Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 02:44:37 UTC |
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Update Date | 2022-03-07 02:56:53 UTC |
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HMDB ID | HMDB0041098 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Hydroxy-3-methyl-4H-pyran-4-one O-(6E-cinnamoyl-b-D-glucoside) |
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Description | 2-Hydroxy-3-methyl-4H-pyran-4-one O-(6E-cinnamoyl-b-D-glucoside) belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. 2-Hydroxy-3-methyl-4H-pyran-4-one O-(6E-cinnamoyl-b-D-glucoside) has been detected, but not quantified in, green vegetables. This could make 2-hydroxy-3-methyl-4H-pyran-4-one O-(6E-cinnamoyl-b-D-glucoside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Hydroxy-3-methyl-4H-pyran-4-one O-(6E-cinnamoyl-b-D-glucoside). |
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Structure | CC1=C(OC2OC(COC(=O)\C=C\C3=CC=CC=C3)C(O)C(O)C2O)OC=CC1=O InChI=1S/C21H22O9/c1-12-14(22)9-10-27-20(12)30-21-19(26)18(25)17(24)15(29-21)11-28-16(23)8-7-13-5-3-2-4-6-13/h2-10,15,17-19,21,24-26H,11H2,1H3/b8-7+ |
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Synonyms | Value | Source |
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{3,4,5-trihydroxy-6-[(3-methyl-4-oxo-4H-pyran-2-yl)oxy]oxan-2-yl}methyl (2E)-3-phenylprop-2-enoic acid | Generator |
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Chemical Formula | C21H22O9 |
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Average Molecular Weight | 418.394 |
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Monoisotopic Molecular Weight | 418.126382302 |
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IUPAC Name | {3,4,5-trihydroxy-6-[(3-methyl-4-oxo-4H-pyran-2-yl)oxy]oxan-2-yl}methyl (2E)-3-phenylprop-2-enoate |
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Traditional Name | {3,4,5-trihydroxy-6-[(3-methyl-4-oxopyran-2-yl)oxy]oxan-2-yl}methyl (2E)-3-phenylprop-2-enoate |
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CAS Registry Number | 84888-58-4 |
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SMILES | CC1=C(OC2OC(COC(=O)\C=C\C3=CC=CC=C3)C(O)C(O)C2O)OC=CC1=O |
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InChI Identifier | InChI=1S/C21H22O9/c1-12-14(22)9-10-27-20(12)30-21-19(26)18(25)17(24)15(29-21)11-28-16(23)8-7-13-5-3-2-4-6-13/h2-10,15,17-19,21,24-26H,11H2,1H3/b8-7+ |
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InChI Key | JRUMXTPQUYPUHC-BQYQJAHWSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Cinnamic acids and derivatives |
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Sub Class | Cinnamic acid esters |
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Direct Parent | Cinnamic acid esters |
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Alternative Parents | |
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Substituents | - Cinnamic acid ester
- Glycosyl compound
- O-glycosyl compound
- Styrene
- Fatty acid ester
- Pyranone
- Monocyclic benzene moiety
- Monosaccharide
- Oxane
- Pyran
- Fatty acyl
- Benzenoid
- Vinylogous ester
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Heteroaromatic compound
- Secondary alcohol
- Cyclic ketone
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Polyol
- Acetal
- Organooxygen compound
- Hydrocarbon derivative
- Alcohol
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- 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 | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 163 - 163.7 °C | 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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2-Hydroxy-3-methyl-4H-pyran-4-one O-(6E-cinnamoyl-b-D-glucoside),1TMS,isomer #1 | CC1=C(OC2OC(COC(=O)/C=C/C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)OC=CC1=O | 3594.4 | Semi standard non polar | 33892256 | 2-Hydroxy-3-methyl-4H-pyran-4-one O-(6E-cinnamoyl-b-D-glucoside),1TMS,isomer #2 | CC1=C(OC2OC(COC(=O)/C=C/C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)OC=CC1=O | 3578.1 | Semi standard non polar | 33892256 | 2-Hydroxy-3-methyl-4H-pyran-4-one O-(6E-cinnamoyl-b-D-glucoside),1TMS,isomer #3 | CC1=C(OC2OC(COC(=O)/C=C/C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)OC=CC1=O | 3597.4 | Semi standard non polar | 33892256 | 2-Hydroxy-3-methyl-4H-pyran-4-one O-(6E-cinnamoyl-b-D-glucoside),2TMS,isomer #1 | CC1=C(OC2OC(COC(=O)/C=C/C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC=CC1=O | 3546.6 | Semi standard non polar | 33892256 | 2-Hydroxy-3-methyl-4H-pyran-4-one O-(6E-cinnamoyl-b-D-glucoside),2TMS,isomer #2 | CC1=C(OC2OC(COC(=O)/C=C/C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)OC=CC1=O | 3552.1 | Semi standard non polar | 33892256 | 