1.0 2011-09-21 01:39:14 UTC 2018-05-29 01:54:30 UTC FDB028403 Homovanillic acid sulfate Homovanillic acid sulfate is a component of olive oil and is a major catecholamine metabolite.It is used as a reagent to detect oxidative enzymes, and is associated with dopamine levels in the brain. In psychiatry and neuroscience, brain and cerebrospinal fluid levels of homovanillic acid (HVA) are measured as a marker of metabolic stress caused by 2-deoxy-D-glucose. HVA presence supports a diagnosis of neuroblastoma and malignant pheochromocytoma. [HMDB] 3-methoxy-4-(sulfooxy)-benzeneacetic acid 4-Sulfooxy-3-methoxy-benzeneacetic acid 4-Sulfooxy-3-methoxyphenylacetic acid Homovanillic acid 4-sulfate C9H10O7S 262.237 262.014723364 2-[3-methoxy-4-(sulfooxy)phenyl]acetic acid [3-methoxy-4-(sulfooxy)phenyl]acetic acid 38339-06-9 COC1=CC(CC(O)=O)=CC=C1OS(O)(=O)=O InChI=1S/C9H10O7S/c1-15-8-4-6(5-9(10)11)2-3-7(8)16-17(12,13)14/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14) IACOAKYXFIWAQN-UHFFFAOYSA-N belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Phenylsulfates Organic compounds Organic acids and derivatives Organic sulfuric acids and derivatives Arylsulfates Aromatic homomonocyclic compounds Alkyl aryl ethers Anisoles Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Methoxybenzenes Monocarboxylic acids and derivatives Organic oxides Phenoxy compounds Sulfuric acid monoesters Alkyl aryl ether Anisole Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Ether Hydrocarbon derivative Methoxybenzene Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenol ether Phenoxy compound Phenylsulfate Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Solid logp -0.75 ALOGPS logs -2.29 ALOGPS solubility 1.34e+00 g/l ALOGPS logp 0.67 ChemAxon pka_strongest_acidic -2.2 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac 2-[3-methoxy-4-(sulfooxy)phenyl]acetic acid ChemAxon average_mass 262.237 ChemAxon mono_mass 262.014723364 ChemAxon smiles COC1=CC(CC(O)=O)=CC=C1OS(O)(=O)=O ChemAxon formula C9H10O7S ChemAxon inchi InChI=1S/C9H10O7S/c1-15-8-4-6(5-9(10)11)2-3-7(8)16-17(12,13)14/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14) ChemAxon inchikey IACOAKYXFIWAQN-UHFFFAOYSA-N ChemAxon polar_surface_area 110.13 ChemAxon refractivity 55.8 ChemAxon polarizability 23.02 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 6 ChemAxon donor_count 2 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 5995 Specdb::CMs 39774 Specdb::CMs 159040 Specdb::NmrOneD 94132 Specdb::NmrOneD 94133 Specdb::NmrOneD 94134 Specdb::NmrOneD 94135 Specdb::NmrOneD 94136 Specdb::NmrOneD 94137 Specdb::NmrOneD 94138 Specdb::NmrOneD 94139 Specdb::NmrOneD 94140 Specdb::NmrOneD 94141 Specdb::NmrOneD 94142 Specdb::NmrOneD 94143 Specdb::NmrOneD 94144 Specdb::NmrOneD 94145 Specdb::NmrOneD 94146 Specdb::NmrOneD 94147 Specdb::NmrOneD 94148 Specdb::NmrOneD 94149 Specdb::NmrOneD 94150 Specdb::NmrOneD 94151 Specdb::MsMs 99762 Specdb::MsMs 99763 Specdb::MsMs 99764 Specdb::MsMs 164946 Specdb::MsMs 164947 Specdb::MsMs 164948 Specdb::MsMs 2255976 Specdb::MsMs 2256654 Specdb::MsMs 2257955 Specdb::MsMs 2258600 Specdb::MsMs 2259960 Specdb::MsMs 2413195 Specdb::MsMs 2413196 Specdb::MsMs 2413197 Specdb::MsMs 2552015 Specdb::MsMs 2552016 Specdb::MsMs 2552017 HMDB11719 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823