1.0 2020-03-10 17:02:24 UTC 2020-04-22 18:56:31 UTC BMDB0096173 BMDB96173 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate 4-Hydroxy-5-(3'-hydroxyphenyl)-valerate-3'-O-sulfate 4-Hydroxy-5-(3'-hydroxyphenyl)-valerate-3'-O-sulphate 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulfuric acid 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphuric acid C11H14O7S 290.29 290.046023492 4-hydroxy-5-[3-(sulfooxy)phenyl]pentanoic acid 4-hydroxy-5-[3-(sulfooxy)phenyl]pentanoic acid OC(CCC(O)=O)CC1=CC(OS(O)(=O)=O)=CC=C1 InChI=1S/C11H14O7S/c12-9(4-5-11(13)14)6-8-2-1-3-10(7-8)18-19(15,16)17/h1-3,7,9,12H,4-6H2,(H,13,14)(H,15,16,17) DMBFBGLRQKIWGT-UHFFFAOYSA-N belongs to the class of organic compounds known as sulfated fatty acids. These are fatty acids containing linked to a sulfate group linked to its tail. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Sulfated fatty acids Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Hydroxy fatty acids Medium-chain fatty acids Medium-chain hydroxy acids and derivatives Monocarboxylic acids and derivatives Organic oxides Phenoxy compounds Phenylsulfates Secondary alcohols Sulfuric acid monoesters Alcohol Aromatic homomonocyclic compound Arylsulfate Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Hydroxy fatty acid Medium-chain fatty acid Medium-chain hydroxy acid Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organooxygen compound Phenoxy compound Phenylsulfate Secondary alcohol Sulfate-ester Sulfated fatty acid Sulfuric acid ester Sulfuric acid monoester Aromatic homomonocyclic compounds logp -1.07 ALOGPS logs -2.52 ALOGPS logp -0.95 ChemAxon pka_strongest_acidic -1.8 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 4-hydroxy-5-[3-(sulfooxy)phenyl]pentanoic acid ChemAxon average_mass 290.29 ChemAxon mono_mass 290.046023492 ChemAxon smiles OC(CCC(O)=O)CC1=CC(OS(O)(=O)=O)=CC=C1 ChemAxon formula C11H14O7S ChemAxon inchi InChI=1S/C11H14O7S/c12-9(4-5-11(13)14)6-8-2-1-3-10(7-8)18-19(15,16)17/h1-3,7,9,12H,4-6H2,(H,13,14)(H,15,16,17) ChemAxon inchikey DMBFBGLRQKIWGT-UHFFFAOYSA-N ChemAxon polar_surface_area 121.13 ChemAxon refractivity 64.81 ChemAxon polarizability 26.92 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge -2 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::CMs 37065 Specdb::CMs 47971 Specdb::CMs 153436 Specdb::NmrOneD 54342 Specdb::NmrOneD 54343 Specdb::NmrOneD 54344 Specdb::NmrOneD 54345 Specdb::NmrOneD 54346 Specdb::NmrOneD 54347 Specdb::NmrOneD 54348 Specdb::NmrOneD 54349 Specdb::NmrOneD 54350 Specdb::NmrOneD 54351 Specdb::NmrOneD 54352 Specdb::NmrOneD 54353 Specdb::NmrOneD 54354 Specdb::NmrOneD 54355 Specdb::NmrOneD 54356 Specdb::NmrOneD 54357 Specdb::NmrOneD 54358 Specdb::NmrOneD 54359 Specdb::NmrOneD 54360 Specdb::NmrOneD 54361 Specdb::MsMs 919669 Specdb::MsMs 919670 Specdb::MsMs 919671 Specdb::MsMs 969130 Specdb::MsMs 969131 Specdb::MsMs 969132 Specdb::MsMs 3224095 Specdb::MsMs 3224096 Specdb::MsMs 3224097 Specdb::MsMs 3225214 Specdb::MsMs 3225215 Specdb::MsMs 3225216 88682 124202067