Betalanic acid
PubChem CID: 6123097
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Betalanic acid, SCHEMBL9064574, 1,2,3,4-Tetrahydro-4-(oxoethylidene)-2,6-pyridinedicarboxylic acid |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 15.0 |
| Description | Precursor of betalains pigments in plants of the Centrospermae. Detected in Beta vulgaris (beetroot). Betalamic acid is found in red beetroot, common beet, and root vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 369.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4Z)-4-(2-oxoethylidene)-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid |
| Nih Violation | True |
| Class | Carboxylic acids and derivatives |
| Xlogp | -0.3 |
| Superclass | Organic acids and derivatives |
| Is Pains | False |
| Subclass | Amino acids, peptides, and analogues |
| Molecular Formula | C9H9NO5 |
| Inchi Key | YQDKULBMDMPFLH-ORCRQEGFSA-N |
| Rotatable Bond Count | 3.0 |
| Synonyms | 1,2,3,4-Tetrahydro-4-(oxoethylidene)-2,6-pyridinedicarboxylic acid, Betalanic acid, Betalamate, 1,2,3,4-tetrahydro-4-(Oxoethylidene)-2,6-pyridinedicarboxylic acid, (4Z)-4-(2-Oxoethylidene)-1,2,3,4-tetrahydropyridine-2,6-dicarboxylate |
| Substituent Name | Alpha-amino acid, Tetrahydropyridine, Hydropyridine, Dicarboxylic acid or derivatives, Enal, Alpha,beta-unsaturated aldehyde, Azacycle, Organoheterocyclic compound, Enamine, Carboxylic acid, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Carbonyl group, Amine, Aldehyde, Aliphatic heteromonocyclic compound |
| Compound Name | Betalanic acid |
| Kingdom | Organic compounds |
| Exact Mass | 211.048 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 211.048 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 211.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Inchi | InChI=1S/C9H9NO5/c11-2-1-5-3-6(8(12)13)10-7(4-5)9(14)15/h1-3,7,10H,4H2,(H,12,13)(H,14,15)/b5-1+ |
| Smiles | C\1C(NC(=C/C1=C\C=O)C(=O)O)C(=O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Alpha amino acids |
- 1. Outgoing r'ship
FOUND_INto/from Beta Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all