1.0 2011-09-21 01:39:10 UTC 2015-07-21 06:59:24 UTC FDB028400 Vanilpyruvic acid Vanilpyruvic acid is a catecholamine metabolite and precursor to vanilactic acid. Accumulation in urine is indicative of Aromatic L-aminoacid decarboxylase deficiency (PMID 16288991). [HMDB] 4-Hydroxy-3-methoxyphenylpyruvate 4-Hydroxy-3-methoxyphenylpyruvic acid Vanil pyruvic acid Vanilpyruvate C10H10O5 210.1834 210.05282343 3-(4-hydroxy-3-methoxyphenyl)-2-oxopropanoic acid 3-(4-hydroxy-3-methoxyphenyl)-2-oxopropanoic acid 1081-71-6 COC1=C(O)C=CC(CC(=O)C(O)=O)=C1 InChI=1S/C10H10O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,11H,4H2,1H3,(H,13,14) YGQHQTMRZPHIBB-UHFFFAOYSA-N belongs to the class of organic compounds known as phenylpyruvic acid derivatives. Phenylpyruvic acid derivatives are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid. Phenylpyruvic acid derivatives Organic compounds Benzenoids Benzene and substituted derivatives Phenylpyruvic acid derivatives Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Alpha-hydroxy ketones Alpha-keto acids and derivatives Anisoles Carboxylic acids Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Monocarboxylic acids and derivatives Organic oxides Phenoxy compounds Phenylpropanoic acids 1-hydroxy-2-unsubstituted benzenoid 3-phenylpropanoic-acid Alkyl aryl ether Alpha-hydroxy ketone Alpha-keto acid Anisole Aromatic homomonocyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Ether Hydrocarbon derivative Keto acid Ketone Methoxybenzene Methoxyphenol Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Phenol Phenol ether Phenoxy compound Phenylpyruvate a small molecule Solid logp 1.36 ALOGPS logs -2.21 ALOGPS solubility 1.30e+00 g/l ALOGPS logp 1.44 ChemAxon pka_strongest_acidic 2.73 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac 3-(4-hydroxy-3-methoxyphenyl)-2-oxopropanoic acid ChemAxon average_mass 210.1834 ChemAxon mono_mass 210.05282343 ChemAxon smiles COC1=C(O)C=CC(CC(=O)C(O)=O)=C1 ChemAxon formula C10H10O5 ChemAxon inchi InChI=1S/C10H10O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,11H,4H2,1H3,(H,13,14) ChemAxon inchikey YGQHQTMRZPHIBB-UHFFFAOYSA-N ChemAxon polar_surface_area 83.83 ChemAxon refractivity 51.16 ChemAxon polarizability 19.53 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 5943 Specdb::CMs 39770 Specdb::CMs 146678 Specdb::MsIr 2576 Specdb::MsIr 2577 Specdb::MsIr 2578 Specdb::MsMs 67197 Specdb::MsMs 67198 Specdb::MsMs 67199 Specdb::MsMs 124950 Specdb::MsMs 124951 Specdb::MsMs 124952 Specdb::MsMs 2460271 Specdb::MsMs 2460272 Specdb::MsMs 2460273 Specdb::MsMs 2477909 Specdb::MsMs 2477910 Specdb::MsMs 2477911 HMDB11714 #<Reference:0x000055ce317f2768> 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