4-[2-[(1-Carboxy-4-hydroxybutyl)amino]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
PubChem CID: 135950961
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| Compound Synonyms | 111534-70-4, 4-[2-[(1-carboxy-4-hydroxybutyl)amino]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid, 1,2,3,4-Tetrahydro-4-[2-[(1-carboxy-4-hydroxybutyl)imino]ethylidene]pyridine-2,6-dicarboxylic acid, (4Z)-4-[2-(1-carboxy-4-hydroxybutyl)iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | RVPIQBBRHBAQKG-MCJCXDGGSA-N |
| Rotatable Bond Count | 8.0 |
| Synonyms | Humilixanthin |
| Heavy Atom Count | 23.0 |
| Compound Name | 4-[2-[(1-Carboxy-4-hydroxybutyl)amino]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid |
| Description | Iso. from the yellow-coloured root of beetroot Beta vulgaris. Humilixanthin is found in common beet and root vegetables. |
| Exact Mass | 326.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.111 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 565.0 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 326.3 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4Z)-4-[2-(1-carboxy-4-hydroxybutyl)iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C14H18N2O7/c17-5-1-2-9(12(18)19)15-4-3-8-6-10(13(20)21)16-11(7-8)14(22)23/h3-4,6,9,11,16-17H,1-2,5,7H2,(H,18,19)(H,20,21)(H,22,23)/b8-3+,15-4? |
| Smiles | C\1C(NC(=C/C1=C\C=NC(CCCO)C(=O)O)C(=O)O)C(=O)O |
| Xlogp | -0.4 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C14H18N2O7 |
- 1. Outgoing r'ship
FOUND_INto/from Beta Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all