1.0 2010-04-08 22:11:28 UTC 2019-11-26 03:10:47 UTC FDB014801 N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine Isolated from the mushroom Agaricus bisporus (button mushroom). N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine is found in mushrooms. gamma-L-glutaminyl-3,4-benzoquinone N-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)glutamine; L-form C11H12N2O5 252.2234 252.074621504 2-amino-4-[(3,4-dioxocyclohexa-1,5-dien-1-yl)carbamoyl]butanoic acid 2-amino-4-[(3,4-dioxocyclohexa-1,5-dien-1-yl)carbamoyl]butanoic acid 30382-25-3 NC(CCC(=O)NC1=CC(=O)C(=O)C=C1)C(O)=O InChI=1S/C11H12N2O5/c12-7(11(17)18)2-4-10(16)13-6-1-3-8(14)9(15)5-6/h1,3,5,7H,2,4,12H2,(H,13,16)(H,17,18) PIJUAYKLMIQQRF-UHFFFAOYSA-N belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Glutamine and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aliphatic homomonocyclic compounds Alpha amino acids Amino acids Carboxylic acids Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines O-benzoquinones Organic oxides Organopnictogen compounds Secondary carboxylic acid amides Vinylogous amides Aliphatic homomonocyclic compound Alpha-amino acid Amine Amino acid Carbonyl group Carboxamide group Carboxylic acid Cyclic ketone Fatty acyl Fatty amide Glutamine or derivatives Hydrocarbon derivative Ketone Monocarboxylic acid or derivatives N-acyl-amine O-benzoquinone Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Quinone Secondary carboxylic acid amide Vinylogous amide logp -2.00 ALOGPS logs -2.09 ALOGPS solubility 2.03e+00 g/l ALOGPS logp -3.1 ChemAxon pka_strongest_acidic 1.99 ChemAxon pka_strongest_basic 8.91 ChemAxon iupac 2-amino-4-[(3,4-dioxocyclohexa-1,5-dien-1-yl)carbamoyl]butanoic acid ChemAxon average_mass 252.2234 ChemAxon mono_mass 252.074621504 ChemAxon smiles NC(CCC(=O)NC1=CC(=O)C(=O)C=C1)C(O)=O ChemAxon formula C11H12N2O5 ChemAxon inchi InChI=1S/C11H12N2O5/c12-7(11(17)18)2-4-10(16)13-6-1-3-8(14)9(15)5-6/h1,3,5,7H,2,4,12H2,(H,13,16)(H,17,18) ChemAxon inchikey PIJUAYKLMIQQRF-UHFFFAOYSA-N ChemAxon polar_surface_area 126.56 ChemAxon refractivity 62.82 ChemAxon polarizability 23.04 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 18310 Specdb::CMs 44675 Specdb::CMs 169140 Specdb::NmrOneD 133098 Specdb::NmrOneD 133099 Specdb::NmrOneD 133100 Specdb::NmrOneD 133101 Specdb::NmrOneD 133102 Specdb::NmrOneD 133103 Specdb::NmrOneD 133104 Specdb::NmrOneD 133105 Specdb::NmrOneD 133106 Specdb::NmrOneD 133107 Specdb::NmrOneD 133108 Specdb::NmrOneD 133109 Specdb::NmrOneD 133110 Specdb::NmrOneD 133111 Specdb::NmrOneD 133112 Specdb::NmrOneD 133113 Specdb::NmrOneD 133114 Specdb::NmrOneD 133115 Specdb::NmrOneD 133116 Specdb::NmrOneD 133117 Specdb::MsMs 52158 Specdb::MsMs 52159 Specdb::MsMs 52160 Specdb::MsMs 162834 Specdb::MsMs 162835 Specdb::MsMs 162836 Specdb::MsMs 2393101 Specdb::MsMs 2393102 Specdb::MsMs 2393103 Specdb::MsMs 2572091 Specdb::MsMs 2572092 Specdb::MsMs 2572093 HMDB35993 #<Reference:0x000055ce3193d4b0> Common mushroom Type 1 specific Agaricus bisporus 5341 Mushrooms Unknown generic Oyster mushroom Type 1 specific Pleurotus ostreatus 5322