1.0 2011-09-21 00:36:58 UTC 2015-07-21 06:57:56 UTC FDB023929 Methylisocitric acid Methylisocitric acid is a product of bacterial metabolism in the gut. It can be produced by 2-methylisocitrate lyase and by 2-methylisocitrate dehydratase. [HMDB] (2R,3S)2-methylisocitrate (2S,3R)-3-Hydroxybutane-1,2,3-tricarboxylate 3-Carboxy-2,3-dideoxy-4-C-methylpentaric acid 3-Hydroxy-1,2,3-butanetricarboxylate 3-hydroxy-1,2,3-Butanetricarboxylic acid 3-hydroxybutane-1,2,3-tricarboxylic acid Alpha-methylisocitrate D.L-methylisocitrate DL-Methylisocitric acid DL-threo-alpha-methylisocitrate Methylisocitric acid Threo-alpha-methylisocitrate C7H10O7 206.1501 206.042652674 1-hydroxy-1-methylpropane-1,2,3-tricarboxylic acid α-methylisocitric acid CC(O)(C(CC(O)=O)C(O)=O)C(O)=O InChI=1S/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13) HHKPKXCSHMJWCF-UHFFFAOYSA-N belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Tricarboxylic acids and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives Aliphatic acyclic compounds Alpha hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Organic oxides Tertiary alcohols Alcohol Aliphatic acyclic compound Alpha-hydroxy acid Carbonyl group Carboxylic acid Hydrocarbon derivative Hydroxy acid Organic oxide Organic oxygen compound Organooxygen compound Tertiary alcohol Tricarboxylic acid or derivatives Solid logp -0.87 ALOGPS logs -0.14 ALOGPS solubility 1.49e+02 g/l ALOGPS logp -1 ChemAxon pka_strongest_acidic 3.17 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac 1-hydroxy-1-methylpropane-1,2,3-tricarboxylic acid ChemAxon average_mass 206.1501 ChemAxon mono_mass 206.042652674 ChemAxon smiles CC(O)(C(CC(O)=O)C(O)=O)C(O)=O ChemAxon formula C7H10O7 ChemAxon inchi InChI=1S/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13) ChemAxon inchikey HHKPKXCSHMJWCF-UHFFFAOYSA-N ChemAxon polar_surface_area 132.13 ChemAxon refractivity 40.43 ChemAxon polarizability 17.37 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 7 ChemAxon donor_count 4 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 25727 Specdb::MsMs 25728 Specdb::MsMs 25729 Specdb::MsMs 32285 Specdb::MsMs 32286 Specdb::MsMs 32287 Specdb::MsMs 2670585 Specdb::MsMs 2670586 Specdb::MsMs 2670587 Specdb::MsMs 3008605 Specdb::MsMs 3008606 Specdb::MsMs 3008607 Specdb::NmrOneD 10982 Specdb::NmrOneD 10983 Specdb::NmrOneD 10984 Specdb::NmrOneD 10985 Specdb::NmrOneD 10986 Specdb::NmrOneD 10987 Specdb::NmrOneD 10988 Specdb::NmrOneD 10989 Specdb::NmrOneD 10990 Specdb::NmrOneD 10991 Specdb::NmrOneD 10992 Specdb::NmrOneD 10993 Specdb::NmrOneD 10994 Specdb::NmrOneD 10995 Specdb::NmrOneD 10996 Specdb::NmrOneD 10997 Specdb::NmrOneD 10998 Specdb::NmrOneD 10999 Specdb::NmrOneD 11000 Specdb::NmrOneD 11001 Specdb::CMs 2431 Specdb::CMs 39021 Specdb::CMs 168257 HMDB06471 15607