Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:53:42 UTC |
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Update Date | 2022-03-07 02:53:35 UTC |
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HMDB ID | HMDB0033095 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Lepidine E |
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Description | Lepidine E belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Lepidine E has been detected, but not quantified in, brassicas and garden cresses (Lepidium sativum). This could make lepidine e a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Lepidine E. |
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Structure | OC1=C(OC2=CC=CC(CC3=NC=CN3)=C2)C=C(CC2=NC=CN2)C=C1 InChI=1S/C20H18N4O2/c25-17-5-4-15(13-20-23-8-9-24-20)11-18(17)26-16-3-1-2-14(10-16)12-19-21-6-7-22-19/h1-11,25H,12-13H2,(H,21,22)(H,23,24) |
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Synonyms | Not Available |
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Chemical Formula | C20H18N4O2 |
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Average Molecular Weight | 346.3825 |
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Monoisotopic Molecular Weight | 346.14297584 |
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IUPAC Name | 4-(1H-imidazol-2-ylmethyl)-2-[3-(1H-imidazol-2-ylmethyl)phenoxy]phenol |
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Traditional Name | 4-(1H-imidazol-2-ylmethyl)-2-[3-(1H-imidazol-2-ylmethyl)phenoxy]phenol |
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CAS Registry Number | Not Available |
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SMILES | OC1=C(OC2=CC=CC(CC3=NC=CN3)=C2)C=C(CC2=NC=CN2)C=C1 |
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InChI Identifier | InChI=1S/C20H18N4O2/c25-17-5-4-15(13-20-23-8-9-24-20)11-18(17)26-16-3-1-2-14(10-16)12-19-21-6-7-22-19/h1-11,25H,12-13H2,(H,21,22)(H,23,24) |
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InChI Key | TYCLBPSZSGTWCX-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Diphenylethers |
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Direct Parent | Diphenylethers |
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Alternative Parents | |
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Substituents | - Diphenylether
- Diaryl ether
- Phenoxy compound
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Azole
- Imidazole
- Heteroaromatic compound
- Organoheterocyclic compound
- Ether
- Azacycle
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- 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 | 196 - 198 °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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Lepidine E,1TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(CC2=NC=C[NH]2)C=C1OC1=CC=CC(CC2=NC=C[NH]2)=C1 | 3157.3 | Semi standard non polar | 33892256 | Lepidine E,1TMS,isomer #2 | C[Si](C)(C)N1C=CN=C1CC1=CC=CC(OC2=CC(CC3=NC=C[NH]3)=CC=C2O)=C1 | 3237.8 | Semi standard non polar | 33892256 | Lepidine E,1TMS,isomer #3 | C[Si](C)(C)N1C=CN=C1CC1=CC=C(O)C(OC2=CC=CC(CC3=NC=C[NH]3)=C2)=C1 | 3240.1 | Semi standard non polar | 33892256 | Lepidine E,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(CC2=NC=CN2[Si](C)(C)C)C=C1OC1=CC=CC(CC2=NC=C[NH]2)=C1 | 3265.9 | Semi standard non polar | 33892256 | Lepidine E,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(CC2=NC=CN2[Si](C)(C)C)C=C1OC1=CC=CC(CC2=NC=C[NH]2)=C1 | 3255.8 | Standard non polar | 33892256 | Lepidine E,2TMS,isomer #2 | C[Si](C)(C)OC1=CC=C(CC2=NC=C[NH]2)C=C1OC1=CC=CC(CC2=NC=CN2[Si](C)(C)C)=C1 | 3265.9 | Semi standard non polar | 33892256 | Lepidine E,2TMS,isomer #2 | C[Si](C)(C)OC1=CC=C(CC2=NC=C[NH]2)C=C1OC1=CC=CC(CC2=NC=CN2[Si](C)(C)C)=C1 | 3255.8 | Standard non polar | 33892256 | Lepidine E,2TMS,isomer #3 | C[Si](C)(C)N1C=CN=C1CC1=CC=CC(OC2=CC(CC3=NC=CN3[Si](C)(C)C)=CC=C2O)=C1 | 3411.1 | Semi standard non polar | 33892256 | Lepidine E,2TMS,isomer #3 | C[Si](C)(C)N1C=CN=C1CC1=CC=CC(OC2=CC(CC3=NC=CN3[Si](C)(C)C)=CC=C2O)=C1 | 3341.4 | Standard non polar | 33892256 | Lepidine E,3TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(CC2=NC=CN2[Si](C)(C)C)C=C1OC1=CC=CC(CC2=NC=CN2[Si](C)(C)C)=C1 | 3399.3 | Semi standard non polar | 33892256 | Lepidine E,3TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(CC2=NC=CN2[Si](C)(C)C)C=C1OC1=CC=CC(CC2=NC=CN2[Si](C)(C)C)=C1 | 3168.8 | Standard non polar | 33892256 | Lepidine E,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(CC2=NC=C[NH]2)C=C1OC1=CC=CC(CC2=NC=C[NH]2)=C1 | 3332.9 | Semi standard non polar | 33892256 | Lepidine E,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C=CN=C1CC1=CC=CC(OC2=CC(CC3=NC=C[NH]3)=CC=C2O)=C1 | 3447.2 | Semi standard non polar | 33892256 | Lepidine E,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N1C=CN=C1CC1=CC=C(O)C(OC2=CC=CC(CC3=NC=C[NH]3)=C2)=C1 | 3452.0 | Semi standard non polar | 33892256 | Lepidine E,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(CC2=NC=CN2[Si](C)(C)C(C)(C)C)C=C1OC1=CC=CC(CC2=NC=C[NH]2)=C1 | 3647.1 | Semi standard non polar | 33892256 | Lepidine E,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(CC2=NC=CN2[Si](C)(C)C(C)(C)C)C=C1OC1=CC=CC(CC2=NC=C[NH]2)=C1 | 3508.8 | Standard non polar | 33892256 | Lepidine E,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C(CC2=NC=C[NH]2)C=C1OC1=CC=CC(CC2=NC=CN2[Si](C)(C)C(C)(C)C)=C1 | 3645.1 | Semi standard non polar | 33892256 | Lepidine E,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C(CC2=NC=C[NH]2)C=C1OC1=CC=CC(CC2=NC=CN2[Si](C)(C)C(C)(C)C)=C1 | 3509.0 | Standard non polar | 33892256 | Lepidine E,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N1C=CN=C1CC1=CC=CC(OC2=CC(CC3=NC=CN3[Si](C)(C)C(C)(C)C)=CC=C2O)=C1 | 3829.2 | Semi standard non polar | 33892256 | Lepidine E,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N1C=CN=C1CC1=CC=CC(OC2=CC(CC3=NC=CN3[Si](C)(C)C(C)(C)C)=CC=C2O)=C1 | 3589.9 | Standard non polar | 33892256 | Lepidine E,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(CC2=NC=CN2[Si](C)(C)C(C)(C)C)C=C1OC1=CC=CC(CC2=NC=CN2[Si](C)(C)C(C)(C)C)=C1 | 3990.3 | Semi standard non polar | 33892256 | Lepidine E,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(CC2=NC=CN2[Si](C)(C)C(C)(C)C)C=C1OC1=CC=CC(CC2=NC=CN2[Si](C)(C)C(C)(C)C)=C1 | 3631.8 | 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 - Lepidine E GC-MS (Non-derivatized) - 70eV, Positive | splash10-00b9-1892000000-50f7d384d58159050b76 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Lepidine E GC-MS (1 TMS) - 70eV, Positive | splash10-0fka-4649200000-64f05bde01b82a4d0ec2 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Lepidine E GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Lepidine E 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 - Lepidine E 10V, Positive-QTOF | splash10-0002-0109000000-764b00e8b2833ea90093 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lepidine E 20V, Positive-QTOF | splash10-054k-0958000000-f894b43675e3514d2c5a | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lepidine E 40V, Positive-QTOF | splash10-0a4l-3900000000-4c59a1824281abc502fd | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lepidine E 10V, Negative-QTOF | splash10-0002-0109000000-59d91a11006c2347d1e0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lepidine E 20V, Negative-QTOF | splash10-006t-0619000000-888566605a11000dbe7d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lepidine E 40V, Negative-QTOF | splash10-05al-1900000000-ee8c11886544d5de2770 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lepidine E 10V, Negative-QTOF | splash10-0002-0019000000-39d3b607625e1acc3af1 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lepidine E 20V, Negative-QTOF | splash10-0002-1259000000-0809bc14b4261d5ccb72 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lepidine E 40V, Negative-QTOF | splash10-0g6r-6895000000-e8d3f9fa4a179671f278 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lepidine E 10V, Positive-QTOF | splash10-0002-0019000000-83efda9d659de3bef440 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lepidine E 20V, Positive-QTOF | splash10-0002-0229000000-1fc2438d3ce49ee527e2 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lepidine E 40V, Positive-QTOF | splash10-076u-0951000000-ae4209a040784ecd3728 | 2021-09-24 | Wishart Lab | View Spectrum |
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