1.0 2019-10-15 20:56:09 UTC 2019-10-15 20:56:11 UTC FDB093636 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate C11H14O8S 306.29 306.040938585 4-hydroxy-5-[3-hydroxy-4-(sulfooxy)phenyl]pentanoic acid 4-hydroxy-5-[3-hydroxy-4-(sulfooxy)phenyl]pentanoic acid OC(CCC(O)=O)CC1=CC(O)=C(OS(O)(=O)=O)C=C1 InChI=1S/C11H14O8S/c12-8(2-4-11(14)15)5-7-1-3-10(9(13)6-7)19-20(16,17)18/h1,3,6,8,12-13H,2,4-5H2,(H,14,15)(H,16,17,18) GSTPJGFSDIEVSY-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 -0.85 ALOGPS logs -2.31 ALOGPS solubility 1.50e+00 g/l ALOGPS logp -0.81 ChemAxon pka_strongest_acidic -2.1 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 4-hydroxy-5-[3-hydroxy-4-(sulfooxy)phenyl]pentanoic acid ChemAxon average_mass 306.29 ChemAxon mono_mass 306.040938585 ChemAxon smiles OC(CCC(O)=O)CC1=CC(O)=C(OS(O)(=O)=O)C=C1 ChemAxon formula C11H14O8S ChemAxon inchi InChI=1S/C11H14O8S/c12-8(2-4-11(14)15)5-7-1-3-10(9(13)6-7)19-20(16,17)18/h1,3,6,8,12-13H,2,4-5H2,(H,14,15)(H,16,17,18) ChemAxon inchikey GSTPJGFSDIEVSY-UHFFFAOYSA-N ChemAxon polar_surface_area 141.36 ChemAxon refractivity 66.79 ChemAxon polarizability 28.07 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 7 ChemAxon donor_count 4 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 152868 Specdb::MsMs 2448662 Specdb::MsMs 2448663 Specdb::MsMs 2448664 Specdb::MsMs 2486667 Specdb::MsMs 2486668 Specdb::MsMs 2486669 Specdb::NmrOneD 73612 Specdb::NmrOneD 73613 Specdb::NmrOneD 73614 Specdb::NmrOneD 73615 Specdb::NmrOneD 73616 Specdb::NmrOneD 73617 Specdb::NmrOneD 73618 Specdb::NmrOneD 73619 Specdb::NmrOneD 73620 Specdb::NmrOneD 73621 Specdb::NmrOneD 73622 Specdb::NmrOneD 73623 Specdb::NmrOneD 73624 Specdb::NmrOneD 73625 Specdb::NmrOneD 73626 Specdb::NmrOneD 73627 Specdb::NmrOneD 73628 Specdb::NmrOneD 73629 Specdb::NmrOneD 73630 Specdb::NmrOneD 73631 FOBI:030496