Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2019-10-08 18:21:13 UTC |
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Update Date | 2022-03-07 03:18:17 UTC |
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HMDB ID | HMDB0240475 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 5-(4’-hydroxyphenyl)-γ-valerolactone 4'-glucuronide |
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Description | 5-(4’-hydroxyphenyl)-γ-valerolactone 4'-glucuronide belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on 5-(4’-hydroxyphenyl)-γ-valerolactone 4'-glucuronide. |
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Structure | [H]C1(CC2=CC=C(O[C@]3([H])O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C3([H])O)C=C2)CCC(=O)O1 InChI=1S/C17H20O9/c18-11-6-5-10(24-11)7-8-1-3-9(4-2-8)25-17-14(21)12(19)13(20)15(26-17)16(22)23/h1-4,10,12-15,17,19-21H,5-7H2,(H,22,23)/t10?,12-,13?,14?,15-,17+/m0/s1 |
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Synonyms | Value | Source |
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(2S,4S,6S)-3,4,5-Trihydroxy-6-{4-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylate | HMDB |
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Chemical Formula | C17H20O9 |
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Average Molecular Weight | 368.338 |
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Monoisotopic Molecular Weight | 368.110732224 |
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IUPAC Name | (2S,4S,6S)-3,4,5-trihydroxy-6-{4-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid |
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Traditional Name | (2S,4S,6S)-3,4,5-trihydroxy-6-{4-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | [H]C1(CC2=CC=C(O[C@]3([H])O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C3([H])O)C=C2)CCC(=O)O1 |
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InChI Identifier | InChI=1S/C17H20O9/c18-11-6-5-10(24-11)7-8-1-3-9(4-2-8)25-17-14(21)12(19)13(20)15(26-17)16(22)23/h1-4,10,12-15,17,19-21H,5-7H2,(H,22,23)/t10?,12-,13?,14?,15-,17+/m0/s1 |
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InChI Key | FTDMUGVYLIJMHW-JLBGVFTDSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | Phenolic glycosides |
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Alternative Parents | |
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Substituents | - Phenolic glycoside
- Fatty acyl glycoside of mono- or disaccharide
- Fatty acyl glycoside
- O-glucuronide
- 1-o-glucuronide
- Glucuronic acid or derivatives
- Alkyl glycoside
- O-glycosyl compound
- Phenoxy compound
- Phenol ether
- Beta-hydroxy acid
- Fatty acyl
- Benzenoid
- Pyran
- Oxane
- Monosaccharide
- Hydroxy acid
- Gamma butyrolactone
- Dicarboxylic acid or derivatives
- Monocyclic benzene moiety
- Tetrahydrofuran
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Carboxylic acid
- Carboxylic acid derivative
- Acetal
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Alcohol
- 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,1TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)C(O)[C@@H](O)C1O | 3131.1 | Semi standard non polar | 33892256 | 5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,1TMS,isomer #2 | C[Si](C)(C)OC1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)C(O)[C@H]1O | 3173.0 | Semi standard non polar | 33892256 | 5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,1TMS,isomer #3 | C[Si](C)(C)O[C@@H]1C(O)[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)O[C@H](C(=O)O)C1O | 3160.5 | Semi standard non polar | 33892256 | 5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,1TMS,isomer #4 | C[Si](C)(C)OC1[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)O[C@H](C(=O)O)C(O)[C@@H]1O | 3182.2 | Semi standard non polar | 33892256 | 5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,2TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)C(O[Si](C)(C)C)[C@@H](O)C1O | 3131.1 | Semi standard non polar | 33892256 | 5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,2TMS,isomer #2 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)C(O)[C@@H](O[Si](C)(C)C)C1O | 3121.9 | Semi standard non polar | 33892256 | 5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,2TMS,isomer #3 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)C(O)[C@@H](O)C1O[Si](C)(C)C | 3145.0 | Semi standard non polar | 33892256 | 5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,2TMS,isomer #4 | C[Si](C)(C)OC1[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@@H]1O | 3181.4 | Semi standard non polar | 33892256 | 5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,2TMS,isomer #5 | C[Si](C)(C)OC1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)C(O)[C@H]1O[Si](C)(C)C | 3168.3 | Semi standard non polar | 33892256 | 5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,2TMS,isomer #6 | C[Si](C)(C)OC1[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)O[C@H](C(=O)O)C(O)[C@@H]1O[Si](C)(C)C | 3170.3 | Semi standard non polar | 33892256 | 5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,3TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1O | 3120.1 | Semi standard non polar | 33892256 | 5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,3TMS,isomer #2 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)C(O[Si](C)(C)C)[C@@H](O)C1O[Si](C)(C)C | 3152.3 | Semi standard non polar | 33892256 | 5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,3TMS,isomer #3 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)C(O)[C@@H](O[Si](C)(C)C)C1O[Si](C)(C)C | 3131.2 | Semi standard non polar | 33892256 | 5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,3TMS,isomer #4 | C[Si](C)(C)OC1[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C | 3173.3 | Semi standard non polar | 33892256 | 5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,4TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1O[Si](C)(C)C | 3123.2 | Semi standard non polar | 33892256 | 5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)C(O)[C@@H](O)C1O | 3400.4 | Semi standard non polar | 33892256 | 5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)C(O)[C@H]1O | 3453.6 | Semi standard non polar | 33892256 | 5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)O[C@@H]1C(O)[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)O[C@H](C(=O)O)C1O | 3417.6 | Semi standard non polar | 33892256 | 5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,1TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC1[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)O[C@H](C(=O)O)C(O)[C@@H]1O | 3457.5 | Semi standard non polar | 33892256 | 5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C1O | 3624.3 | Semi standard non polar | 33892256 | 5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C1O | 3588.3 | Semi standard non polar | 33892256 | 5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)C(O)[C@@H](O)C1O[Si](C)(C)C(C)(C)C | 3638.4 | Semi standard non polar | 33892256 | 5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC1[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O | 3693.5 | Semi standard non polar | 33892256 | 5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,2TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)C(O)[C@H]1O[Si](C)(C)C(C)(C)C | 3639.0 | Semi standard non polar | 33892256 | 5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,2TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)OC1[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)O[C@H](C(=O)O)C(O)[C@@H]1O[Si](C)(C)C(C)(C)C | 3642.7 | Semi standard non polar | 33892256 | 5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)C(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1O | 3800.6 | Semi standard non polar | 33892256 | 5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C1O[Si](C)(C)C(C)(C)C | 3849.8 | Semi standard non polar | 33892256 | 5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | 3813.0 | Semi standard non polar | 33892256 | 5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,3TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC1[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C | 3834.9 | Semi standard non polar | 33892256 | 5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)C(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | 4001.4 | Semi standard non polar | 33892256 |
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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-(4’-hydroxyphenyl)-γ-valerolactone 4'-glucuronide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-(4’-hydroxyphenyl)-γ-valerolactone 4'-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-(4’-hydroxyphenyl)-γ-valerolactone 4'-glucuronide 10V, Positive-QTOF | splash10-0006-0901000000-547707cbc949e0a07198 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(4’-hydroxyphenyl)-γ-valerolactone 4'-glucuronide 20V, Positive-QTOF | splash10-0pbc-0927000000-25ccea4c74471ab09502 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(4’-hydroxyphenyl)-γ-valerolactone 4'-glucuronide 40V, Positive-QTOF | splash10-0a4i-2930000000-7608586eff977ab55619 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(4’-hydroxyphenyl)-γ-valerolactone 4'-glucuronide 10V, Negative-QTOF | splash10-00kf-1905000000-1809501ccde039f2ad37 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(4’-hydroxyphenyl)-γ-valerolactone 4'-glucuronide 20V, Negative-QTOF | splash10-066u-3911000000-f7994d6ebd50a8789a0a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(4’-hydroxyphenyl)-γ-valerolactone 4'-glucuronide 40V, Negative-QTOF | splash10-0aou-4901000000-475e75005fbbe78c81b3 | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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