Vulgaxanthin II
PubChem CID: 135870053
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| Compound Synonyms | Vulgaxanthin II, 1047-87-6, (4Z)-4-[2-(1,3-dicarboxypropylimino)ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid, 4-[[(1,3-Dicarboxypropyl)imino]ethylidene]-1,2,3,4-tetrahydro-2,6-pyridinedicarboxylic acid, 9CI |
|---|---|
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 24.0 |
| Description | Yellow pigment from beetroot (Beta vulgaris). Vulgaxanthin II is found in red beetroot, common beet, and root vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 635.0 |
| Database Name | fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4Z)-4-[2-(1,3-dicarboxypropylimino)ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid |
| Nih Violation | True |
| Class | Carboxylic acids and derivatives |
| Xlogp | -0.5 |
| Superclass | Organic acids and derivatives |
| Is Pains | False |
| Subclass | Tetracarboxylic acids and derivatives |
| Molecular Formula | C14H16N2O8 |
| Inchi Key | POYIZOSTYKKRNT-XFOJSVMWSA-N |
| Rotatable Bond Count | 8.0 |
| Synonyms | 4-[[(1,3-Dicarboxypropyl)imino]ethylidene]-1,2,3,4-tetrahydro-2,6-pyridinedicarboxylic acid, 9CI, Vulgaxanthin-II |
| Substituent Name | Tetracarboxylic acid or derivatives, Alpha-amino acid or derivatives, Alpha-amino acid, Tetrahydropyridine, Hydropyridine, Shiff base, Aldimine, Azacycle, Organoheterocyclic compound, Organic 1,3-dipolar compound, Propargyl-type 1,3-dipolar organic compound, Enamine, Carboxylic acid, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Imine, Carbonyl group, Amine, Aliphatic heteromonocyclic compound |
| Compound Name | Vulgaxanthin II |
| Kingdom | Organic compounds |
| Exact Mass | 340.091 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 340.091 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 340.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C14H16N2O8/c17-11(18)2-1-8(12(19)20)15-4-3-7-5-9(13(21)22)16-10(6-7)14(23)24/h3-5,8,10,16H,1-2,6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/b7-3+,15-4? |
| Smiles | C\1C(NC(=C/C1=C\C=NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Beta Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all