1.0 2020-03-10 17:02:27 UTC 2020-04-22 18:56:32 UTC BMDB0096176 BMDB96176 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate 4-Hydroxy-5-(dihydroxyphenyl)-valerate-O-sulfate 4-Hydroxy-5-(dihydroxyphenyl)-valerate-O-sulphate 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulfuric acid 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphuric acid SulfO 5-(3,4-dihydroxyphenyl)-4-hydroxypentanoic acid SulphO 5-(3,4-dihydroxyphenyl)-4-hydroxypentanoate SulphO 5-(3,4-dihydroxyphenyl)-4-hydroxypentanoic acid 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. Organic compounds Benzenoids Phenols Benzenediols Catechols 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 Aromatic homomonocyclic compounds logp -0.50 ALOGPS logs -2.33 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 number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon 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::CMs 33211 Specdb::CMs 47974 Specdb::CMs 160077 Specdb::CMs 162624 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 131769796