Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-23 23:18:14 UTC |
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Update Date | 2021-09-23 23:18:14 UTC |
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HMDB ID | HMDB0303098 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | [6]-Gingerdiol acetate methyl ether |
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Description | [6]-gingerdiol acetate methyl ether is a member of the class of compounds known as dimethoxybenzenes. Dimethoxybenzenes are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. [6]-gingerdiol acetate methyl ether is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). [6]-gingerdiol acetate methyl ether can be found in ginger, which makes [6]-gingerdiol acetate methyl ether a potential biomarker for the consumption of this food product. |
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Structure | CCCCCC(CC(O)CCC1=CC(OC)=C(OC)C=C1)OC(C)=O InChI=1S/C20H32O5/c1-5-6-7-8-18(25-15(2)21)14-17(22)11-9-16-10-12-19(23-3)20(13-16)24-4/h10,12-13,17-18,22H,5-9,11,14H2,1-4H3 |
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Synonyms | Value | Source |
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1-(3,4-Dimethoxyphenyl)-3-hydroxydecan-5-yl acetic acid | Generator | [6]-Gingerdiol acetic acid methyl ether | Generator |
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Chemical Formula | C20H32O5 |
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Average Molecular Weight | 352.4651 |
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Monoisotopic Molecular Weight | 352.224974134 |
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IUPAC Name | 1-(3,4-dimethoxyphenyl)-3-hydroxydecan-5-yl acetate |
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Traditional Name | 1-(3,4-dimethoxyphenyl)-3-hydroxydecan-5-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CCCCCC(CC(O)CCC1=CC(OC)=C(OC)C=C1)OC(C)=O |
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InChI Identifier | InChI=1S/C20H32O5/c1-5-6-7-8-18(25-15(2)21)14-17(22)11-9-16-10-12-19(23-3)20(13-16)24-4/h10,12-13,17-18,22H,5-9,11,14H2,1-4H3 |
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InChI Key | MVMCYBCRYZSVDR-UHFFFAOYSA-N |
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Chemical Taxonomy |
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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
- Fatty acyl
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Ether
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- Organic oxide
- 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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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesNot Available |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [6]-Gingerdiol acetate methyl ether 10V, Positive-QTOF | splash10-0f7c-0229000000-c64d867e5bdcf11244dc | 2016-06-20 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [6]-Gingerdiol acetate methyl ether 20V, Positive-QTOF | splash10-002f-6954000000-a256075a1e57f306c9de | 2016-06-20 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [6]-Gingerdiol acetate methyl ether 40V, Positive-QTOF | splash10-052f-9610000000-d3edaa25dfb4500b04f8 | 2016-06-20 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [6]-Gingerdiol acetate methyl ether 10V, Negative-QTOF | splash10-0udi-1129000000-bd2bd62e5d1717c5d4d8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [6]-Gingerdiol acetate methyl ether 20V, Negative-QTOF | splash10-0a4l-6947000000-eb583d2e6810d302e605 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [6]-Gingerdiol acetate methyl ether 40V, Negative-QTOF | splash10-0a4l-8791000000-f11ecdd0eafd245d8353 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [6]-Gingerdiol acetate methyl ether 10V, Positive-QTOF | splash10-002f-2292000000-e3bd055626a743f8212c | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [6]-Gingerdiol acetate methyl ether 20V, Positive-QTOF | splash10-002f-8591000000-3d6ed9450781461b65f6 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [6]-Gingerdiol acetate methyl ether 40V, Positive-QTOF | splash10-0f6x-5910000000-40ef9d2ca4cb620cb31e | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [6]-Gingerdiol acetate methyl ether 10V, Negative-QTOF | splash10-0a4i-9010000000-e89b4e2cb94c3a29cf2a | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [6]-Gingerdiol acetate methyl ether 20V, Negative-QTOF | splash10-0a4i-9000000000-c01bbbf5bed889264ddb | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [6]-Gingerdiol acetate methyl ether 40V, Negative-QTOF | splash10-0a4l-9000000000-d1297cbb896a705fc8a2 | 2021-10-21 | Wishart Lab | View Spectrum |
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