1.0 2020-04-06 11:11:50 UTC 2025-11-19 03:10:38 UTC FDB111706 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate C11H14O8S 306.289 306.040938114 sulfo 5-(3,4-dihydroxyphenyl)-4-hydroxypentanoate sulfo 5-(3,4-dihydroxyphenyl)-4-hydroxypentanoate OC(CCC(=O)OS(O)(=O)=O)CC1=CC(O)=C(O)C=C1 InChI=1S/C11H14O8S/c12-8(2-4-11(15)19-20(16,17)18)5-7-1-3-9(13)10(14)6-7/h1,3,6,8,12-14H,2,4-5H2,(H,16,17,18) VVUTYASUIRQDDR-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 homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Benzene and substituted derivatives Carbonyl compounds Carboxylic acid salts Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organic salts Secondary alcohols Sulfuric acid monoesters 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alcohol Aromatic homomonocyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid salt Catechol Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organic salt Organic sulfuric acid or derivatives Organooxygen compound Secondary alcohol Sulfuric acid ester Sulfuric acid monoester logp -0.50 ALOGPS logs -2.33 ALOGPS solubility 1.45e+00 g/l ALOGPS logp -1.4 ChemAxon pka_strongest_acidic -2 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac sulfo 5-(3,4-dihydroxyphenyl)-4-hydroxypentanoate ChemAxon average_mass 306.289 ChemAxon mono_mass 306.040938114 ChemAxon smiles OC(CCC(=O)OS(O)(=O)=O)CC1=CC(O)=C(O)C=C1 ChemAxon formula C11H14O8S ChemAxon inchi InChI=1S/C11H14O8S/c12-8(2-4-11(15)19-20(16,17)18)5-7-1-3-9(13)10(14)6-7/h1,3,6,8,12-14H,2,4-5H2,(H,16,17,18) ChemAxon inchikey VVUTYASUIRQDDR-UHFFFAOYSA-N ChemAxon polar_surface_area 141.36 ChemAxon refractivity 67.08 ChemAxon polarizability 28.41 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 7 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 33211 Specdb::CMs 47974 Specdb::CMs 160077 Specdb::CMs 162624 Specdb::NmrOneD 54402 Specdb::NmrOneD 54403 Specdb::NmrOneD 54404 Specdb::NmrOneD 54405 Specdb::NmrOneD 54406 Specdb::NmrOneD 54407 Specdb::NmrOneD 54408 Specdb::NmrOneD 54409 Specdb::NmrOneD 54410 Specdb::NmrOneD 54411 Specdb::NmrOneD 54412 Specdb::NmrOneD 54413 Specdb::NmrOneD 54414 Specdb::NmrOneD 54415 Specdb::NmrOneD 54416 Specdb::NmrOneD 54417 Specdb::NmrOneD 54418 Specdb::NmrOneD 54419 Specdb::NmrOneD 54420 Specdb::NmrOneD 54421 Specdb::NmrOneD 54422 Specdb::NmrOneD 54423 Specdb::NmrOneD 54424 Specdb::NmrOneD 54425 Specdb::NmrOneD 54426 Specdb::MsMs 881503 Specdb::MsMs 881504 Specdb::MsMs 881505 Specdb::MsMs 921589 Specdb::MsMs 921590 Specdb::MsMs 921591 Specdb::MsMs 3224110 Specdb::MsMs 3224111 Specdb::MsMs 3224112 Specdb::MsMs 3224113 Specdb::MsMs 3224114 Specdb::MsMs 3224115 HMDB0059978 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