1.0 2011-09-21 00:05:25 UTC 2015-10-09 22:29:32 UTC FDB021931 Vanillylmandelic acid Vanillylmandelic acid is one of the products of the catabolism of catecholamines (epinephrine, norepinephrine and dopamine). High levels of vanillylmandelic acid can indicate an adrenal gland tumor (pheochromocytoma) or another type of tumor that produces catecholamines. (WebMD) [HMDB] (4-Hydroxy-3-methoxyphenyl)glycolate (4-Hydroxy-3-methoxyphenyl)glycolic acid 3-methoxy-4-hydroxy-mandelic acid 3-Methoxy-4-hydroxymandelate 3-methoxy-4-hydroxymandelic acid 3-Methoxy-4-hydroxyphenylhydroxyacetate 3-Methoxy-4-hydroxyphenylhydroxyacetic acid 4-hydroxy 3-methoxymandelic acid 4-Hydroxy-3-methoxy-DL-mandelate 4-Hydroxy-3-methoxy-DL-mandelic acid 4-hydroxy-3-methoxy-Mandelate 4-hydroxy-3-methoxy-Mandelic acid 4-Hydroxy-3-methoxymandelate 4-Hydroxy-3-methoxymandelic acid 4'-Hydroxy-3'-methoxymandelate 4'-Hydroxy-3'-methoxymandelic acid DL-3-Methoxy-4-hydroxymandelate DL-3-Methoxy-4-hydroxymandelic acid DL-4-Hydroxy-3-methoxymandelate DL-4-Hydroxy-3-methoxymandelic acid DL-vanillomandelate DL-vanillomandelic acid DL-vanillylmandelate DL-vanillylmandelic acid HMMA Hydroxymethoxymandelic acid Lopac-H-0131 vainillylmandelic acid Vanillinmandelate Vanillinmandelic acid Vanillomandelate Vanillomandelic acid vanillyl-mandelic acid Vanillylmandelate vanillylmandellic acid vanillymandelic acid Vanilmandelate Vanilmandelic acid vanilylmandelic acid vanyl-mandelic acid vanylmandelic acid VMA C9H10O5 198.1727 198.05282343 (2S)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid (S)-hydroxy(4-hydroxy-3-methoxyphenyl)acetic acid 55-10-7 COC1=C(O)C=CC(=C1)[C@H](O)C(O)=O InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m0/s1 CGQCWMIAEPEHNQ-QMMMGPOBSA-N belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Methoxyphenols Organic compounds Benzenoids Phenols Methoxyphenols Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Alpha hydroxy acids and derivatives Anisoles Aromatic alcohols Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Methoxybenzenes Monocarboxylic acids and derivatives Organic oxides Phenoxy compounds Secondary alcohols 1-hydroxy-2-unsubstituted benzenoid Alcohol Alkyl aryl ether Alpha-hydroxy acid Anisole Aromatic alcohol Aromatic homomonocyclic compound 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 ether Phenoxy compound Secondary alcohol Solid logp 0.94 ALOGPS logs -1.58 ALOGPS solubility 5.16e+00 g/l ALOGPS logp 0.43 ChemAxon pka_strongest_acidic 3.11 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac (2S)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid ChemAxon average_mass 198.1727 ChemAxon mono_mass 198.05282343 ChemAxon smiles COC1=C(O)C=CC(=C1)[C@H](O)C(O)=O ChemAxon formula C9H10O5 ChemAxon inchi InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m0/s1 ChemAxon inchikey CGQCWMIAEPEHNQ-QMMMGPOBSA-N ChemAxon polar_surface_area 86.99 ChemAxon refractivity 47.15 ChemAxon polarizability 18.45 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Tyrosine Metabolism SMP00006 map00350 Specdb::NmrTwoD 1258 Specdb::MsIr 381 Specdb::MsIr 382 Specdb::MsIr 383 Specdb::CMs 18510 Specdb::CMs 37406 Specdb::CMs 137982 Specdb::CMs 145716 Specdb::CMs 1056887 Specdb::CMs 1056889 Specdb::CMs 1056891 Specdb::CMs 1056893 Specdb::CMs 1056895 Specdb::CMs 1056897 Specdb::CMs 1056899 Specdb::CMs 1056901 Specdb::CMs 1056903 Specdb::CMs 1056905 Specdb::CMs 1056907 Specdb::CMs 1056909 Specdb::CMs 1056910 Specdb::NmrOneD 1315 Specdb::NmrOneD 6462 Specdb::NmrOneD 6463 Specdb::NmrOneD 6464 Specdb::NmrOneD 6465 Specdb::NmrOneD 6466 Specdb::NmrOneD 6467 Specdb::NmrOneD 6468 Specdb::NmrOneD 6469 Specdb::NmrOneD 6470 Specdb::NmrOneD 6471 Specdb::NmrOneD 6472 Specdb::NmrOneD 6473 Specdb::NmrOneD 6474 Specdb::NmrOneD 6475 Specdb::NmrOneD 6476 Specdb::NmrOneD 6477 Specdb::NmrOneD 6478 Specdb::NmrOneD 6479 Specdb::NmrOneD 6480 Specdb::NmrOneD 6481 Specdb::MsMs 492 Specdb::MsMs 493 Specdb::MsMs 494 Specdb::MsMs 2257896 Specdb::MsMs 2258707 Specdb::MsMs 2259884 Specdb::MsMs 350860 Specdb::MsMs 350861 Specdb::MsMs 350862 Specdb::MsMs 2706638 Specdb::MsMs 2706639 Specdb::MsMs 2706640 Specdb::MsMs 307027 Specdb::MsMs 307028 Specdb::MsMs 307029 Specdb::MsMs 2999575 Specdb::MsMs 2999576 Specdb::MsMs 2999577 HMDB00291 #<Reference:0x000055ac407176f8> #<Reference:0x000055ac40717540> #<Reference:0x000055ac40717388> #<Reference:0x000055ac40717180> #<Reference:0x000055ac40716fa0> #<Reference:0x000055ac40716de8> #<Reference:0x000055ac40716c30> #<Reference:0x000055ac40716a78> #<Reference:0x000055ac407168c0> #<Reference:0x000055ac40716708> #<Reference:0x000055ac40716550> #<Reference:0x000055ac40716398> #<Reference:0x000055ac407161e0> #<Reference:0x000055ac40716028> #<Reference:0x000055ac40715e70> 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 sweet vanilla