1.0 2011-09-21 00:27:39 UTC 2015-07-21 06:57:38 UTC FDB023295 Gentisate aldehyde Gentisate aldehyde is a substrate of the enzyme aldehyde oxidase 1 [EC:1.2.3.1] in Valine, leucine and isoleucine degradation, Tyrosine metabolism, Tryptophan metabolism, Vitamin B6 metabolism and Nicotinate and nicotinamide metabolism. (KEGG) [HMDB] 2,5-dihydroxybenzaldehyde 2,5-Dihydroxybenzaldehyde polymer Gentisaldehyde Gentisic acid aldehyde C7H6O3 138.1207 138.031694058 2,5-dihydroxybenzaldehyde 2,5-dihydroxybenzaldehyde 1194-98-5 OC1=CC(C=O)=C(O)C=C1 InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H CLFRCXCBWIQVRN-UHFFFAOYSA-N belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group. Hydroxybenzaldehydes Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids Benzoyl derivatives Hydrocarbon derivatives Hydroquinones Organic oxides Vinylogous acids 1-hydroxy-2-unsubstituted benzenoid Aromatic homomonocyclic compound Benzenoid Benzoyl Hydrocarbon derivative Hydroquinone Hydroxybenzaldehyde Monocyclic benzene moiety Organic oxide Phenol Vinylogous acid dihydroxybenzaldehyde Solid logp 1.02 ALOGPS logs -0.97 ALOGPS solubility 1.49e+01 g/l ALOGPS logp 1.73 ChemAxon pka_strongest_acidic 8.76 ChemAxon pka_strongest_basic -5.9 ChemAxon iupac 2,5-dihydroxybenzaldehyde ChemAxon average_mass 138.1207 ChemAxon mono_mass 138.031694058 ChemAxon smiles OC1=CC(C=O)=C(O)C=C1 ChemAxon formula C7H6O3 ChemAxon inchi InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H ChemAxon inchikey CLFRCXCBWIQVRN-UHFFFAOYSA-N ChemAxon polar_surface_area 57.53 ChemAxon refractivity 36.6 ChemAxon polarizability 12.84 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 2102 Specdb::MsIr 2103 Specdb::MsIr 2104 Specdb::CMs 1368 Specdb::CMs 14482 Specdb::CMs 31496 Specdb::CMs 32287 Specdb::CMs 38699 Specdb::CMs 149645 Specdb::NmrOneD 41442 Specdb::NmrOneD 41443 Specdb::NmrOneD 41444 Specdb::NmrOneD 41445 Specdb::NmrOneD 41446 Specdb::NmrOneD 41447 Specdb::NmrOneD 41448 Specdb::NmrOneD 41449 Specdb::NmrOneD 41450 Specdb::NmrOneD 41451 Specdb::NmrOneD 41452 Specdb::NmrOneD 41453 Specdb::NmrOneD 41454 Specdb::NmrOneD 41455 Specdb::NmrOneD 41456 Specdb::NmrOneD 41457 Specdb::NmrOneD 41458 Specdb::NmrOneD 41459 Specdb::NmrOneD 41460 Specdb::NmrOneD 41461 Specdb::MsMs 28952 Specdb::MsMs 28953 Specdb::MsMs 28954 Specdb::MsMs 35510 Specdb::MsMs 35511 Specdb::MsMs 35512 Specdb::MsMs 2248816 Specdb::MsMs 2807348 Specdb::MsMs 2807349 Specdb::MsMs 2807350 Specdb::MsMs 2898813 Specdb::MsMs 2898814 Specdb::MsMs 2898815 HMDB04062 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