1.0 2010-04-08 22:13:53 UTC 2019-11-26 03:16:33 UTC FDB018725 Heterophylliin D Tannin constituent of Corylus heterophylla (Siberian filbert). Heterophylliin D is found in nuts. C82H54O52 1871.275 1870.158112072 (1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl 3,4,5-trihydroxy-2-{[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy}benzoate (1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl 3,4,5-trihydroxy-2-{[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy}benzoate 135308-99-5 OC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(OC4=C(O)C(O)=C(O)C=C4C(=O)O[C@@H]4O[C@@H]5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(O)C=C6C(=O)O[C@H]5[C@@H]5OC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(O)C=C6C(=O)O[C@@H]45)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]2[C@@H]2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@H]12 InChI=1S/C82H54O52/c83-24-1-14(2-25(84)45(24)93)71(112)133-81-69-67(129-76(117)18-6-29(88)48(96)57(105)39(18)41-20(78(119)131-69)8-31(90)50(98)59(41)107)65-35(125-81)13-123-73(114)22-11-34(54(102)62(110)44(22)43-17(75(116)127-65)5-28(87)52(100)61(43)109)124-64-23(10-33(92)53(101)63(64)111)80(121)134-82-70-68(130-77(118)19-7-30(89)49(97)58(106)40(19)42-21(79(120)132-70)9-32(91)51(99)60(42)108)66-36(126-82)12-122-72(113)15-3-26(85)46(94)55(103)37(15)38-16(74(115)128-66)4-27(86)47(95)56(38)104/h1-11,35-36,65-70,81-111H,12-13H2/t35-,36-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1 ORFBKJHXSVFIOK-MPUFZNTQSA-N belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Hydrolyzable tannins Organic compounds Phenylpropanoids and polyketides Tannins Hydrolyzable tannins Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Benzoyl derivatives Carboxylic acid esters Diarylethers Galloyl esters Hydrocarbon derivatives Lactones Monosaccharides Organic oxides Oxacyclic compounds Oxanes Phenol ethers Phenoxy compounds Polyols Pyrogallols and derivatives m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acetal Aromatic heteropolycyclic compound Benzenetriol Benzenoid Benzoate ester Benzoic acid or derivatives Benzoyl Carboxylic acid derivative Carboxylic acid ester Diaryl ether Dihydroxybenzoic acid Ether Gallic acid or derivatives Galloyl ester Hydrocarbon derivative Hydrolyzable tannin Lactone M-hydroxybenzoic acid ester Monocyclic benzene moiety Monosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane P-hydroxybenzoic acid alkyl ester P-hydroxybenzoic acid ester Phenol Phenol ether Phenoxy compound Polyol Pyrogallol derivative logp 4.04 ALOGPS logs -2.87 ALOGPS solubility 2.54e+00 g/l ALOGPS logp 6.91 ChemAxon pka_strongest_acidic 6.55 ChemAxon pka_strongest_basic -5.9 ChemAxon iupac (1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl 3,4,5-trihydroxy-2-{[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy}benzoate ChemAxon average_mass 1871.275 ChemAxon mono_mass 1870.158112072 ChemAxon smiles OC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(OC4=C(O)C(O)=C(O)C=C4C(=O)O[C@@H]4O[C@@H]5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(O)C=C6C(=O)O[C@H]5[C@@H]5OC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(O)C=C6C(=O)O[C@@H]45)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]2[C@@H]2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@H]12 ChemAxon formula C82H54O52 ChemAxon inchi InChI=1S/C82H54O52/c83-24-1-14(2-25(84)45(24)93)71(112)133-81-69-67(129-76(117)18-6-29(88)48(96)57(105)39(18)41-20(78(119)131-69)8-31(90)50(98)59(41)107)65-35(125-81)13-123-73(114)22-11-34(54(102)62(110)44(22)43-17(75(116)127-65)5-28(87)52(100)61(43)109)124-64-23(10-33(92)53(101)63(64)111)80(121)134-82-70-68(130-77(118)19-7-30(89)49(97)58(106)40(19)42-21(79(120)132-70)9-32(91)51(99)60(42)108)66-36(126-82)12-122-72(113)15-3-26(85)46(94)55(103)37(15)38-16(74(115)128-66)4-27(86)47(95)56(38)104/h1-11,35-36,65-70,81-111H,12-13H2/t35-,36-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1 ChemAxon inchikey ORFBKJHXSVFIOK-MPUFZNTQSA-N ChemAxon polar_surface_area 877.36 ChemAxon refractivity 424.01 ChemAxon polarizability 165.5 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 41 ChemAxon donor_count 29 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon HMDB39197 #<Reference:0x000055ce305ea0c0> Nuts Unknown generic