1.0 2019-10-15 20:23:12 UTC 2019-10-15 20:23:13 UTC FDB093627 3,5-Dihydroxyphenylvaleric acid sulfate C11H14O7S 290.29 290.046023965 5-[3-hydroxy-5-(sulfooxy)phenyl]pentanoic acid 5-[3-hydroxy-5-(sulfooxy)phenyl]pentanoic acid OC(=O)CCCCC1=CC(O)=CC(OS(O)(=O)=O)=C1 InChI=1S/C11H14O7S/c12-9-5-8(3-1-2-4-11(13)14)6-10(7-9)18-19(15,16)17/h5-7,12H,1-4H2,(H,13,14)(H,15,16,17) GXGQOCNOANVHKV-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 Monocarboxylic acids and derivatives Organic oxides Phenoxy compounds Phenylsulfates Sulfuric acid monoesters 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Aromatic homomonocyclic compound Arylsulfate Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Hydroxy fatty acid Medium-chain fatty acid Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organooxygen compound Phenol Phenoxy compound Phenylsulfate Sulfate-ester Sulfated fatty acid Sulfuric acid ester Sulfuric acid monoester logp -0.14 ALOGPS logs -2.76 ALOGPS solubility 5.00e-01 g/l ALOGPS logp 1.86 ChemAxon pka_strongest_acidic -1.9 ChemAxon pka_strongest_basic -6 ChemAxon iupac 5-[3-hydroxy-5-(sulfooxy)phenyl]pentanoic acid ChemAxon average_mass 290.29 ChemAxon mono_mass 290.046023965 ChemAxon smiles OC(=O)CCCCC1=CC(O)=CC(OS(O)(=O)=O)=C1 ChemAxon formula C11H14O7S ChemAxon inchi InChI=1S/C11H14O7S/c12-9-5-8(3-1-2-4-11(13)14)6-10(7-9)18-19(15,16)17/h5-7,12H,1-4H2,(H,13,14)(H,15,16,17) ChemAxon inchikey GXGQOCNOANVHKV-UHFFFAOYSA-N ChemAxon polar_surface_area 121.13 ChemAxon refractivity 65.12 ChemAxon polarizability 27.37 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 149643 Specdb::MsMs 1312525 Specdb::MsMs 1312526 Specdb::MsMs 1312527 Specdb::MsMs 1426990 Specdb::MsMs 1426991 Specdb::MsMs 1426992 Specdb::MsMs 2720601 Specdb::MsMs 2720602 Specdb::MsMs 2720603 Specdb::MsMs 2958303 Specdb::MsMs 2958304 Specdb::MsMs 2958305 Specdb::NmrOneD 73572 Specdb::NmrOneD 73573 Specdb::NmrOneD 73574 Specdb::NmrOneD 73575 Specdb::NmrOneD 73576 Specdb::NmrOneD 73577 Specdb::NmrOneD 73578 Specdb::NmrOneD 73579 Specdb::NmrOneD 73580 Specdb::NmrOneD 73581 Specdb::NmrOneD 73582 Specdb::NmrOneD 73583 Specdb::NmrOneD 73584 Specdb::NmrOneD 73585 Specdb::NmrOneD 73586 Specdb::NmrOneD 73587 Specdb::NmrOneD 73588 Specdb::NmrOneD 73589 Specdb::NmrOneD 73590 Specdb::NmrOneD 73591 FOBI:08813