1.0 2010-04-08 22:04:49 UTC 2020-02-24 19:10:19 UTC FDB001055 Vulgaxanthin I Yellow pigment from Beta subspecies Food colourant. Vulgaxanthin I is found in red beetroot, common beet, and root vegetables. Vulgaxanthin I Vulgaxanthin-I C14H17N3O7 339.3007 339.106649913 (4Z)-4-[(2E)-2-[(3-carbamoyl-1-carboxypropyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid (4Z)-4-[(2E)-2-[(3-carbamoyl-1-carboxypropyl)imino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid 904-62-1 NC(=O)CCC(\N=C\C=C1\CC(NC(=C1)C(O)=O)C(O)=O)C(O)=O InChI=1S/C14H17N3O7/c15-11(18)2-1-8(12(19)20)16-4-3-7-5-9(13(21)22)17-10(6-7)14(23)24/h3-5,8,10,17H,1-2,6H2,(H2,15,18)(H,19,20)(H,21,22)(H,23,24)/b7-3+,16-4+ PDBJJFJKNSKTSW-SIABEIIVSA-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 heteromonocyclic compounds Alpha amino acids Amino acids Azacyclic compounds Carbonyl compounds Carboxylic acid salts Carboxylic acids Dialkylamines Enamines Fatty amides Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions Organopnictogen compounds Primary aldimines Primary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Shiff bases Tetrahydropyridines Tricarboxylic acids and derivatives Aldimine Aliphatic heteromonocyclic compound Alpha-amino acid Amine Amino acid Azacycle Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid salt Enamine Fatty acyl Fatty amide Glutamine or derivatives Hydrocarbon derivative Hydropyridine Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organic zwitterion Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aldimine Primary carboxylic acid amide Propargyl-type 1,3-dipolar organic compound Secondary aliphatic amine Secondary amine Shiff base Tetrahydropyridine Tricarboxylic acid or derivatives logp -0.32 ALOGPS logs -3.12 ALOGPS solubility 2.58e-01 g/l ALOGPS logp -3.8 ChemAxon pka_strongest_acidic 1.64 ChemAxon pka_strongest_basic 8.59 ChemAxon iupac (4Z)-4-[(2E)-2-[(3-carbamoyl-1-carboxypropyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid ChemAxon average_mass 339.3007 ChemAxon mono_mass 339.106649913 ChemAxon smiles NC(=O)CCC(\N=C\C=C1\CC(NC(=C1)C(O)=O)C(O)=O)C(O)=O ChemAxon formula C14H17N3O7 ChemAxon inchi InChI=1S/C14H17N3O7/c15-11(18)2-1-8(12(19)20)16-4-3-7-5-9(13(21)22)17-10(6-7)14(23)24/h3-5,8,10,17H,1-2,6H2,(H2,15,18)(H,19,20)(H,21,22)(H,23,24)/b7-3+,16-4+ ChemAxon inchikey PDBJJFJKNSKTSW-SIABEIIVSA-N ChemAxon polar_surface_area 179.38 ChemAxon refractivity 80.92 ChemAxon polarizability 32.17 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10836 Specdb::CMs 41584 Specdb::CMs 150400 Specdb::NmrOneD 16342 Specdb::NmrOneD 16343 Specdb::NmrOneD 16344 Specdb::NmrOneD 16345 Specdb::NmrOneD 16346 Specdb::NmrOneD 16347 Specdb::NmrOneD 16348 Specdb::NmrOneD 16349 Specdb::NmrOneD 16350 Specdb::NmrOneD 16351 Specdb::NmrOneD 16352 Specdb::NmrOneD 16353 Specdb::NmrOneD 16354 Specdb::NmrOneD 16355 Specdb::NmrOneD 16356 Specdb::NmrOneD 16357 Specdb::NmrOneD 16358 Specdb::NmrOneD 16359 Specdb::NmrOneD 16360 Specdb::NmrOneD 16361 Specdb::MsMs 70356 Specdb::MsMs 70357 Specdb::MsMs 70358 Specdb::MsMs 128841 Specdb::MsMs 128842 Specdb::MsMs 128843 Specdb::MsMs 2695446 Specdb::MsMs 2695447 Specdb::MsMs 2695448 Specdb::MsMs 2986771 Specdb::MsMs 2986772 Specdb::MsMs 2986773 HMDB29840 #<Reference:0x000055ce32865320> Common beet Type 1 specific Beta vulgaris 161934 Red beetroot Type 1 specific Beta vulgaris var. rubra Root vegetables Unknown generic