1.0 2010-04-08 22:14:08 UTC 2019-11-26 03:17:07 UTC FDB019113 N-Salicyloylaspartic acid Constituent of kidney beans (Phaseolus vulgaris) and grape (Vitis subspecies). N-Salicyloylaspartic acid is found in many foods, some of which are green bean, yellow wax bean, pulses, and fruits. Aspartic acid, n-salicyloyl- L-Aspartic acid, N-(2-hydroxybenzoyl)- N-(2-Hydroxybenzoyl)-L-aspartic acid N-Salicyloyl-aspartic acid N-Salicyloylaspartic acid C11H11NO6 253.2081 253.058637089 2-[(2-hydroxyphenyl)formamido]butanedioic acid 2-[(2-hydroxyphenyl)formamido]butanedioic acid 56145-94-9 OC(=O)CC(NC(=O)C1=C(O)C=CC=C1)C(O)=O InChI=1S/C11H11NO6/c13-8-4-2-1-3-6(8)10(16)12-7(11(17)18)5-9(14)15/h1-4,7,13H,5H2,(H,12,16)(H,14,15)(H,17,18) JMJWCANHASMNST-UHFFFAOYSA-N belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Aspartic acid and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Benzoyl derivatives Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Hippuric acids Hydrocarbon derivatives N-acyl-alpha amino acids Organic oxides Organonitrogen compounds Organopnictogen compounds Salicylamides Secondary carboxylic acid amides Vinylogous acids 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Aromatic homomonocyclic compound Aspartic acid or derivatives Benzamide Benzenoid Benzoic acid or derivatives Benzoyl Carbonyl group Carboxamide group Carboxylic acid Dicarboxylic acid or derivatives Hippuric acid Hippuric acid or derivatives Hydrocarbon derivative Monocyclic benzene moiety N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol Salicylamide Salicylic acid or derivatives Secondary carboxylic acid amide Vinylogous acid logp 0.62 ALOGPS logs -1.91 ALOGPS solubility 3.13e+00 g/l ALOGPS logp 0.8 ChemAxon pka_strongest_acidic 3.14 ChemAxon pka_strongest_basic -1.9 ChemAxon iupac 2-[(2-hydroxyphenyl)formamido]butanedioic acid ChemAxon average_mass 253.2081 ChemAxon mono_mass 253.058637089 ChemAxon smiles OC(=O)CC(NC(=O)C1=C(O)C=CC=C1)C(O)=O ChemAxon formula C11H11NO6 ChemAxon inchi InChI=1S/C11H11NO6/c13-8-4-2-1-3-6(8)10(16)12-7(11(17)18)5-9(14)15/h1-4,7,13H,5H2,(H,12,16)(H,14,15)(H,17,18) ChemAxon inchikey JMJWCANHASMNST-UHFFFAOYSA-N ChemAxon polar_surface_area 123.93 ChemAxon refractivity 58.63 ChemAxon polarizability 23.2 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 9745 Specdb::CMs 46440 Specdb::CMs 137759 Specdb::CMs 145493 Specdb::NmrOneD 33542 Specdb::NmrOneD 33543 Specdb::NmrOneD 33544 Specdb::NmrOneD 33545 Specdb::NmrOneD 33546 Specdb::NmrOneD 33547 Specdb::NmrOneD 33548 Specdb::NmrOneD 33549 Specdb::NmrOneD 33550 Specdb::NmrOneD 33551 Specdb::NmrOneD 33552 Specdb::NmrOneD 33553 Specdb::NmrOneD 33554 Specdb::NmrOneD 33555 Specdb::NmrOneD 33556 Specdb::NmrOneD 33557 Specdb::NmrOneD 33558 Specdb::NmrOneD 33559 Specdb::NmrOneD 33560 Specdb::NmrOneD 33561 Specdb::MsMs 79737 Specdb::MsMs 79738 Specdb::MsMs 79739 Specdb::MsMs 140397 Specdb::MsMs 140398 Specdb::MsMs 140399 Specdb::MsMs 3055373 Specdb::MsMs 3055374 Specdb::MsMs 3055375 Specdb::MsMs 3111542 Specdb::MsMs 3111543 Specdb::MsMs 3111544 HMDB39506 #<Reference:0x000055ce3244e9f8> Fruits Unknown generic Green bean Type 1 specific Phaseolus vulgaris 3885 Pulses Unknown generic Yellow wax bean Type 1 specific Phaseolus vulgaris 3885