Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2019-10-08 18:10:52 UTC |
---|
Update Date | 2022-03-07 03:18:17 UTC |
---|
HMDB ID | HMDB0240471 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | 5-(3'-Hydroxyphenyl)-γ-valerolactone 3'-glucuronide |
---|
Description | 5-(3'-Hydroxyphenyl)-γ-valerolactone 3'-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. 5-(3'-Hydroxyphenyl)-γ-valerolactone 3'-glucuronide is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 5-(3'-Hydroxyphenyl)-γ-valerolactone 3'-glucuronide. |
---|
Structure | [H]C1(CC2=CC(O[C@]3([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)=CC=C2)CCC(=O)O1 InChI=1S/C17H20O9/c18-11-5-4-10(24-11)7-8-2-1-3-9(6-8)25-17-14(21)12(19)13(20)15(26-17)16(22)23/h1-3,6,10,12-15,17,19-21H,4-5,7H2,(H,22,23)/t10?,12-,13-,14+,15-,17+/m0/s1 |
---|
Synonyms | Value | Source |
---|
5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide | ChEBI | 5-(3'-Hydroxyphenyl)-g-valerolactone-3'-O-glucuronide | Generator | 5-(3'-Hydroxyphenyl)-γ-valerolactone-3'-O-glucuronide | Generator | 5-(3'-Hydroxyphenyl)-g-valerolactone-3'-O-b-D-glucuronide | HMDB | 5-(3'-Hydroxyphenyl)-γ-valerolactone-3'-O-β-D-glucuronide | HMDB |
|
---|
Chemical Formula | C17H20O9 |
---|
Average Molecular Weight | 368.338 |
---|
Monoisotopic Molecular Weight | 368.110732224 |
---|
IUPAC Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{3-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid |
---|
Traditional Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{3-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | [H]C1(CC2=CC(O[C@]3([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)=CC=C2)CCC(=O)O1 |
---|
InChI Identifier | InChI=1S/C17H20O9/c18-11-5-4-10(24-11)7-8-2-1-3-9(6-8)25-17-14(21)12(19)13(20)15(26-17)16(22)23/h1-3,6,10,12-15,17,19-21H,4-5,7H2,(H,22,23)/t10?,12-,13-,14+,15-,17+/m0/s1 |
---|
InChI Key | DPSUQBKEHXAIDY-YHNANPAJSA-N |
---|
Chemical Taxonomy |
---|
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. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic oxygen compounds |
---|
Class | Organooxygen compounds |
---|
Sub Class | Carbohydrates and carbohydrate conjugates |
---|
Direct Parent | Phenolic glycosides |
---|
Alternative Parents | |
---|
Substituents | - Phenolic glycoside
- O-glucuronide
- 1-o-glucuronide
- Glucuronic acid or derivatives
- O-glycosyl compound
- Phenoxy compound
- Phenol ether
- Beta-hydroxy acid
- 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
|
---|
Molecular Framework | Aromatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
5-(3'-Hydroxyphenyl)-??-valerolactone 3'-glucuronide,1TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CC3CCC(=O)O3)=C2)[C@H](O)[C@@H](O)[C@@H]1O | 3039.7 | Semi standard non polar | 33892256 | 5-(3'-Hydroxyphenyl)-??-valerolactone 3'-glucuronide,1TMS,isomer #2 | C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(CC3CCC(=O)O3)=C2)[C@H](O)[C@H]1O | 3061.7 | Semi standard non polar | 33892256 | 5-(3'-Hydroxyphenyl)-??-valerolactone 3'-glucuronide,1TMS,isomer #3 | C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC(CC3CCC(=O)O3)=C2)O[C@H](C(=O)O)[C@H]1O | 3072.6 | Semi standard non polar | 33892256 | 5-(3'-Hydroxyphenyl)-??-valerolactone 3'-glucuronide,1TMS,isomer #4 | C[Si](C)(C)O[C@H]1[C@H](OC2=CC=CC(CC3CCC(=O)O3)=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O | 3061.4 | Semi standard non polar | 33892256 | 5-(3'-Hydroxyphenyl)-??-valerolactone 3'-glucuronide,2TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CC3CCC(=O)O3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O | 3041.0 | Semi standard non polar | 33892256 | 5-(3'-Hydroxyphenyl)-??-valerolactone 3'-glucuronide,2TMS,isomer #2 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CC3CCC(=O)O3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O | 3055.3 | Semi standard non polar | 33892256 | 5-(3'-Hydroxyphenyl)-??-valerolactone 3'-glucuronide,2TMS,isomer #3 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CC3CCC(=O)O3)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C | 3062.1 | Semi standard non polar | 33892256 | 5-(3'-Hydroxyphenyl)-??-valerolactone 3'-glucuronide,2TMS,isomer #4 | C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(CC3CCC(=O)O3)=C2)[C@H](O[Si](C)(C)C)[C@H]1O | 3078.8 | Semi standard non polar | 33892256 | 5-(3'-Hydroxyphenyl)-??-valerolactone 3'-glucuronide,2TMS,isomer #5 | C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(CC3CCC(=O)O3)=C2)[C@H](O)[C@H]1O[Si](C)(C)C | 3081.0 | Semi standard non polar | 33892256 | 5-(3'-Hydroxyphenyl)-??-valerolactone 3'-glucuronide,2TMS,isomer #6 | C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(CC3CCC(=O)O3)=C2)[C@@H]1O[Si](C)(C)C | 3074.6 | Semi standard non polar | 33892256 | 5-(3'-Hydroxyphenyl)-??-valerolactone 3'-glucuronide,3TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CC3CCC(=O)O3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O | 3060.9 | Semi standard non polar | 33892256 | 5-(3'-Hydroxyphenyl)-??-valerolactone 3'-glucuronide,3TMS,isomer #2 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CC3CCC(=O)O3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C | 3070.2 | Semi standard non polar | 33892256 | 5-(3'-Hydroxyphenyl)-??