1.0 2019-10-15 20:20:14 UTC 2019-10-15 20:20:17 UTC FDB093619 3,4-Dihydroxyphenylvaleric acid 4 sulfate C11H14O7S 290.29 290.046023965 5-[3-hydroxy-4-(sulfooxy)phenyl]pentanoic acid 5-[3-hydroxy-4-(sulfooxy)phenyl]pentanoic acid OC(=O)CCCCC1=CC(O)=C(OS(O)(=O)=O)C=C1 InChI=1S/C11H14O7S/c12-9-7-8(3-1-2-4-11(13)14)5-6-10(9)18-19(15,16)17/h5-7,12H,1-4H2,(H,13,14)(H,15,16,17) CABZBRSEXWBGOQ-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 -0.05 ALOGPS logs -2.76 ALOGPS solubility 4.99e-01 g/l ALOGPS logp 2.51 ChemAxon pka_strongest_acidic -2.1 ChemAxon pka_strongest_basic -4.4 ChemAxon iupac 5-[3-hydroxy-4-(sulfooxy)phenyl]pentanoic acid ChemAxon average_mass 290.29 ChemAxon mono_mass 290.046023965 ChemAxon smiles OC(=O)CCCCC1=CC(O)=C(OS(O)(=O)=O)C=C1 ChemAxon formula C11H14O7S ChemAxon inchi InChI=1S/C11H14O7S/c12-9-7-8(3-1-2-4-11(13)14)5-6-10(9)18-19(15,16)17/h5-7,12H,1-4H2,(H,13,14)(H,15,16,17) ChemAxon inchikey CABZBRSEXWBGOQ-UHFFFAOYSA-N ChemAxon polar_surface_area 121.13 ChemAxon refractivity 65.12 ChemAxon polarizability 27.23 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 167461 Specdb::MsMs 2327625 Specdb::MsMs 2327626 Specdb::MsMs 2327627 Specdb::MsMs 2634602 Specdb::MsMs 2634603 Specdb::MsMs 2634604 Specdb::NmrOneD 73512 Specdb::NmrOneD 73513 Specdb::NmrOneD 73514 Specdb::NmrOneD 73515 Specdb::NmrOneD 73516 Specdb::NmrOneD 73517 Specdb::NmrOneD 73518 Specdb::NmrOneD 73519 Specdb::NmrOneD 73520 Specdb::NmrOneD 73521 Specdb::NmrOneD 73522 Specdb::NmrOneD 73523 Specdb::NmrOneD 73524 Specdb::NmrOneD 73525 Specdb::NmrOneD 73526 Specdb::NmrOneD 73527 Specdb::NmrOneD 73528 Specdb::NmrOneD 73529 Specdb::NmrOneD 73530 Specdb::NmrOneD 73531 FOBI:08810