1.0 2010-04-08 22:14:24 UTC 2025-11-19 02:20:17 UTC FDB019522 Cinnamtannin B1 3-arabinoside Constituent of cocoa liquor (Theobroma cacao). Cinnamtannin B1 3-arabinoside is found in cocoa and cocoa products. 3-O-a-L-Arabinopyranosylcinnamtannin B1 Cinnamtannin B1 3-arabinoside C50H44O22 996.8712 996.232423092 5,13-bis(3,4-dihydroxyphenyl)-7-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-21-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19-tetrol 5,13-bis(3,4-dihydroxyphenyl)-7-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-21-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19-tetrol OC1COC(OC2C3C4=C(OC2(OC2=C3C3=C(C(C(O)C(O3)C3=CC=C(O)C(O)=C3)C3=C(O)C=C(O)C5=C3OC(C(O)C5)C3=CC=C(O)C(O)=C3)C(O)=C2)C2=CC=C(O)C(O)=C2)C=C(O)C=C4O)C(O)C1O InChI=1S/C50H44O22/c51-19-10-28(59)35-33(11-19)71-50(18-3-6-23(54)27(58)9-18)48(70-49-43(66)41(64)32(63)15-67-49)40(35)38-34(72-50)14-30(61)37-39(42(65)45(69-47(37)38)17-2-5-22(53)26(57)8-17)36-29(60)13-24(55)20-12-31(62)44(68-46(20)36)16-1-4-21(52)25(56)7-16/h1-11,13-14,31-32,39-45,48-49,51-66H,12,15H2 QWIMQWJUSBZQGZ-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 B-type proanthocyanidins Benzene and substituted derivatives Catechins Catechols Hydrocarbon derivatives Ketals Monosaccharides O-glycosyl compounds Oxacyclic compounds Oxanes Polyols 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 B-type proanthocyanidin Benzenoid Benzopyran Bi- and polyflavonoid skeleton Catechin Catechol Chromane Ether Flavan Flavan-3-ol Glycosyl compound Hydrocarbon derivative Hydroxyflavonoid Ketal Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Proanthocyanidin Pyranochromene Pyranoflavonoid Secondary alcohol logp 3.33 ALOGPS logs -3.28 ALOGPS solubility 5.28e-01 g/l ALOGPS logp 3.77 ChemAxon pka_strongest_acidic 8.6 ChemAxon pka_strongest_basic -5.2 ChemAxon iupac 5,13-bis(3,4-dihydroxyphenyl)-7-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-21-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19-tetrol ChemAxon average_mass 996.8712 ChemAxon mono_mass 996.232423092 ChemAxon smiles OC1COC(OC2C3C4=C(OC2(OC2=C3C3=C(C(C(O)C(O3)C3=CC=C(O)C(O)=C3)C3=C(O)C=C(O)C5=C3OC(C(O)C5)C3=CC=C(O)C(O)=C3)C(O)=C2)C2=CC=C(O)C(O)=C2)C=C(O)C=C4O)C(O)C1O ChemAxon formula C50H44O22 ChemAxon inchi InChI=1S/C50H44O22/c51-19-10-28(59)35-33(11-19)71-50(18-3-6-23(54)27(58)9-18)48(70-49-43(66)41(64)32(63)15-67-49)40(35)38-34(72-50)14-30(61)37-39(42(65)45(69-47(37)38)17-2-5-22(53)26(57)8-17)36-29(60)13-24(55)20-12-31(62)44(68-46(20)36)16-1-4-21(52)25(56)7-16/h1-11,13-14,31-32,39-45,48-49,51-66H,12,15H2 ChemAxon inchikey QWIMQWJUSBZQGZ-UHFFFAOYSA-N ChemAxon polar_surface_area 379.06 ChemAxon refractivity 243.16 ChemAxon polarizability 96.43 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 22 ChemAxon donor_count 16 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 8912 Specdb::MsMs 8913 Specdb::MsMs 8914 Specdb::MsMs 15584 Specdb::MsMs 15585 Specdb::MsMs 15586 Specdb::MsMs 3038219 Specdb::MsMs 3038220 Specdb::MsMs 3038221 Specdb::MsMs 3106085 Specdb::MsMs 3106086 Specdb::MsMs 3106087 HMDB39863 #<Reference:0x000055ce31cb6f10> Cocoa and cocoa products Unknown generic Cocoa bean Type 1 specific Theobroma cacao 3641