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 17:32:56 UTC |
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Update Date | 2022-03-07 02:52:18 UTC |
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HMDB ID | HMDB0029832 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 8-Carboxymethyldihydrochelerythrine |
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Description | 8-Carboxymethyldihydrochelerythrine belongs to the class of organic compounds known as dihydrobenzophenanthridine alkaloids. These are alkaloids containing a dihydrobenzophenanthridine skeleton, which is a tetracyclic compound containing a benzene fused to a dihydrophenanthridine moiety. 8-Carboxymethyldihydrochelerythrine is a moderately basic compound (based on its pKa). Outside of the human body, 8-carboxymethyldihydrochelerythrine has been detected, but not quantified in, fruits and herbs and spices. This could make 8-carboxymethyldihydrochelerythrine a potential biomarker for the consumption of these foods. |
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Structure | COC1=C(OC)C2=C(C=C1)C1=C(N(C)C2CC(O)=O)C2=CC3=C(OCO3)C=C2C=C1 InChI=1S/C23H21NO6/c1-24-16(10-20(25)26)21-13(6-7-17(27-2)23(21)28-3)14-5-4-12-8-18-19(30-11-29-18)9-15(12)22(14)24/h4-9,16H,10-11H2,1-3H3,(H,25,26) |
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Synonyms | Value | Source |
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2-{17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-yl}acetate | Generator |
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Chemical Formula | C23H21NO6 |
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Average Molecular Weight | 407.4159 |
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Monoisotopic Molecular Weight | 407.136887409 |
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IUPAC Name | 2-{17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-yl}acetic acid |
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Traditional Name | {17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-yl}acetic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(OC)C2=C(C=C1)C1=C(N(C)C2CC(O)=O)C2=CC3=C(OCO3)C=C2C=C1 |
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InChI Identifier | InChI=1S/C23H21NO6/c1-24-16(10-20(25)26)21-13(6-7-17(27-2)23(21)28-3)14-5-4-12-8-18-19(30-11-29-18)9-15(12)22(14)24/h4-9,16H,10-11H2,1-3H3,(H,25,26) |
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InChI Key | OZWQDEDYZWNLMM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dihydrobenzophenanthridine alkaloids. These are alkaloids containing a dihydrobenzophenanthridine skeleton, which is a tetracyclic compound containing a benzene fused to a dihydrophenanthridine moiety. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Benzophenanthridine alkaloids |
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Sub Class | Dihydrobenzophenanthridine alkaloids |
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Direct Parent | Dihydrobenzophenanthridine alkaloids |
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Alternative Parents | Not Available |
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Substituents | Not Available |
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Molecular Framework | Aromatic heteropolycyclic 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 - 8-Carboxymethyldihydrochelerythrine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-0119000000-94d9be52b1e0d63f6e3d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Carboxymethyldihydrochelerythrine GC-MS (1 TMS) - 70eV, Positive | splash10-02os-6119500000-67af312425d0a0a695b6 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Carboxymethyldihydrochelerythrine 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 - 8-Carboxymethyldihydrochelerythrine 10V, Positive-QTOF | splash10-0a4l-0009700000-c02388156f30e9c7842a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Carboxymethyldihydrochelerythrine 20V, Positive-QTOF | splash10-054o-1009200000-7e2e071d7285a8723f67 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Carboxymethyldihydrochelerythrine 40V, Positive-QTOF | splash10-00aj-3019000000-25b0655a57211f2b7144 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Carboxymethyldihydrochelerythrine 10V, Negative-QTOF | splash10-0a4i-0005900000-0574ad1f98791ab3ac5c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Carboxymethyldihydrochelerythrine 20V, Negative-QTOF | splash10-0bta-0009300000-4b701675c150d345fe34 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Carboxymethyldihydrochelerythrine 40V, Negative-QTOF | splash10-006t-0019000000-9ef0ee67479e3103a0f4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Carboxymethyldihydrochelerythrine 10V, Positive-QTOF | splash10-0a4i-0002900000-62b2aa573a41acc75b74 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Carboxymethyldihydrochelerythrine 20V, Positive-QTOF | splash10-03di-0009200000-502611e344dda86b6d63 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Carboxymethyldihydrochelerythrine 40V, Positive-QTOF | splash10-00lr-0009000000-e8f4ef1c2c46b9738b0b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Carboxymethyldihydrochelerythrine 10V, Negative-QTOF | splash10-0a4i-0003900000-d03aef280831e0f651f7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Carboxymethyldihydrochelerythrine 20V, Negative-QTOF | splash10-0a4j-0009500000-6b1653a2893af01006bf | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Carboxymethyldihydrochelerythrine 40V, Negative-QTOF | splash10-01qc-1009100000-a3aebb5a464cfd9db3b4 | 2021-09-22 | Wishart Lab | View Spectrum |
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