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 23:19:07 UTC |
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Update Date | 2021-09-23 23:19:07 UTC |
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HMDB ID | HMDB0303100 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | [9]-Gingerol |
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Description | [9]-gingerol is a member of the class of compounds known as gingerols. Gingerols are compounds containing a gingerol moiety, which is structurally characterized by a 4-hydroxy-3-methoxyphenyl group substituted at the C6 carbon atom by a 5-hydroxy-alkane-3-one. [9]-gingerol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). [9]-gingerol can be found in ginger, which makes [9]-gingerol a potential biomarker for the consumption of this food product. |
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Structure | CCCCCCCCC(O)CC(=O)CCC1=CC=C(O)C(OC)=C1 InChI=1S/C20H32O4/c1-3-4-5-6-7-8-9-17(21)15-18(22)12-10-16-11-13-19(23)20(14-16)24-2/h11,13-14,17,21,23H,3-10,12,15H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C20H32O4 |
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Average Molecular Weight | 336.4657 |
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Monoisotopic Molecular Weight | 336.230059512 |
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IUPAC Name | 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tridecan-3-one |
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Traditional Name | 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tridecan-3-one |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCC(O)CC(=O)CCC1=CC=C(O)C(OC)=C1 |
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InChI Identifier | InChI=1S/C20H32O4/c1-3-4-5-6-7-8-9-17(21)15-18(22)12-10-16-11-13-19(23)20(14-16)24-2/h11,13-14,17,21,23H,3-10,12,15H2,1-2H3 |
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InChI Key | POEQJXMZRAIOBX-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as gingerols. Gingerols are compounds containing a gingerol moiety, which is structurally characterized by a 4-hydroxy-3-methoxyphenyl group substituted at the C6 carbon atom by a 5-hydroxy-alkane-3-one. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenols |
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Sub Class | Methoxyphenols |
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Direct Parent | Gingerols |
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Alternative Parents | |
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Substituents | - Gingerol
- Fatty alcohol
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Monocyclic benzene moiety
- Beta-hydroxy ketone
- Fatty acyl
- Ketone
- Secondary alcohol
- Ether
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Organic oxygen compound
- Alcohol
- Organooxygen 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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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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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[9]-Gingerol,3TMS,isomer #1 | CCCCCCCCC(CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C | 2830.7 | Semi standard non polar | 33892256 | [9]-Gingerol,3TMS,isomer #1 | CCCCCCCCC(CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C | 2731.9 | Standard non polar | 33892256 | [9]-Gingerol,3TMS,isomer #1 | CCCCCCCCC(CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C | 2959.4 | Standard polar | 33892256 | [9]-Gingerol,3TMS,isomer #2 | CCCCCCCCC(C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C | 2753.7 | Semi standard non polar | 33892256 | [9]-Gingerol,3TMS,isomer #2 | CCCCCCCCC(C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C | 2672.9 | Standard non polar | 33892256 | [9]-Gingerol,3TMS,isomer #2 | CCCCCCCCC(C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C | 2886.8 | Standard polar | 33892256 | [9]-Gingerol,3TBDMS,isomer #1 | CCCCCCCCC(CC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3516.7 | Semi standard non polar | 33892256 | [9]-Gingerol,3TBDMS,isomer #1 | CCCCCCCCC(CC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3251.3 | Standard non polar | 33892256 | [9]-Gingerol,3TBDMS,isomer #1 | CCCCCCCCC(CC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3205.3 | Standard polar | 33892256 | [9]-Gingerol,3TBDMS,isomer #2 | CCCCCCCCC(C=C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3466.9 | Semi standard non polar | 33892256 | [9]-Gingerol,3TBDMS,isomer #2 | CCCCCCCCC(C=C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3185.7 | Standard non polar | 33892256 | [9]-Gingerol,3TBDMS,isomer #2 | CCCCCCCCC(C=C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3139.5 | Standard polar | 33892256 |
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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 - [9]-Gingerol 10V, Positive-QTOF | splash10-014r-0209000000-f08ee792132b168253e1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [9]-Gingerol 20V, Positive-QTOF | splash10-01ti-1902000000-590d2a2c9998e9311289 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [9]-Gingerol 40V, Positive-QTOF | splash10-052o-8910000000-cde39bea0355028ad34e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [9]-Gingerol 10V, Negative-QTOF | splash10-000i-0309000000-99dea1eccd034db8551b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [9]-Gingerol 20V, Negative-QTOF | splash10-000f-0902000000-7a953c075289916c9d74 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [9]-Gingerol 40V, Negative-QTOF | splash10-0a6u-3900000000-515cbc7737911e72bad6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [9]-Gingerol 10V, Positive-QTOF | splash10-000i-0409000000-75b2ef0d5bd989fac2cc | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [9]-Gingerol 20V, Positive-QTOF | splash10-0uds-1945000000-87b560701c1748042b4f | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [9]-Gingerol 40V, Positive-QTOF | splash10-000i-4900000000-c19a657dfb9021dc0a06 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [9]-Gingerol 10V, Negative-QTOF | splash10-014j-1309000000-3dc10544cb3a6779d9c5 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [9]-Gingerol 20V, Negative-QTOF | splash10-0a4r-4904000000-d11ed03c3f145e5e8a88 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [9]-Gingerol 40V, Negative-QTOF | splash10-0adu-5900000000-179b33fa5135616acb14 | 2021-10-21 | Wishart Lab | View Spectrum |
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