Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:22 UTC |
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Update date | 2020-02-24 19:10:30 UTC |
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Primary ID | FDB002423 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Nepitrin |
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Description | Nepitrin belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Nepitrin has been detected, but not quantified in, herbs and spices and rosemaries (Rosmarinus officinalis). This could make nepitrin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Nepitrin. |
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CAS Number | 569-90-4 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C22H22O12 |
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IUPAC name | 2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one |
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InChI Identifier | InChI=1S/C22H22O12/c1-31-21-14(33-22-20(30)19(29)17(27)15(7-23)34-22)6-13-16(18(21)28)11(26)5-12(32-13)8-2-3-9(24)10(25)4-8/h2-6,15,17,19-20,22-25,27-30H,7H2,1H3/t15-,17-,19+,20-,22-/m1/s1 |
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InChI Key | DMXHXBGUNHLMQO-IWLDQSELSA-N |
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Isomeric SMILES | COC1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
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Average Molecular Weight | 478.4029 |
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Monoisotopic Molecular Weight | 478.111126168 |
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Classification |
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Description | Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-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 | Flavonoid-7-O-glycosides |
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Alternative Parents | |
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Substituents | - Flavonoid-7-o-glycoside
- 6-methoxyflavonoid-skeleton
- Hydroxyflavonoid
- 3'-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- Flavone
- Phenolic glycoside
- Hexose monosaccharide
- O-glycosyl compound
- Glycosyl compound
- Chromone
- Benzopyran
- 1-benzopyran
- Anisole
- Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Pyranone
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Benzenoid
- Pyran
- Oxane
- Monosaccharide
- Vinylogous acid
- Heteroaromatic compound
- Secondary alcohol
- Ether
- Organoheterocyclic compound
- Oxacycle
- Polyol
- Acetal
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Primary alcohol
- Organooxygen compound
- 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 | Route of exposure: Source: Biological location: |
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Role | Industrial application: |
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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 | Nepitrin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-08mi-9303700000-f9574a35f849db5c12c7 | Spectrum | Predicted GC-MS | Nepitrin, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-057i-3331019000-38b2cafd26dd84df6bc2 | Spectrum | Predicted GC-MS | Nepitrin, 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 | splash10-016r-0139800000-7381f32c2b8ee1a69f17 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0159100000-979d75d706753b47e369 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ktb-2497000000-991fd2ec43cf5a239cc8 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00or-2305900000-999ea13afeedb13c8e40 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014j-2279300000-3724520d9cb4bc0f4b8b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01bd-4192000000-8c921c243c884d46107c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-016r-0009400000-f9e020672b78a8b5d2f7 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0009100000-6d263fc476cff759693e | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-0009000000-d4d9bcf99cd318117dc6 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0000900000-9b72f8c346f02232b738 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0005900000-560bf2b0d639545ffeb4 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-0009100000-a0e7174b3d26a8851a40 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 107783 |
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ChEMBL ID | CHEMBL517682 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 120742 |
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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 | HMDB30548 |
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CRC / DFC (Dictionary of Food Compounds) ID | CLS09-N:CLS10-H |
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EAFUS ID | Not Available |
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Dr. Duke ID | 6-METHOXY-LUTEOLIN-7-GLUCOSIDE |
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BIGG ID | Not Available |
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KNApSAcK ID | C00004400 |
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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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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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