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 23:16:49 UTC |
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Update Date | 2021-09-23 23:16:49 UTC |
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HMDB ID | HMDB0303095 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (3R)-Acetoxy-(5S)-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decane |
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Description | (3r)-acetoxy-(5s)-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decane is a member of the class of compounds known as fatty alcohol esters. Fatty alcohol esters are ester derivatives of a fatty alcohol (3r)-acetoxy-(5s)-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decane is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (3r)-acetoxy-(5s)-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decane can be found in ginger, which makes (3r)-acetoxy-(5s)-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decane a potential biomarker for the consumption of this food product. |
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Structure | CCCCC[C@H](O)C[C@@H](CCC1=CC=C(O)C(OC)=C1)OC(C)=O InChI=1S/C19H30O5/c1-4-5-6-7-16(21)13-17(24-14(2)20)10-8-15-9-11-18(22)19(12-15)23-3/h9,11-12,16-17,21-22H,4-8,10,13H2,1-3H3/t16-,17+/m0/s1 |
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Synonyms | Value | Source |
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(3R,5S)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-yl acetic acid | Generator |
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Chemical Formula | C19H30O5 |
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Average Molecular Weight | 338.4385 |
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Monoisotopic Molecular Weight | 338.20932407 |
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IUPAC Name | (3R,5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-yl acetate |
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Traditional Name | (3R,5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CCCCC[C@H](O)C[C@@H](CCC1=CC=C(O)C(OC)=C1)OC(C)=O |
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InChI Identifier | InChI=1S/C19H30O5/c1-4-5-6-7-16(21)13-17(24-14(2)20)10-8-15-9-11-18(22)19(12-15)23-3/h9,11-12,16-17,21-22H,4-8,10,13H2,1-3H3/t16-,17+/m0/s1 |
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InChI Key | OEGIGAPIFHYJOL-DLBZAZTESA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty alcohol esters |
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Direct Parent | Fatty alcohol esters |
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Alternative Parents | |
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Substituents | - Fatty alcohol ester
- Methoxyphenol
- Fatty alcohol
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Secondary alcohol
- Carboxylic acid ester
- Carboxylic acid derivative
- Ether
- Monocarboxylic acid or derivatives
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen 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 - (3R)-Acetoxy-(5S)-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decane 10V, Positive-QTOF | splash10-00dr-1159000000-1b6bee682dc8803bcebc | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3R)-Acetoxy-(5S)-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decane 20V, Positive-QTOF | splash10-00g0-8893000000-b3cf4c8314cc337d356d | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3R)-Acetoxy-(5S)-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decane 40V, Positive-QTOF | splash10-052o-9520000000-74ac55996ab80e149cdd | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3R)-Acetoxy-(5S)-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decane 10V, Negative-QTOF | splash10-000i-2169000000-9c38ec1b1129f76f6558 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3R)-Acetoxy-(5S)-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decane 20V, Negative-QTOF | splash10-0551-6393000000-84c441c949729b4e2cd1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3R)-Acetoxy-(5S)-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decane 40V, Negative-QTOF | splash10-0a6v-9680000000-4d25e5e864230d4087c6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3R)-Acetoxy-(5S)-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decane 10V, Positive-QTOF | splash10-01p9-0397000000-eb9c7613d6e410e12c71 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3R)-Acetoxy-(5S)-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decane 20V, Positive-QTOF | splash10-03dr-6692000000-e4d4ebea244bf2fed971 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3R)-Acetoxy-(5S)-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decane 40V, Positive-QTOF | splash10-000l-9810000000-b48507a46dae19e7ff2f | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3R)-Acetoxy-(5S)-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decane 10V, Negative-QTOF | splash10-0a4i-5193000000-1084b2907e89319e1f45 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3R)-Acetoxy-(5S)-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decane 20V, Negative-QTOF | splash10-0a4i-9000000000-992edd9a671914fdaa4a | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3R)-Acetoxy-(5S)-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decane 40V, Negative-QTOF | splash10-0a4l-9200000000-ea329dc7745bf7323248 | 2021-10-21 | Wishart Lab | View Spectrum |
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