1.0 2010-04-08 22:05:19 UTC 2019-11-26 02:57:18 UTC FDB002300 Emblicanin B Constituent of the fruit of Emblica officinalis (emblic). Emblicanin B is found in fruits. C34H20O22 780.5094 780.044622324 (1R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-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-2(19),5,7,9,11,13,15,26,28,30,32,34,36-tridecaene-4,17,20,25,38-pentone (1R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-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-2(19),5,7,9,11,13,15,26,28,30,32,34,36-tridecaene-4,17,20,25,38-pentone 180465-45-6 OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)O[C@@H]1[C@@H](COC2=O)OC(=O)C2=C1OC(=O)C1=C(C(O)=C(O)C(O)=C1)C1=C(O)C(O)=C(O)C=C1C(=O)O2 InChI=1S/C34H20O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27,35-46H,5H2/t14-,27-/m1/s1 JNSDMRUXOVAXNP-LOKFHWFJSA-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 Carboxylic acid esters Gallic acid and derivatives Heteroaromatic compounds Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Polyols Tricarboxylic acids and derivatives 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Aromatic heteropolycyclic compound Benzenoid Carboxylic acid derivative Carboxylic acid ester Gallic acid or derivatives Heteroaromatic compound Hydrocarbon derivative Hydrolyzable tannin Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Polyol Tricarboxylic acid or derivatives logp 2.97 ALOGPS logs -2.97 ALOGPS solubility 8.43e-01 g/l ALOGPS logp 2.46 ChemAxon pka_strongest_acidic 6.75 ChemAxon pka_strongest_basic -6.2 ChemAxon iupac (1R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-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-2(19),5,7,9,11,13,15,26,28,30,32,34,36-tridecaene-4,17,20,25,38-pentone ChemAxon average_mass 780.5094 ChemAxon mono_mass 780.044622324 ChemAxon smiles OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)O[C@@H]1[C@@H](COC2=O)OC(=O)C2=C1OC(=O)C1=C(C(O)=C(O)C(O)=C1)C1=C(O)C(O)=C(O)C=C1C(=O)O2 ChemAxon formula C34H20O22 ChemAxon inchi InChI=1S/C34H20O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27,35-46H,5H2/t14-,27-/m1/s1 ChemAxon inchikey JNSDMRUXOVAXNP-LOKFHWFJSA-N ChemAxon polar_surface_area 374.26 ChemAxon refractivity 178.25 ChemAxon polarizability 68.03 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 17 ChemAxon donor_count 12 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon HMDB30436 #<Reference:0x00007f093c0d3c10> Fruits Unknown generic