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Record Information |
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| Version |
1.0 |
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| Update Date |
1/22/2018 12:54:54 PM |
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Metabolite ID | PAMDB120170 |
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Identification |
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| Name: |
betanidin |
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| Description: | Not Available |
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Structure |
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| Synonyms: | - (1E,2S)-
 1-{(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydropyridin-4(1H)-ylidene]ethylidene}-5,6-dihydroxy-2,3-dihydro-1H-indolium-2-carboxylate - 2,6-Pyridinedicarboxylic acid, 4-(2-(2-carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl)ethenyl)-2,3-dihydro-, (S-(R*,R))-
- Betanidin
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Chemical Formula: |
C18H14N2O8 |
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| Average Molecular Weight: |
386.317 |
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| Monoisotopic Molecular
Weight: |
389.09848 |
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| InChI Key: |
XHJKHSXHWJCBLX-AAEUAGOBSA-L |
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| 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)/p-2/t11-,13-/m0/s1 |
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| CAS
number: |
2181-76-2 |
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| IUPAC Name: | (2S)-4-{2-[(2S)-2-carboxy-5,6-dihydroxy-2,3-dihydro-1H-indol-1-yl]ethenyl}-2,3-dihydropyridine-2,6-dicarboxylic acid |
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Traditional IUPAC Name: |
(1E)-1-{2-[(4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-5,6-dihydroxy-2,3-dihydro-1H-1???indol-1-ylium-2-carboxylate |
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| SMILES: | C(C=C1(CC(NC(=C1)C(=O)[O-])C([O-])=O))=[N+]2(C(CC3(C=C(C(=CC2=3)O)O))C([O-])=O) |
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Chemical Taxonomy |
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Taxonomy Description | This compound belongs to the class of organic compounds known as indolecarboxylic acids. These are compounds containing a carboxylic acid group linked to an indole. |
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Kingdom |
Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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Class |
Indoles and derivatives |
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| Sub Class | Indolecarboxylic acids and derivatives |
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Direct Parent |
Indolecarboxylic acids |
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| Alternative Parents |
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| Substituents |
- Indolecarboxylic acid
- Alpha-amino acid or derivatives
- Alpha-amino acid
- Tricarboxylic acid or derivatives
- 1,2-diphenol
- Tetrahydropyridine
- Benzenoid
- Hydropyridine
- Shiff base
- Carboxylic acid salt
- 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
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| Molecular Framework |
Aromatic heteropolycyclic compounds |
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| External Descriptors |
Not Available |
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Physical Properties |
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| State: |
Not Available |
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| Charge: | 0 |
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Melting point: |
Not Available |
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| Experimental Properties: |
| Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties |
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Biological Properties |
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| Cellular Locations: |
Not Available |
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| Reactions: | |
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Pathways: |
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Spectra |
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| Spectra: |
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References |
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| References: |
- Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
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| Synthesis Reference: |
Not Available |
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| Material Safety Data Sheet (MSDS) |
Not Available |
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Links |
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| External Links: |
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