| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:04:49 UTC |
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| Update date | 2019-11-26 02:55:52 UTC |
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| Primary ID | FDB001073 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Methylgingerol |
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| Description | Methylgingerol belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. Methylgingerol has been detected, but not quantified in, gingers (Zingiber officinale) and herbs and spices. This could make methylgingerol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Methylgingerol. |
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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 | C18H28O4 |
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| IUPAC name | 1-(3,4-dimethoxyphenyl)-5-hydroxydecan-3-one |
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| InChI Identifier | InChI=1S/C18H28O4/c1-4-5-6-7-15(19)13-16(20)10-8-14-9-11-17(21-2)18(12-14)22-3/h9,11-12,15,19H,4-8,10,13H2,1-3H3 |
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| InChI Key | CTGAPJBPSCUFRO-UHFFFAOYSA-N |
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| Isomeric SMILES | CCCCCC(O)CC(=O)CCC1=CC=C(OC)C(OC)=C1 |
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| Average Molecular Weight | 308.4125 |
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| Monoisotopic Molecular Weight | 308.198759384 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Methoxybenzenes |
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| Direct Parent | Dimethoxybenzenes |
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| Alternative Parents | |
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| Substituents | - O-dimethoxybenzene
- Dimethoxybenzene
- Fatty alcohol
- Phenoxy compound
- Anisole
- Phenol ether
- Alkyl aryl ether
- Beta-hydroxy ketone
- Fatty acyl
- Ketone
- Secondary alcohol
- Ether
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Alcohol
- Organic oxide
- Organic oxygen compound
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic 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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| Process | Naturally occurring process: |
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| Role | Industrial application: 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 | Methylgingerol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-6910000000-b1b49b5899543df53f8f | Spectrum | | Predicted GC-MS | Methylgingerol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0gdi-9254000000-f98025c6d14fd43aad54 | Spectrum | | Predicted GC-MS | Methylgingerol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Methylgingerol, 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 | splash10-052f-1396000000-30c3061fc643b381581c | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-6931000000-6b93a2fa98a4de6846c7 | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9410000000-7ee4cff809a513140e10 | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0149000000-5082d178dac45efd8738 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4l-4973000000-1aec73e151a13e9d3b62 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052g-3910000000-e6e61df97cc10173c1f0 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0149000000-629012242905a78b23ad | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-059i-2691000000-737203dfffd6260a4c0e | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9510000000-373edab68f4dfbbd1ff5 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0pi3-0697000000-43acc3daf8fd1ee9521e | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0g4l-2950000000-fd9ee1c1d6e88d315d0e | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-2900000000-60ed82dcb1ab1eef090e | 2021-09-22 | 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 | 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 | HMDB29852 |
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| CRC / DFC (Dictionary of Food Compounds) ID | HCV46-D:BRS83-K |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | METHYL-GINGEROL|GINGEROL-METHYL-ETHER|METHYL-6-GINGEROL |
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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 | — 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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