2-Hydroxy-3-methyl-4H-pyran-4-one O-(6E-cinnamoyl-b-D-glucoside),2TMS,isomer #3 | CC1=C(OC2OC(COC(=O)/C=C/C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC=CC1=O | 3537.0 | Semi standard non polar | 33892256 | 2-Hydroxy-3-methyl-4H-pyran-4-one O-(6E-cinnamoyl-b-D-glucoside),3TMS,isomer #1 | CC1=C(OC2OC(COC(=O)/C=C/C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC=CC1=O | 3543.2 | Semi standard non polar | 33892256 | 2-Hydroxy-3-methyl-4H-pyran-4-one O-(6E-cinnamoyl-b-D-glucoside),1TBDMS,isomer #1 | CC1=C(OC2OC(COC(=O)/C=C/C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)OC=CC1=O | 3863.4 | Semi standard non polar | 33892256 | 2-Hydroxy-3-methyl-4H-pyran-4-one O-(6E-cinnamoyl-b-D-glucoside),1TBDMS,isomer #2 | CC1=C(OC2OC(COC(=O)/C=C/C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OC=CC1=O | 3846.0 | Semi standard non polar | 33892256 | 2-Hydroxy-3-methyl-4H-pyran-4-one O-(6E-cinnamoyl-b-D-glucoside),1TBDMS,isomer #3 | CC1=C(OC2OC(COC(=O)/C=C/C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC=CC1=O | 3864.1 | Semi standard non polar | 33892256 | 2-Hydroxy-3-methyl-4H-pyran-4-one O-(6E-cinnamoyl-b-D-glucoside),2TBDMS,isomer #1 | CC1=C(OC2OC(COC(=O)/C=C/C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)OC=CC1=O | 4045.5 | Semi standard non polar | 33892256 | 2-Hydroxy-3-methyl-4H-pyran-4-one O-(6E-cinnamoyl-b-D-glucoside),2TBDMS,isomer #2 | CC1=C(OC2OC(COC(=O)/C=C/C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)OC=CC1=O | 4046.1 | Semi standard non polar | 33892256 | 2-Hydroxy-3-methyl-4H-pyran-4-one O-(6E-cinnamoyl-b-D-glucoside),2TBDMS,isomer #3 | CC1=C(OC2OC(COC(=O)/C=C/C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC=CC1=O | 4045.3 | Semi standard non polar | 33892256 | 2-Hydroxy-3-methyl-4H-pyran-4-one O-(6E-cinnamoyl-b-D-glucoside),3TBDMS,isomer #1 | CC1=C(OC2OC(COC(=O)/C=C/C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC=CC1=O | 4255.7 | 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 - 2-Hydroxy-3-methyl-4H-pyran-4-one O-(6E-cinnamoyl-b-D-glucoside) GC-MS (Non-derivatized) - 70eV, Positive | splash10-0kai-5891200000-84fd51c76d33ecab6a4a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Hydroxy-3-methyl-4H-pyran-4-one O-(6E-cinnamoyl-b-D-glucoside) GC-MS (3 TMS) - 70eV, Positive | splash10-00yi-4622449000-96c3aa142159d0592ce4 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Hydroxy-3-methyl-4H-pyran-4-one O-(6E-cinnamoyl-b-D-glucoside) GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Hydroxy-3-methyl-4H-pyran-4-one O-(6E-cinnamoyl-b-D-glucoside) 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 - 2-Hydroxy-3-methyl-4H-pyran-4-one O-(6E-cinnamoyl-b-D-glucoside) 10V, Positive-QTOF | splash10-004i-0920200000-0c5c9d38f473aa38385b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-methyl-4H-pyran-4-one O-(6E-cinnamoyl-b-D-glucoside) 20V, Positive-QTOF | splash10-056r-1910000000-5c4d43213d51a64e7174 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-methyl-4H-pyran-4-one O-(6E-cinnamoyl-b-D-glucoside) 40V, Positive-QTOF | splash10-0a4i-3900000000-a336fc76fba3f03e89c9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-methyl-4H-pyran-4-one O-(6E-cinnamoyl-b-D-glucoside) 10V, Negative-QTOF | splash10-004j-1910200000-6df66343fa5bab4b31f3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-methyl-4H-pyran-4-one O-(6E-cinnamoyl-b-D-glucoside) 20V, Negative-QTOF | splash10-004j-3900000000-8fff9289de06832c3a4c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-methyl-4H-pyran-4-one O-(6E-cinnamoyl-b-D-glucoside) 40V, Negative-QTOF | splash10-0f92-7900000000-230e56fe23ed168c364b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-methyl-4H-pyran-4-one O-(6E-cinnamoyl-b-D-glucoside) 10V, Positive-QTOF | splash10-00lr-1910600000-e476d488c10c1f6f9661 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-methyl-4H-pyran-4-one O-(6E-cinnamoyl-b-D-glucoside) 20V, Positive-QTOF | splash10-0m31-1910000000-5e417bfa35527801c5d8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-methyl-4H-pyran-4-one O-(6E-cinnamoyl-b-D-glucoside) 40V, Positive-QTOF | splash10-0udi-2900000000-e68a18516f49a22464fa | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-methyl-4H-pyran-4-one O-(6E-cinnamoyl-b-D-glucoside) 10V, Negative-QTOF | splash10-004i-0900000000-5e9301e7eae75f61107e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-methyl-4H-pyran-4-one O-(6E-cinnamoyl-b-D-glucoside) 20V, Negative-QTOF | splash10-03ed-1900000000-11f4a78fbff30e31b4f0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-methyl-4H-pyran-4-one O-(6E-cinnamoyl-b-D-glucoside) 40V, Negative-QTOF | splash10-004i-9300000000-7eb2b91836231810c372 | 2021-09-22 | Wishart Lab | View Spectrum |
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