1-[2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-5,6-dihydroxy-2,3-dihydroindol-1-ium-2-carboxylate
PubChem CID: 4480714
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| Topological Polar Surface Area | 170.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 28.0 |
| Description | Minor congener of Betanidin. Isobetanidin is found in root vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 781.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-5,6-dihydroxy-2,3-dihydroindol-1-ium-2-carboxylate |
| Nih Violation | True |
| Class | Indoles and derivatives |
| Xlogp | 0.9 |
| Superclass | Organoheterocyclic compounds |
| Is Pains | True |
| Subclass | Indolecarboxylic acids and derivatives |
| Molecular Formula | C18H16N2O8 |
| Inchi Key | XHJKHSXHWJCBLX-UHFFFAOYSA-N |
| Rotatable Bond Count | 3.0 |
| Synonyms | 4-[2-[(2S)-2-Carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-(2S)-2,6-pyridinedicarboxylic acid, Isobetanidin, 2-Carboxy-1-[(2,6-dicarboxy-2,3-dihydro-4(1H)-pyridinylidene)ethylidene]-2,3-dihydro-5,6-dihydroxy-1H-indolium hydroxide inner salt, 2,6-Pyridinedicarboxylic acid, 4-[2-[(2S)-2-carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-, (2S)-, Betanidine, 2-Carboxy-1-[2-(2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene)ethylidene]-6-hydroxy-2,3-dihydro-1H-1λ⁵-indol-1-ylium-5-olic acid |
| Substituent Name | Indolecarboxylic acid, Alpha-amino acid or derivatives, Alpha-amino acid, Tricarboxylic acid or derivatives, Tetrahydropyridine, Phenoxide, Benzenoid, Hydropyridine, Shiff base, Azacycle, Organic 1,3-dipolar compound, Propargyl-type 1,3-dipolar organic compound, Enamine, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organic salt, Organooxygen compound, Organonitrogen compound, Carbonyl group, Amine, Organic zwitterion, Aromatic heteropolycyclic compound |
| Compound Name | 1-[2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-5,6-dihydroxy-2,3-dihydroindol-1-ium-2-carboxylate |
| Kingdom | Organic compounds |
| Exact Mass | 388.091 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 388.091 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 388.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13H,4-5H2,(H5,21,22,23,24,25,26,27,28) |
| Smiles | C1C(NC(=CC1=CC=[N+]2C(CC3=CC(=C(C=C32)O)O)C(=O)[O-])C(=O)O)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Indolecarboxylic acids |
- 1. Outgoing r'ship
FOUND_INto/from Beta Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all