1.0 2011-09-21 00:12:00 UTC 2015-07-21 06:57:09 UTC FDB022315 Vanillactic acid Vanillactic acid is an acidic catecholamine metabolite present in normal human urine (PMID 7524950), in normal human CSF (PMID 7914240), and increased in the CSF of newborns with neonatal epileptic encephalopathy mimicking aromatic L-amino acid decarboxylase deficiency (PMID 12200739) [HMDB] &alpha;,4-dihydroxy-3-methoxybenzenepropanoate &alpha;,4-dihydroxy-3-methoxybenzenepropanoic acid 3-(3-Methoxy-4-hydroxyphenyl)lactate 3-(3-Methoxy-4-hydroxyphenyl)lactic acid 3-(4-hydroxy-3-methoxyphenyl)-Lactate 3-(4-hydroxy-3-methoxyphenyl)-Lactic acid 3-(4-Hydroxy-3-methoxyphenyl)lactate 3-(4-Hydroxy-3-methoxyphenyl)lactic acid 3-Methoxy-4-hydroxyphenyllactate 3-Methoxy-4-hydroxyphenyllactic acid 4-hydroxy-3-methoxyphenyllactic acid b-(4-Hydroxy-3-methoxyphenyl)lactate b-(4-Hydroxy-3-methoxyphenyl)lactic acid beta-(4-Hydroxy-3-methoxyphenyl)lactate beta-(4-Hydroxy-3-methoxyphenyl)lactic acid Vanillactate Vanillactic acid Vanillylactate Vanillylactic acid Vanillyllactate Vanillyllactic acid VLA C10H12O5 212.1993 212.068473494 2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid vanillactic acid 2475-56-1 COC1=CC(CC(O)C(O)=O)=CC=C1O InChI=1S/C10H12O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,8,11-12H,4H2,1H3,(H,13,14) SVYIZYRTOYHQRE-UHFFFAOYSA-N belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. Phenylpropanoic acids Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Alpha hydroxy acids and derivatives Anisoles Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Monocarboxylic acids and derivatives Organic oxides Phenoxy compounds Secondary alcohols 1-hydroxy-2-unsubstituted benzenoid 3-phenylpropanoic-acid Alcohol Alkyl aryl ether Alpha-hydroxy acid Anisole Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Ether Hydrocarbon derivative Hydroxy acid Methoxybenzene Methoxyphenol Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenol Phenol ether Phenoxy compound Secondary alcohol a small molecule Solid logp 1.08 ALOGPS logs -1.69 ALOGPS solubility 4.30e+00 g/l ALOGPS logp 0.72 ChemAxon pka_strongest_acidic 3.37 ChemAxon pka_strongest_basic -3.8 ChemAxon iupac 2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid ChemAxon average_mass 212.1993 ChemAxon mono_mass 212.068473494 ChemAxon smiles COC1=CC(CC(O)C(O)=O)=CC=C1O ChemAxon formula C10H12O5 ChemAxon inchi InChI=1S/C10H12O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,8,11-12H,4H2,1H3,(H,13,14) ChemAxon inchikey SVYIZYRTOYHQRE-UHFFFAOYSA-N ChemAxon polar_surface_area 86.99 ChemAxon refractivity 51.9 ChemAxon polarizability 20.58 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::NmrTwoD 1543 Specdb::NmrOneD 1602 Specdb::NmrOneD 21042 Specdb::NmrOneD 21043 Specdb::NmrOneD 21044 Specdb::NmrOneD 21045 Specdb::NmrOneD 21046 Specdb::NmrOneD 21047 Specdb::NmrOneD 21048 Specdb::NmrOneD 21049 Specdb::NmrOneD 21050 Specdb::NmrOneD 21051 Specdb::NmrOneD 21052 Specdb::NmrOneD 21053 Specdb::NmrOneD 21054 Specdb::NmrOneD 21055 Specdb::NmrOneD 21056 Specdb::NmrOneD 21057 Specdb::NmrOneD 21058 Specdb::NmrOneD 21059 Specdb::NmrOneD 21060 Specdb::NmrOneD 21061 Specdb::MsMs 1300 Specdb::MsMs 1301 Specdb::MsMs 1302 Specdb::MsMs 302329 Specdb::MsMs 302330 Specdb::MsMs 302331 Specdb::MsMs 345031 Specdb::MsMs 345032 Specdb::MsMs 345033 Specdb::MsMs 2389175 Specdb::MsMs 2389176 Specdb::MsMs 2389177 Specdb::MsMs 2573477 Specdb::MsMs 2573478 Specdb::MsMs 2573479 Specdb::CMs 16437 Specdb::CMs 37841 Specdb::CMs 152292 Specdb::CMs 1081592 Specdb::CMs 1081593 Specdb::CMs 1081595 Specdb::CMs 1081597 Specdb::CMs 1081599 Specdb::CMs 1081601 Specdb::CMs 1081602 Specdb::CMs 1081604 Specdb::CMs 1081606 Specdb::CMs 1081608 Specdb::CMs 1081609 Specdb::CMs 1081611 Specdb::CMs 1081613 HMDB00913 #<Reference:0x000055ce32002980> #<Reference:0x000055ce320027c8> #<Reference:0x000055ce32002610> #<Reference:0x000055ce32002458> #<Reference:0x000055ce32002278> #<Reference:0x000055ce320020c0> #<Reference:0x000055ce32001f08> #<Reference:0x000055ce32001d50> #<Reference:0x000055ce32001b98> #<Reference:0x000055ce320019e0> #<Reference:0x000055ce32001828> 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