| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:06:41 UTC |
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| Update date | 2019-11-26 03:00:35 UTC |
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| Primary ID | FDB005456 |
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| Secondary Accession Numbers | |
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| Chemical Information |
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| FooDB Name | Anthocyanins |
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| Description | Anthocyanins belongs to the class of organic compounds known as anthocyanidins. These are sugar-free counterparts of anthocyanins based on the flavylium ion or 2-phenylchromenylium ion. Anthocyanins is possibly neutral. Anthocyanins is found, on average, in the highest concentration within a few different foods, such as american pokeweeds, blackcurrants, and roselles. Anthocyanins has also been detected, but not quantified in, several different foods, such as american cranberries, bilberries, figs, soy beans, and common grapes. This could make anthocyanins a potential biomarker for the consumption of these foods. |
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| CAS Number | 11029-12-2 |
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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 | C15H11O |
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| IUPAC name | 2-phenyl-1λ⁴-chromen-1-ylium |
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| InChI Identifier | InChI=1S/C15H11O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-11H/q+1 |
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| InChI Key | NWKFECICNXDNOQ-UHFFFAOYSA-N |
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| Isomeric SMILES | C1=CC=C(C=C1)C1=[O+]C2=CC=CC=C2C=C1 |
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| Average Molecular Weight | 207.2472 |
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| Monoisotopic Molecular Weight | 207.080989974 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as anthocyanidins. These are sugar-free counterparts of anthocyanins based on the flavylium ion or 2-phenylchromenylium ion. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Flavonoids |
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| Sub Class | Anthocyanidins |
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| Direct Parent | Anthocyanidins |
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| Alternative Parents | |
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| Substituents | - Anthocyanidin
- 1-benzopyran
- Benzopyran
- Benzenoid
- Monocyclic benzene moiety
- Heteroaromatic compound
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organic cation
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Disposition | Route of exposure: Biological location: Source: |
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| Role | Industrial application: |
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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 | Not Available | |
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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 | Not Available | |
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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 | |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| Predicted GC-MS | Anthocyanins, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0pb9-1970000000-603db105c804c564f4e8 | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0090000000-c23fff5e59428c734d36 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0090000000-c81ae21e4d9b1779daff | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052b-9720000000-8ef05b420f668c3a7326 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0090000000-f5e63df09506bd768f83 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0090000000-89eaecd39ea180f1bb16 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-3930000000-04c1ce77ba70dddb634c | 2016-08-03 | View Spectrum |
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| NMR | 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 | 38697 |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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| EAFUS ID | 1540 |
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| Dr. Duke ID | ANTHOCYANINS|ANTHOCYANIN |
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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 | |
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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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