1.0 2019-10-15 20:57:43 UTC 2019-10-15 20:58:01 UTC FDB093639 4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid sulfate C11H14O8S 306.29 306.040938585 4-hydroxy-5-[3-hydroxy-5-(sulfooxy)phenyl]pentanoic acid 4-hydroxy-5-[3-hydroxy-5-(sulfooxy)phenyl]pentanoic acid OC(CCC(O)=O)CC1=CC(O)=CC(OS(O)(=O)=O)=C1 InChI=1S/C11H14O8S/c12-8(1-2-11(14)15)3-7-4-9(13)6-10(5-7)19-20(16,17)18/h4-6,8,12-13H,1-3H2,(H,14,15)(H,16,17,18) KZIXDBSFYKKBMP-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. Sulfated fatty acids Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 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 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 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 Phenol Phenoxy compound Phenylsulfate Secondary alcohol Sulfate-ester Sulfated fatty acid Sulfuric acid ester Sulfuric acid monoester logp -0.95 ALOGPS logs -2.30 ALOGPS solubility 1.55e+00 g/l ALOGPS logp -1.4 ChemAxon pka_strongest_acidic -2 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 4-hydroxy-5-[3-hydroxy-5-(sulfooxy)phenyl]pentanoic acid ChemAxon average_mass 306.29 ChemAxon mono_mass 306.040938585 ChemAxon smiles OC(CCC(O)=O)CC1=CC(O)=CC(OS(O)(=O)=O)=C1 ChemAxon formula C11H14O8S ChemAxon inchi InChI=1S/C11H14O8S/c12-8(1-2-11(14)15)3-7-4-9(13)6-10(5-7)19-20(16,17)18/h4-6,8,12-13H,1-3H2,(H,14,15)(H,16,17,18) ChemAxon inchikey KZIXDBSFYKKBMP-UHFFFAOYSA-N ChemAxon polar_surface_area 141.36 ChemAxon refractivity 66.79 ChemAxon polarizability 27.88 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 7 ChemAxon donor_count 4 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 157821 Specdb::MsMs 2792450 Specdb::MsMs 2792451 Specdb::MsMs 2792452 Specdb::MsMs 2915951 Specdb::MsMs 2915952 Specdb::MsMs 2915953 Specdb::NmrOneD 73652 Specdb::NmrOneD 73653 Specdb::NmrOneD 73654 Specdb::NmrOneD 73655 Specdb::NmrOneD 73656 Specdb::NmrOneD 73657 Specdb::NmrOneD 73658 Specdb::NmrOneD 73659 Specdb::NmrOneD 73660 Specdb::NmrOneD 73661 Specdb::NmrOneD 73662 Specdb::NmrOneD 73663 Specdb::NmrOneD 73664 Specdb::NmrOneD 73665 Specdb::NmrOneD 73666 Specdb::NmrOneD 73667 Specdb::NmrOneD 73668 Specdb::NmrOneD 73669 Specdb::NmrOneD 73670 Specdb::NmrOneD 73671 FOBI:08805