Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:29 UTC |
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Update date | 2020-02-24 19:11:08 UTC |
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Primary ID | FDB002713 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | Malvidin |
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Description | Occurs free and as glycosides in a wide variety of foodstuffs especies blueberries, raspberries and red wine. Apparently present as free aglycone in Lathyrus sativus (chickling pea)
Malvidin is an anthocyanidin. As a primary plant pigment, its glycosides are highly abundant in nature. It is primarily responsible for the color of red wine, Vitis vinifera being one of its sources. Malvidin is a biomarker for the consumption of blueberries
. Malvidin is found in many foods, some of which are fruits, pulses, highbush blueberry, and common grape. |
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CAS Number | 643-84-5 |
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Structure | |
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Synonyms | Synonym | Source |
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3',5'-Dimethoxy-3,4',5,7-tetrahydroxyflavylium acid anion | ChEBI | Malvidin chloride | Kegg | 3,4',5,7-Tetrahydroxy-3',5'-dimethoxy-flavylium chloride | HMDB | 3,4',5,7-Tetrahydroxy-3',5'-dimethoxyflavylium chloride | HMDB | 3,5,7-Trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyrilium(1+), 9CI | db_source | 3',5'-Dimethyldelphinidin | db_source | Denidin | db_source | Enidin | db_source | Malvidin | db_source | Malvidol | db_source | Malvinidin | db_source | Oenidin | db_source | Primulidin | db_source | Syringidin | db_source | Syringidin chloride | HMDB |
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Predicted Properties | |
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Chemical Formula | C17H15O7 |
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IUPAC name | 3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1lambda4-chromen-1-ylium |
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InChI Identifier | InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p+1 |
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InChI Key | KZMACGJDUUWFCH-UHFFFAOYSA-O |
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Isomeric SMILES | COC1=CC(=CC(OC)=C1O)C1=C(O)C=C2C(O)=CC(O)=CC2=[O+]1 |
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Average Molecular Weight | 331.2968 |
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Monoisotopic Molecular Weight | 331.081777834 |
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Classification |
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Description | Belongs to the class of organic compounds known as 3'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3' atom of the flavonoid backbone. |
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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 | O-methylated flavonoids |
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Direct Parent | 3'-O-methylated flavonoids |
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Alternative Parents | |
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Substituents | - 3p-methoxyflavonoid-skeleton
- 3-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Hydroxyflavonoid
- Anthocyanidin
- M-dimethoxybenzene
- Dimethoxybenzene
- Benzopyran
- 1-benzopyran
- Methoxyphenol
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Heteroaromatic compound
- Ether
- Organoheterocyclic compound
- Oxacycle
- Polyol
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- 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 | Source: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Liquid | |
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Physical Description | Not Available | |
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Mass Composition | C 61.63%; H 4.56%; O 33.80% | DFC |
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Melting Point | >300 oC | |
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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 | Malvidin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0udi-0829000000-24304228e492311b8e45 | Spectrum | Predicted GC-MS | Malvidin, TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0udj-2133095000-bf7b2e963dbb6ffddce0 | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - LC-ESI-QFT 23V, positive | splash10-015a-0089000000-22ccf9b2a85e42312c62 | 2020-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-IT 23V, positive | splash10-014j-0096000000-498d111a0036d3455fd5 | 2020-07-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0009000000-e42af2eecba202ac1e21 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00lr-0009000000-bfc7a20ebdce00c01d44 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-1935000000-fbf90d73b99d0d0a3742 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0009000000-bde50ef648e0e98b8088 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0009000000-511d9f4f98ba1b35ad94 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-5933000000-a23e3ce7963f2c0aede8 | 2016-08-03 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 62718 |
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ChEMBL ID | CHEMBL592005 |
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KEGG Compound ID | C08716 |
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Pubchem Compound ID | 69512 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | 7 |
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DrugBank ID | Not Available |
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HMDB ID | HMDB03201 |
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CRC / DFC (Dictionary of Food Compounds) ID | CNF63-A:CNF63-A |
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EAFUS ID | Not Available |
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Dr. Duke ID | MALVIDIN |
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BIGG ID | Not Available |
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KNApSAcK ID | C00020647 |
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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 | Malvidin |
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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 | show |
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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 | — U.S. Department of Agriculture, Agricultural Research Service. 2008. USDA National Nutrient Database for Standard Reference, Release 21. Nutrient Data Laboratory Home Page. — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004). — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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