1.0 2011-09-21 00:10:03 UTC 2017-10-04 21:28:27 UTC FDB022204 Isovalerylglutamic acid Isovalerylglutamic acid is an unusual mtabolite that has been found in the urine of patients with Isovaleric Acidemia due to Isovaleryl-CoA Dehydrogenase Deficiency (OMMBID: The Metabolic and Molecular Bases of Inherited Disease, Ch.93: Branched Chain Organic Acidurias) and in Multiple acyl-Co A dehydrogenation deficiency (MADD) (PMID 6862997) [HMDB]. Isovalerylglutamate is a biomarker for the consumption of cheese. Isovalerylglutamate Isovalerylglutamic acid N-isovaleryl-DL-glutamate N-isovaleryl-DL-glutamic acid C10H17NO5 231.2457 231.110672659 (2S)-2-(3-methylbutanamido)pentanedioic acid isovalerylglutamic acid 80154-63-8 CC(C)CC(=O)N[C@@H](CCC(O)=O)C(O)=O InChI=1S/C10H17NO5/c1-6(2)5-8(12)11-7(10(15)16)3-4-9(13)14/h6-7H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 HCVIJONZMYVLAW-ZETCQYMHSA-N belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Glutamic acid and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aliphatic acyclic compounds Branched fatty acids Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives N-acyl amines N-acyl-L-alpha-amino acids Organic oxides Organonitrogen compounds Organopnictogen compounds Secondary carboxylic acid amides Aliphatic acyclic compound Branched fatty acid Carbonyl group Carboxamide group Carboxylic acid Dicarboxylic acid or derivatives Fatty acid Fatty acyl Fatty amide Glutamic acid or derivatives Hydrocarbon derivative N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-amine N-acyl-l-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Secondary carboxylic acid amide Solid logp 0.27 ALOGPS logs -1.56 ALOGPS solubility 6.32e+00 g/l ALOGPS logp 0.32 ChemAxon pka_strongest_acidic 3.72 ChemAxon pka_strongest_basic -1.4 ChemAxon iupac (2S)-2-(3-methylbutanamido)pentanedioic acid ChemAxon average_mass 231.2457 ChemAxon mono_mass 231.110672659 ChemAxon smiles CC(C)CC(=O)N[C@@H](CCC(O)=O)C(O)=O ChemAxon formula C10H17NO5 ChemAxon inchi InChI=1S/C10H17NO5/c1-6(2)5-8(12)11-7(10(15)16)3-4-9(13)14/h6-7H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 ChemAxon inchikey HCVIJONZMYVLAW-ZETCQYMHSA-N ChemAxon polar_surface_area 103.7 ChemAxon refractivity 54.51 ChemAxon polarizability 23.33 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::NmrTwoD 1448 Specdb::CMs 20615 Specdb::CMs 37724 Specdb::CMs 146539 Specdb::CMs 1072806 Specdb::CMs 1072807 Specdb::CMs 1072809 Specdb::CMs 1072811 Specdb::CMs 1072813 Specdb::CMs 1072814 Specdb::CMs 1072816 Specdb::CMs 1072818 Specdb::CMs 1072820 Specdb::CMs 1072822 Specdb::CMs 1072824 Specdb::NmrOneD 1502 Specdb::NmrOneD 7482 Specdb::NmrOneD 7483 Specdb::NmrOneD 7484 Specdb::NmrOneD 7485 Specdb::NmrOneD 7486 Specdb::NmrOneD 7487 Specdb::NmrOneD 7488 Specdb::NmrOneD 7489 Specdb::NmrOneD 7490 Specdb::NmrOneD 7491 Specdb::NmrOneD 7492 Specdb::NmrOneD 7493 Specdb::NmrOneD 7494 Specdb::NmrOneD 7495 Specdb::NmrOneD 7496 Specdb::NmrOneD 7497 Specdb::NmrOneD 7498 Specdb::NmrOneD 7499 Specdb::NmrOneD 7500 Specdb::NmrOneD 7501 Specdb::MsMs 1020 Specdb::MsMs 1021 Specdb::MsMs 1022 Specdb::MsMs 311923 Specdb::MsMs 311924 Specdb::MsMs 311925 Specdb::MsMs 357037 Specdb::MsMs 357038 Specdb::MsMs 357039 Specdb::MsMs 2741596 Specdb::MsMs 2741597 Specdb::MsMs 2741598 Specdb::MsMs 2940641 Specdb::MsMs 2940642 Specdb::MsMs 2940643 HMDB00726 #<Reference:0x000055ce31f5bec8> 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