| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-27 01:52:04 UTC |
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| Update Date | 2016-11-09 01:22:36 UTC |
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| Accession Number | CHEM042133 |
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| Identification |
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| Common Name | betanidin quinone |
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| Class | Small Molecule |
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| Description | Betanidin quinone is a member of the class of compounds known as betalains. Betalains are organic compounds belonging to the class of Betaxanthins or Betacyanins. This class also contains derivatives of betalamic acid, which is the precursor of betalains. Betanidin quinone is practically insoluble (in water) and a moderately acidic compound (based on its pKa). Betanidin quinone can be found in a number of food items such as star fruit, bitter gourd, moth bean, and herbs and spices, which makes betanidin quinone a potential biomarker for the consumption of these food products. |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C18H12N2O8 |
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| Average Molecular Mass | 384.301 g/mol |
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| Monoisotopic Mass | 384.060 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | 1-[2-(2,6-dicarboxylato-1,2,3,4-tetrahydropyridin-4-ylidene)ethylidene]-5,6-dioxo-2,3,5,6-tetrahydro-1H-1λ⁵-indol-1-ylium-2-carboxylate |
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| Traditional Name | 1-[2-(2,6-dicarboxylato-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-5,6-dioxo-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate |
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| SMILES | [O-]C(=O)C1CC2=CC(=O)C(=O)C=C2[N+]1=CC=C1CC(NC(=C1)C([O-])=O)C([O-])=O |
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| InChI Identifier | InChI=1S/C18H14N2O8/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,(H3,23,24,25,26,27,28)/p-2 |
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| InChI Key | MCTHLMSFLMEBEK-UHFFFAOYSA-L |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as betalains. These are organic compounds belonging to the class of Betaxanthins or Betacyanins. This class also contains derivatives of betalamic acid, which is the precursor of betalains. |
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| Kingdom | Organic compounds |
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| Super Class | Alkaloids and derivatives |
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| Class | Betalains |
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| Sub Class | Not Available |
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| Direct Parent | Betalains |
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| Alternative Parents | |
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| Substituents | - Betalamic acid or derivatives
- Alpha-amino acid
- Alpha-amino acid or derivatives
- Indole or derivatives
- Tricarboxylic acid or derivatives
- Pyrrolidine carboxylic acid
- Pyrrolidine carboxylic acid or derivatives
- Tetrahydropyridine
- Hydropyridine
- Pyrrolidine
- Vinylogous amide
- Cyclic ketone
- Amino acid or derivatives
- Shiff base
- Carboxylic acid salt
- Ketone
- Amino acid
- Organoheterocyclic compound
- Secondary amine
- Carboxylic acid derivative
- Azacycle
- Carboxylic acid
- Secondary aliphatic amine
- Enamine
- Organic salt
- Organic oxygen compound
- Organic oxide
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organopnictogen compound
- Organic nitrogen compound
- Amine
- Organic anion
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic heteropolycyclic compounds |
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| External Descriptors | |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | Not Available |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | FDB030695 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | Not Available |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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