1.0 2010-04-08 22:14:24 UTC 2025-11-19 02:20:16 UTC FDB019521 Pavetannin A2 3-arabinoside Constituent of cocoa liquor (Theobroma cacao). Pavetannin A2 3-arabinoside is found in cocoa and cocoa products. 3-O-a-L-Arabinopyranosylpavetannin A2 Pavetannin A2 3-arabinoside C35H32O16 708.619 708.169034976 5,13-bis(3,4-dihydroxyphenyl)-21-[(3,4,5-trihydroxyoxan-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-trihydroxyoxan-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 OC1COC(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)C1O InChI=1S/C35H32O16/c36-14-7-21(42)26-24(8-14)50-35(13-2-4-17(38)20(41)6-13)33(49-34-30(46)29(45)23(44)11-47-34)28(26)27-25(51-35)10-18(39)15-9-22(43)31(48-32(15)27)12-1-3-16(37)19(40)5-12/h1-8,10,22-23,28-31,33-34,36-46H,9,11H2 SFVJFSIQKBXNPZ-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 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 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 1.97 ALOGPS logs -3.25 ALOGPS solubility 3.98e-01 g/l ALOGPS logp 2.45 ChemAxon pka_strongest_acidic 8.66 ChemAxon pka_strongest_basic -3.9 ChemAxon iupac 5,13-bis(3,4-dihydroxyphenyl)-21-[(3,4,5-trihydroxyoxan-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 708.619 ChemAxon mono_mass 708.169034976 ChemAxon smiles OC1COC(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)C1O ChemAxon formula C35H32O16 ChemAxon inchi InChI=1S/C35H32O16/c36-14-7-21(42)26-24(8-14)50-35(13-2-4-17(38)20(41)6-13)33(49-34-30(46)29(45)23(44)11-47-34)28(26)27-25(51-35)10-18(39)15-9-22(43)31(48-32(15)27)12-1-3-16(37)19(40)5-12/h1-8,10,22-23,28-31,33-34,36-46H,9,11H2 ChemAxon inchikey SFVJFSIQKBXNPZ-UHFFFAOYSA-N ChemAxon polar_surface_area 268.68 ChemAxon refractivity 170.65 ChemAxon polarizability 68.28 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 16 ChemAxon donor_count 11 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 52470 Specdb::MsMs 52471 Specdb::MsMs 52472 Specdb::MsMs 157614 Specdb::MsMs 157615 Specdb::MsMs 157616 Specdb::MsMs 2793701 Specdb::MsMs 2793702 Specdb::MsMs 2793703 Specdb::MsMs 2884931 Specdb::MsMs 2884932 Specdb::MsMs 2884933 Specdb::CMs 58047 Specdb::CMs 753399 Specdb::CMs 753400 Specdb::CMs 753401 Specdb::CMs 753402 Specdb::CMs 753403 Specdb::CMs 753404 Specdb::CMs 753405 Specdb::CMs 753406 Specdb::CMs 753407 Specdb::CMs 753408 Specdb::CMs 753409 Specdb::CMs 753410 Specdb::CMs 753411 Specdb::CMs 753412 Specdb::CMs 753413 Specdb::CMs 753414 Specdb::CMs 753415 Specdb::CMs 753416 Specdb::CMs 753417 Specdb::CMs 753418 Specdb::CMs 753419 Specdb::CMs 753420 Specdb::CMs 753421 Specdb::CMs 753422 HMDB39861 #<Reference:0x000055ce31cc3ee0> Cocoa and cocoa products Unknown generic Cocoa bean Type 1 specific Theobroma cacao 3641