Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:58 UTC |
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Update date | 2019-11-26 03:09:17 UTC |
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Primary ID | FDB013914 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 7-Hydroxy-5-isopropyl-2-methoxy-3-methyl-1,4-naphthoquinone |
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Description | 7-Hydroxy-5-isopropyl-2-methoxy-3-methyl-1,4-naphthoquinone belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). 7-Hydroxy-5-isopropyl-2-methoxy-3-methyl-1,4-naphthoquinone has been detected, but not quantified in, nuts. This could make 7-hydroxy-5-isopropyl-2-methoxy-3-methyl-1,4-naphthoquinone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 7-Hydroxy-5-isopropyl-2-methoxy-3-methyl-1,4-naphthoquinone. |
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CAS Number | 253609-43-7 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C15H16O4 |
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IUPAC name | 7-hydroxy-2-methoxy-3-methyl-5-(propan-2-yl)-1,4-dihydronaphthalene-1,4-dione |
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InChI Identifier | InChI=1S/C15H16O4/c1-7(2)10-5-9(16)6-11-12(10)13(17)8(3)15(19-4)14(11)18/h5-7,16H,1-4H3 |
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InChI Key | GMQGRIMALOVAPW-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=C(C)C(=O)C2=C(C=C(O)C=C2C1=O)C(C)C |
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Average Molecular Weight | 260.2851 |
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Monoisotopic Molecular Weight | 260.104859 |
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Classification |
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Description | Belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Naphthalenes |
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Sub Class | Naphthoquinones |
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Direct Parent | Naphthoquinones |
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Alternative Parents | |
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Substituents | - Naphthoquinone
- Aryl ketone
- Quinone
- 1-hydroxy-2-unsubstituted benzenoid
- Vinylogous ester
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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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 | 7-Hydroxy-5-isopropyl-2-methoxy-3-methyl-1,4-naphthoquinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-02aj-0390000000-87b45bd0c99bfaa8faf8 | Spectrum | Predicted GC-MS | 7-Hydroxy-5-isopropyl-2-methoxy-3-methyl-1,4-naphthoquinone, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-01bi-3197000000-5896fc3de9b838ebe8c0 | Spectrum | Predicted GC-MS | 7-Hydroxy-5-isopropyl-2-methoxy-3-methyl-1,4-naphthoquinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 7-Hydroxy-5-isopropyl-2-methoxy-3-methyl-1,4-naphthoquinone, 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 | splash10-03di-0090000000-d36394a4ff6c9f1d0321 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-3590000000-520252442a171c8fbed7 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01p9-2920000000-4eb1d5a5d2ccf0d6af25 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0090000000-0145f91d8952b7b54fa6 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0090000000-3a695d0cb5595bab271f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01q3-3890000000-b14d5def4b51d4bad85e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0090000000-07597ad49430bb51c246 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0090000000-0e59212d55925b27c15c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0i10-3790000000-6b0b084bb375d898a098 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0090000000-3a72f988fa1ed5d11d03 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0190000000-e26831c2eaf41db1893c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0bti-5890000000-940a74062d73f134988f | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 21377155 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 86205980 |
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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 | HMDB35254 |
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CRC / DFC (Dictionary of Food Compounds) ID | JJG13-N:JJY12-Y |
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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 | 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 | |
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