1.0 2019-08-17 11:45:47 UTC 2020-04-06 23:42:03 UTC FDB083674 (2,6-dihydroxy-4-{4-hydroxy-7-methyl-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl}phenoxy)dihydroxyoxo-λ⁶-sulfanylium C18H12O10S 420.34 420.01511776 (2,6-dihydroxy-4-{4-hydroxy-7-methyl-11-oxo-2,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(12),3,5(13),6,9-pentaen-3-yl}phenyl)oxidanesulfonic acid (2,6-dihydroxy-4-{4-hydroxy-7-methyl-11-oxo-2,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(12),3,5(13),6,9-pentaen-3-yl}phenyl)oxidanesulfonic acid CC1=CC2=C3C(O1)=CC(=O)C=C3OC(=C2O)C1=CC(O)=C(OS(O)(=O)=O)C(O)=C1 InChI=1S/C18H12O10S/c1-7-2-10-15-13(26-7)5-9(19)6-14(15)27-17(16(10)22)8-3-11(20)18(12(21)4-8)28-29(23,24)25/h2-6,20-22H,1H3,(H,23,24,25) XIMSGUZKKJGEFK-UHFFFAOYSA-N belongs to the class of organic compounds known as 3-hydroxyflavonoids. These are flavonoids that bear one hydroxyl group at the C-3 position of the flavonoid skeleton. 3-hydroxyflavonoids Organic compounds Phenylpropanoids and polyketides Flavonoids Hydroxyflavonoids Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids Cyclic ketones Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Oxacyclic compounds Phenoxy compounds Phenylsulfates Resorcinols Sulfuric acid monoesters 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 3-hydroxyflavonoid Aromatic heteropolycyclic compound Arylsulfate Benzenoid Benzopyran Cyclic ketone Heteroaromatic compound Hydrocarbon derivative Monocyclic benzene moiety Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Phenoxy compound Phenylsulfate Resorcinol Sulfate-ester Sulfuric acid ester Sulfuric acid monoester logp 0.84 ALOGPS logs -3.16 ALOGPS solubility 2.94e-01 g/l ALOGPS logp 1.62 ChemAxon pka_strongest_acidic -2.4 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac (2,6-dihydroxy-4-{4-hydroxy-7-methyl-11-oxo-2,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(12),3,5(13),6,9-pentaen-3-yl}phenyl)oxidanesulfonic acid ChemAxon average_mass 420.34 ChemAxon mono_mass 420.01511776 ChemAxon smiles CC1=CC2=C3C(O1)=CC(=O)C=C3OC(=C2O)C1=CC(O)=C(OS(O)(=O)=O)C(O)=C1 ChemAxon formula C18H12O10S ChemAxon inchi InChI=1S/C18H12O10S/c1-7-2-10-15-13(26-7)5-9(19)6-14(15)27-17(16(10)22)8-3-11(20)18(12(21)4-8)28-29(23,24)25/h2-6,20-22H,1H3,(H,23,24,25) ChemAxon inchikey XIMSGUZKKJGEFK-UHFFFAOYSA-N ChemAxon polar_surface_area 159.82 ChemAxon refractivity 104.05 ChemAxon polarizability 38.76 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 9 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 146776 Specdb::MsMs 1236682 Specdb::MsMs 1236683 Specdb::MsMs 1236684 Specdb::MsMs 1352149 Specdb::MsMs 1352150 Specdb::MsMs 1352151 Specdb::MsMs 2437453 Specdb::MsMs 2437454 Specdb::MsMs 2437455 Specdb::MsMs 2527779 Specdb::MsMs 2527780 Specdb::MsMs 2527781 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823