Record Information |
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Version | 1.0 |
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Creation date | 2012-01-13 17:26:33 UTC |
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Update date | 2015-07-21 07:01:57 UTC |
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Primary ID | FDB029938 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Peonidin 3-xyloside |
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Description | Peonidin 3-xyloside belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Based on a literature review a significant number of articles have been published on Peonidin 3-xyloside. |
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CAS Number | Not Available |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C21H21O10 |
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IUPAC name | 3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1λ⁴-chromen-1-ylium |
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InChI Identifier | InChI=1S/C21H20O10/c1-28-15-4-9(2-3-12(15)24)20-16(30-21-19(27)18(26)17(8-22)31-21)7-11-13(25)5-10(23)6-14(11)29-20/h2-7,17-19,21-22,26-27H,8H2,1H3,(H2-,23,24,25)/p+1/t17-,18+,19-,21-/m1/s1 |
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InChI Key | KGHFAKPGOXLHAB-RCLSDMTESA-O |
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Isomeric SMILES | COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1 |
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Average Molecular Weight | 433.3854 |
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Monoisotopic Molecular Weight | 433.113471892 |
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Classification |
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Description | Belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. |
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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 | Flavonoid glycosides |
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Direct Parent | Anthocyanidin-3-O-glycosides |
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Alternative Parents | |
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Substituents | - Anthocyanidin-3-o-glycoside
- Flavonoid-3-o-glycoside
- 3p-methoxyflavonoid-skeleton
- Hydroxyflavonoid
- 7-hydroxyflavonoid
- 5-hydroxyflavonoid
- 4'-hydroxyflavonoid
- Anthocyanidin
- Glycosyl compound
- O-glycosyl compound
- Benzopyran
- Methoxyphenol
- Pentose monosaccharide
- 1-benzopyran
- Phenoxy compound
- Phenol ether
- Anisole
- Methoxybenzene
- Phenol
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Monosaccharide
- Monocyclic benzene moiety
- Benzenoid
- Heteroaromatic compound
- Tetrahydrofuran
- Secondary alcohol
- Oxacycle
- Ether
- Acetal
- Organoheterocyclic compound
- Organic oxygen compound
- Hydrocarbon derivative
- Alcohol
- Organooxygen compound
- Primary alcohol
- Organic cation
- 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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Disposition | Source: Biological location: |
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Role | Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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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 | Peonidin 3-xyloside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0ab9-9102200000-5e2d5549bb566c43c1bf | Spectrum | Predicted GC-MS | Peonidin 3-xyloside, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001i-5710019000-298ffef4ca911c491626 | Spectrum | Predicted GC-MS | Peonidin 3-xyloside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | 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 | splash10-0udi-0079300000-942f715df95282b580f7 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0uk9-0298000000-7611e6ac37524e7ea9d3 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-1981000000-bcd17ac738e2d7e212c9 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0ue9-0009800000-5f9a6e97e758c474f6a3 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-1019500000-7ef1a7f1a333a02b8a11 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udr-3194100000-e3ad50649de6db481884 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 30777646 |
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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 | 742 |
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DrugBank ID | Not Available |
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HMDB ID | HMDB41767 |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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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 | 742 |
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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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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 | |
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