803 Specdb::CMs 767804 Specdb::CMs 767805 Specdb::CMs 767806 Specdb::CMs 767807 Specdb::CMs 767808 Specdb::CMs 767809 Specdb::CMs 767810 Specdb::CMs 767811 Specdb::CMs 767812 Specdb::CMs 767813 Specdb::CMs 767814 Specdb::CMs 767815 Specdb::CMs 767816 Specdb::CMs 767817 Specdb::CMs 767818 HMDB39862 #<Reference:0x00007f093c199258> Cocoa and cocoa products Unknown generic Cocoa bean Type 1 specific Theobroma cacao 3641