| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:04:35 UTC |
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| Update date | 2019-11-26 02:54:53 UTC |
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| Primary ID | FDB000494 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Neobetanin |
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| Description | Neobetanin belongs to the class of organic compounds known as betacyanins and derivatives. These are organic compounds containing a glycoside of indolium-2-carboxylic acid attached, with the nitrogen ring of the indolium ring attached to an ethylpyridine-2,6-dicarboxylic acid derivative. Betacyanins are red nitrogenous pigments found in certain plants, such as beetroots. Neobetanin is an extremely weak basic (essentially neutral) compound (based on its pKa). Neobetanin has been detected, but not quantified in, a few different foods, such as fruits, red beetroots, and root vegetables. This could make neobetanin a potential biomarker for the consumption of these foods. |
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| CAS Number | 71199-29-6 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| Not Available | Not Available |
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| Predicted Properties | |
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| Chemical Formula | C24H24N2O13 |
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| IUPAC name | (1E)-1-[2-(2,6-dicarboxy-1,4-dihydropyridin-4-ylidene)ethylidene]-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate |
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| InChI Identifier | InChI=1S/C24H24N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-4,6-7,14,17-20,24,27,29-31H,5,8H2,(H4,28,32,33,34,35,36,37) |
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| InChI Key | KRZLUOUGQYWELW-UHFFFAOYSA-N |
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| Isomeric SMILES | OCC1OC(OC2=C(O)C=C3C(CC(C([O-])=O)\[N+]3=C/C=C3C=C(NC(=C3)C(O)=O)C(O)=O)=C2)C(O)C(O)C1O |
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| Average Molecular Weight | 548.453 |
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| Monoisotopic Molecular Weight | 548.127838864 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as betacyanins and derivatives. These are organic compounds containing a glycoside of indolium-2-carboxylic acid attached, with the nitrogen ring of the indolium ring attached to an ethylpyridine-2,6-dicarboxylic acid derivative. Betacyanins are red nitrogenous pigments found in certain plants, such as beetroots. |
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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 | Betacyanins and derivatives |
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| Direct Parent | Betacyanins and derivatives |
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| Alternative Parents | |
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| Substituents | - Betacyanin
- Phenolic glycoside
- Hexose monosaccharide
- Indolecarboxylic acid
- Indolecarboxylic acid derivative
- Glycosyl compound
- O-glycosyl compound
- Alpha-amino acid
- Alpha-amino acid or derivatives
- Indole or derivatives
- Tricarboxylic acid or derivatives
- 1-hydroxy-2-unsubstituted benzenoid
- Dihydropyridine
- Hydropyridine
- Monosaccharide
- Benzenoid
- Oxane
- Amino acid or derivatives
- Amino acid
- Carboxylic acid salt
- Secondary alcohol
- Shiff base
- Acetal
- Secondary aliphatic amine
- Carboxylic acid derivative
- Oxacycle
- Propargyl-type 1,3-dipolar organic compound
- Enamine
- Organoheterocyclic compound
- Polyol
- Carboxylic acid
- Organic 1,3-dipolar compound
- Secondary amine
- Azacycle
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Primary alcohol
- Organic zwitterion
- Organic salt
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Amine
- Organopnictogen compound
- Organic oxygen compound
- Alcohol
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Ontology | No ontology term |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
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| Physical state | Not Available | |
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| Physical Description | Not Available | |
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| Mass Composition | C 52.56%; H 4.41%; N 5.11%; O 37.92% | DFC |
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| Melting Point | Not Available | |
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| Boiling Point | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Experimental logP | Not Available | |
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| Experimental pKa | Not Available | |
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| Isoelectric point | Not Available | |
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| Charge | Not Available | |
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| Optical Rotation | Not Available | |
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| Spectroscopic UV Data | 365 () (H2O) | DFC |
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| Density | Not Available | |
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| Refractive Index | Not Available | |
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| Spectra |
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| Spectra | Not Available |
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| External Links |
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| ChemSpider ID | Not Available |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | Not Available |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB29405 |
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| CRC / DFC (Dictionary of Food Compounds) ID | BCX92-K:BCX77-J |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | NEOBETANIN |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | Not Available |
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| Pathways | Not Available |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | Not Available |
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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