-valerolactone 3'-glucuronide,3TMS,isomer #3 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CC3CCC(=O)O3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C | 3067.9 | Semi standard non polar | 33892256 | 5-(3'-Hydroxyphenyl)-??-valerolactone 3'-glucuronide,3TMS,isomer #4 | C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=CC(CC3CCC(=O)O3)=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C | 3081.9 | Semi standard non polar | 33892256 | 5-(3'-Hydroxyphenyl)-??-valerolactone 3'-glucuronide,4TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CC3CCC(=O)O3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C | 3092.6 | Semi standard non polar | 33892256 | 5-(3'-Hydroxyphenyl)-??-valerolactone 3'-glucuronide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CC3CCC(=O)O3)=C2)[C@H](O)[C@@H](O)[C@@H]1O | 3305.0 | Semi standard non polar | 33892256 | 5-(3'-Hydroxyphenyl)-??-valerolactone 3'-glucuronide,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(CC3CCC(=O)O3)=C2)[C@H](O)[C@H]1O | 3320.1 | Semi standard non polar | 33892256 | 5-(3'-Hydroxyphenyl)-??-valerolactone 3'-glucuronide,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC(CC3CCC(=O)O3)=C2)O[C@H](C(=O)O)[C@H]1O | 3326.5 | Semi standard non polar | 33892256 | 5-(3'-Hydroxyphenyl)-??-valerolactone 3'-glucuronide,1TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=CC(CC3CCC(=O)O3)=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O | 3324.2 | Semi standard non polar | 33892256 | 5-(3'-Hydroxyphenyl)-??-valerolactone 3'-glucuronide,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CC3CCC(=O)O3)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O | 3536.4 | Semi standard non polar | 33892256 | 5-(3'-Hydroxyphenyl)-??-valerolactone 3'-glucuronide,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CC3CCC(=O)O3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O | 3530.0 | Semi standard non polar | 33892256 | 5-(3'-Hydroxyphenyl)-??-valerolactone 3'-glucuronide,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CC3CCC(=O)O3)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C | 3544.3 | Semi standard non polar | 33892256 | 5-(3'-Hydroxyphenyl)-??-valerolactone 3'-glucuronide,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(CC3CCC(=O)O3)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O | 3541.7 | Semi standard non polar | 33892256 | 5-(3'-Hydroxyphenyl)-??-valerolactone 3'-glucuronide,2TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(CC3CCC(=O)O3)=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C | 3533.9 | Semi standard non polar | 33892256 | 5-(3'-Hydroxyphenyl)-??-valerolactone 3'-glucuronide,2TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(CC3CCC(=O)O3)=C2)[C@@H]1O[Si](C)(C)C(C)(C)C | 3531.1 | Semi standard non polar | 33892256 | 5-(3'-Hydroxyphenyl)-??-valerolactone 3'-glucuronide,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CC3CCC(=O)O3)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O | 3731.0 | Semi standard non polar | 33892256 | 5-(3'-Hydroxyphenyl)-??-valerolactone 3'-glucuronide,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CC3CCC(=O)O3)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C | 3762.6 | Semi standard non polar | 33892256 | 5-(3'-Hydroxyphenyl)-??-valerolactone 3'-glucuronide,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CC3CCC(=O)O3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C | 3734.3 | Semi standard non polar | 33892256 | 5-(3'-Hydroxyphenyl)-??-valerolactone 3'-glucuronide,3TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC=CC(CC3CCC(=O)O3)=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C | 3721.3 | Semi standard non polar | 33892256 | 5-(3'-Hydroxyphenyl)-??-valerolactone 3'-glucuronide,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CC3CCC(=O)O3)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C | 3922.4 | Semi standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 5-(3'-Hydroxyphenyl)-γ-valerolactone 3'-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 |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3'-Hydroxyphenyl)-γ-valerolactone 3'-glucuronide 10V, Positive-QTOF | splash10-0006-0902000000-7a259bb292401f5d04d2 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3'-Hydroxyphenyl)-γ-valerolactone 3'-glucuronide 20V, Positive-QTOF | splash10-0a4l-1900000000-3397c102d68eca53cbcc | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3'-Hydroxyphenyl)-γ-valerolactone 3'-glucuronide 40V, Positive-QTOF | splash10-0a4l-2900000000-4398d67e7893c5ab321b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3'-Hydroxyphenyl)-γ-valerolactone 3'-glucuronide 10V, Negative-QTOF | splash10-00kf-0903000000-42b1e0c082c8ebd2745a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3'-Hydroxyphenyl)-γ-valerolactone 3'-glucuronide 20V, Negative-QTOF | splash10-05mo-4901000000-3ee58d3265d7908a6b0b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3'-Hydroxyphenyl)-γ-valerolactone 3'-glucuronide 40V, Negative-QTOF | splash10-0006-4901000000-737bc121b0d6b29151d3 | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
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 |
|
---|