1.0 2020-04-06 11:16:16 UTC 2025-11-19 03:10:42 UTC FDB111731 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate C12H14O9S 334.299 334.035852736 ({2,3-dihydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}methoxy)sulfonic acid 2,3-dihydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxymethoxysulfonic acid OC1=CC(CC2CCC(=O)O2)=CC(OCOS(O)(=O)=O)=C1O InChI=1S/C12H14O9S/c13-9-4-7(3-8-1-2-11(14)21-8)5-10(12(9)15)19-6-20-22(16,17)18/h4-5,8,13,15H,1-3,6H2,(H,16,17,18) KDFRMSXAKYPTNJ-UHFFFAOYSA-N belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. Catechols Organic compounds Benzenoids Phenols Benzenediols Aromatic heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl sulfates Carbonyl compounds Carboxylic acid esters Gamma butyrolactones Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Phenol ethers Phenoxy compounds Sulfuric acid monoesters Tetrahydrofurans 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alkyl sulfate Aromatic heteromonocyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Catechol Gamma butyrolactone Hydrocarbon derivative Lactone Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organoheterocyclic compound Organooxygen compound Oxacycle Phenol ether Phenoxy compound Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Tetrahydrofuran logp -0.33 ALOGPS logs -2.24 ALOGPS solubility 1.91e+00 g/l ALOGPS logp 0.93 ChemAxon pka_strongest_acidic -2.3 ChemAxon pka_strongest_basic -5.1 ChemAxon iupac ({2,3-dihydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}methoxy)sulfonic acid ChemAxon average_mass 334.299 ChemAxon mono_mass 334.035852736 ChemAxon smiles OC1=CC(CC2CCC(=O)O2)=CC(OCOS(O)(=O)=O)=C1O ChemAxon formula C12H14O9S ChemAxon inchi InChI=1S/C12H14O9S/c13-9-4-7(3-8-1-2-11(14)21-8)5-10(12(9)15)19-6-20-22(16,17)18/h4-5,8,13,15H,1-3,6H2,(H,16,17,18) ChemAxon inchikey KDFRMSXAKYPTNJ-UHFFFAOYSA-N ChemAxon polar_surface_area 139.59 ChemAxon refractivity 70.86 ChemAxon polarizability 30.22 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 7 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 907570 Specdb::MsMs 907571 Specdb::MsMs 907572 Specdb::MsMs 954157 Specdb::MsMs 954158 Specdb::MsMs 954159 Specdb::NmrOneD 55722 Specdb::NmrOneD 55723 Specdb::NmrOneD 55724 Specdb::NmrOneD 55725 Specdb::NmrOneD 55726 Specdb::NmrOneD 55727 Specdb::NmrOneD 55728 Specdb::NmrOneD 55729 Specdb::NmrOneD 55730 Specdb::NmrOneD 55731 Specdb::NmrOneD 55732 Specdb::NmrOneD 55733 Specdb::NmrOneD 55734 Specdb::NmrOneD 55735 Specdb::NmrOneD 55736 Specdb::NmrOneD 55737 Specdb::NmrOneD 55738 Specdb::NmrOneD 55739 Specdb::NmrOneD 55740 Specdb::NmrOneD 55741 Specdb::CMs 35889 Specdb::CMs 48015 Specdb::CMs 150908 HMDB0060029 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