Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2013-04-09 21:18:15 UTC |
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Update Date | 2021-09-14 15:39:02 UTC |
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HMDB ID | HMDB0059991 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide |
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Description | 5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. 5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | C[C@@H]1[C@@H](C)[C@H](OC2=CC=CC(CC3CCC(=O)O3)=C2)O[C@@H]([C@H]1C)C(O)=O InChI=1S/C20H26O6/c1-11-12(2)18(19(22)23)26-20(13(11)3)25-15-6-4-5-14(9-15)10-16-7-8-17(21)24-16/h4-6,9,11-13,16,18,20H,7-8,10H2,1-3H3,(H,22,23)/t11-,12-,13+,16?,18-,20+/m0/s1 |
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Synonyms | Value | Source |
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5-(3'-Hydroxyphenyl)-g-valerolactone-3'-O-glucuronide | Generator | 5-(3'-Hydroxyphenyl)-γ-valerolactone-3'-O-glucuronide | Generator | (2S,3S,4S,5R,6S)-3,4,5-Trimethyl-6-{3-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylate | Generator |
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Chemical Formula | C20H26O6 |
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Average Molecular Weight | 362.4168 |
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Monoisotopic Molecular Weight | 362.172938564 |
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IUPAC Name | (2S,3S,4S,5R,6S)-3,4,5-trimethyl-6-{3-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid |
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Traditional Name | (2S,3S,4S,5R,6S)-3,4,5-trimethyl-6-{3-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1[C@@H](C)[C@H](OC2=CC=CC(CC3CCC(=O)O3)=C2)O[C@@H]([C@H]1C)C(O)=O |
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InChI Identifier | InChI=1S/C20H26O6/c1-11-12(2)18(19(22)23)26-20(13(11)3)25-15-6-4-5-14(9-15)10-16-7-8-17(21)24-16/h4-6,9,11-13,16,18,20H,7-8,10H2,1-3H3,(H,22,23)/t11-,12-,13+,16?,18-,20+/m0/s1 |
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InChI Key | GZLRAFFGSYXMES-UAISQINXSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenol ethers |
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Sub Class | Not Available |
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Direct Parent | Phenol ethers |
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Alternative Parents | |
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Substituents | - Phenoxy compound
- Phenol ether
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Gamma butyrolactone
- Pyran
- Oxane
- Tetrahydrofuran
- Carboxylic acid ester
- Lactone
- Acetal
- Carboxylic acid derivative
- Carboxylic acid
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organooxygen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 IndicesUnderivatizedDerivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4l-9353000000-46faeb7eb0f2bdf0ef57 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide GC-MS (1 TMS) - 70eV, Positive | splash10-0awl-9334200000-6d73379eca753e80c7f9 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide 10V, Positive-QTOF | splash10-03dj-0419000000-e633ab79876583cf4e20 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide 20V, Positive-QTOF | splash10-05xr-2924000000-4a650961e98555684a49 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide 40V, Positive-QTOF | splash10-0pb9-9500000000-da9ab5a0bfc4b9e4c1a9 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide 10V, Negative-QTOF | splash10-03di-0109000000-639d3e82d5da345a59ea | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide 20V, Negative-QTOF | splash10-00kf-2729000000-363fcd3a71f07d2d7e0c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide 40V, Negative-QTOF | splash10-0006-9500000000-9163a90d773c8d0d8039 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide 10V, Positive-QTOF | splash10-03di-0219000000-82ee0352bbd9bd1bf617 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide 20V, Positive-QTOF | splash10-0udi-2259000000-431a336c0c5684b3d2cc | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide 40V, Positive-QTOF | splash10-0pbc-8924000000-6aa359b1bb059f112aec | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide 10V, Negative-QTOF | splash10-02tc-0927000000-9685615713ab205cef05 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide 20V, Negative-QTOF | splash10-052f-5923000000-80e7f3607e2c61f811ab | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide 40V, Negative-QTOF | splash10-0006-4900000000-0c2f171fcd8fe8a2b2dc | 2021-10-12 | Wishart Lab | View Spectrum |
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