1.0 2019-08-17 11:50:12 UTC 2020-04-06 23:42:03 UTC FDB083683 {2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-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 C18H12O11S 436.34 436.01003238 {2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-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-(hydroxymethyl)-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 OCC1=CC2=C3C(O1)=CC(=O)C=C3OC(=C2O)C1=CC(O)=C(OS(O)(=O)=O)C(O)=C1 InChI=1S/C18H12O11S/c19-6-9-5-10-15-13(27-9)3-8(20)4-14(15)28-17(16(10)23)7-1-11(21)18(12(22)2-7)29-30(24,25)26/h1-5,19,21-23H,6H2,(H,24,25,26) GKLJHKNETPWJSD-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 Aromatic alcohols Cyclic ketones Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Oxacyclic compounds Phenoxy compounds Phenylsulfates Primary alcohols Resorcinols Sulfuric acid monoesters 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 3-hydroxyflavonoid Alcohol Aromatic alcohol 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 Primary alcohol Resorcinol Sulfate-ester Sulfuric acid ester Sulfuric acid monoester logp 0.56 ALOGPS logs -3.05 ALOGPS solubility 3.87e-01 g/l ALOGPS logp -1.5 ChemAxon pka_strongest_acidic -2.4 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac {2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-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 436.34 ChemAxon mono_mass 436.01003238 ChemAxon smiles OCC1=CC2=C3C(O1)=CC(=O)C=C3OC(=C2O)C1=CC(O)=C(OS(O)(=O)=O)C(O)=C1 ChemAxon formula C18H12O11S ChemAxon inchi InChI=1S/C18H12O11S/c19-6-9-5-10-15-13(27-9)3-8(20)4-14(15)28-17(16(10)23)7-1-11(21)18(12(22)2-7)29-30(24,25)26/h1-5,19,21-23H,6H2,(H,24,25,26) ChemAxon inchikey GKLJHKNETPWJSD-UHFFFAOYSA-N ChemAxon polar_surface_area 180.05 ChemAxon refractivity 105.6 ChemAxon polarizability 39.76 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 10 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1237651 Specdb::MsMs 1237652 Specdb::MsMs 1237653 Specdb::MsMs 1353106 Specdb::MsMs 1353107 Specdb::MsMs 1353108 Specdb::MsMs 2706983 Specdb::MsMs 2706984 Specdb::MsMs 2706985 Specdb::MsMs 2998364 Specdb::MsMs 2998365 Specdb::MsMs 2998366 Specdb::CMs 171343 Specdb::NmrOneD 70892 Specdb::NmrOneD 70893 Specdb::NmrOneD 70894 Specdb::NmrOneD 70895 Specdb::NmrOneD 70896 Specdb::NmrOneD 70897 Specdb::NmrOneD 70898 Specdb::NmrOneD 70899 Specdb::NmrOneD 70900 Specdb::NmrOneD 70901 Specdb::NmrOneD 70902 Specdb::NmrOneD 70903 Specdb::NmrOneD 70904 Specdb::NmrOneD 70905 Specdb::NmrOneD 70906 Specdb::NmrOneD 70907 Specdb::NmrOneD 70908 Specdb::NmrOneD 70909 Specdb::NmrOneD 70910 Specdb::NmrOneD 70911 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