Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 00:17:46 UTC |
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Update Date | 2021-09-26 22:56:54 UTC |
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HMDB ID | HMDB0247287 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 7-t-Butoxyiminomethyl-camptothecin |
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Description | 7-t-Butoxyiminomethyl-camptothecin belongs to the class of organic compounds known as camptothecins. These are heterocyclic compounds comprising a planar pentacyclic ring structure, that includes a pyrrolo[3,4-beta]-quinoline moiety (rings A, B and C), conjugated pyridone moiety (ring D) and one chiral center at position 20 within the alpha-hydroxy lactone ring with (S) configuration (the E-ring). Based on a literature review very few articles have been published on 7-t-Butoxyiminomethyl-camptothecin. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7-t-butoxyiminomethyl-camptothecin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7-t-Butoxyiminomethyl-camptothecin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CCC1(O)C(=O)OCC2=C1C=C1N(CC3=C1N=C1C(C=NOC(C)(C)C)=CC=CC1=C3)C2=O InChI=1S/C25H25N3O5/c1-5-25(31)18-10-19-21-16(12-28(19)22(29)17(18)13-32-23(25)30)9-14-7-6-8-15(20(14)27-21)11-26-33-24(2,3)4/h6-11,31H,5,12-13H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C25H25N3O5 |
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Average Molecular Weight | 447.491 |
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Monoisotopic Molecular Weight | 447.179420917 |
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IUPAC Name | 5-{[(tert-butoxy)imino]methyl}-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione |
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Traditional Name | 5-[(tert-butoxyimino)methyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione |
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CAS Registry Number | Not Available |
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SMILES | CCC1(O)C(=O)OCC2=C1C=C1N(CC3=C1N=C1C(C=NOC(C)(C)C)=CC=CC1=C3)C2=O |
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InChI Identifier | InChI=1S/C25H25N3O5/c1-5-25(31)18-10-19-21-16(12-28(19)22(29)17(18)13-32-23(25)30)9-14-7-6-8-15(20(14)27-21)11-26-33-24(2,3)4/h6-11,31H,5,12-13H2,1-4H3 |
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InChI Key | ZFZRQSNMPNJZSW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as camptothecins. These are heterocyclic compounds comprising a planar pentacyclic ring structure, that includes a pyrrolo[3,4-beta]-quinoline moiety (rings A, B and C), conjugated pyridone moiety (ring D) and one chiral center at position 20 within the alpha-hydroxy lactone ring with (S) configuration (the E-ring). |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Camptothecins |
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Sub Class | Not Available |
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Direct Parent | Camptothecins |
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Alternative Parents | |
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Substituents | - Camptothecin
- Quinoline
- Pyranopyridine
- Pyridinone
- Benzenoid
- Pyridine
- Heteroaromatic compound
- Tertiary alcohol
- Lactone
- Lactam
- Carboxylic acid ester
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Alcohol
- Aromatic heteropolycyclic compound
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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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 210.028 | 30932474 | DeepCCS | [M-H]- | 207.633 | 30932474 | DeepCCS | [M-2H]- | 240.516 | 30932474 | DeepCCS | [M+Na]+ | 215.941 | 30932474 |
Predicted Kovats Retention IndicesUnderivatized |
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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 - 7-t-Butoxyiminomethyl-camptothecin GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-6009400000-27d3efd2ec48496d72a5 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-t-Butoxyiminomethyl-camptothecin GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-t-Butoxyiminomethyl-camptothecin GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-t-Butoxyiminomethyl-camptothecin GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | 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 - 7-t-Butoxyiminomethyl-camptothecin 10V, Positive-QTOF | splash10-0002-0004900000-cc958f2216d32c0c96a4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-t-Butoxyiminomethyl-camptothecin 20V, Positive-QTOF | splash10-03di-0009100000-48d8c8fed320a88ef10a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-t-Butoxyiminomethyl-camptothecin 40V, Positive-QTOF | splash10-052b-1029000000-040b03926c7e63869da2 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-t-Butoxyiminomethyl-camptothecin 10V, Negative-QTOF | splash10-0udi-0000900000-75ca0deb43b815d8b4c8 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-t-Butoxyiminomethyl-camptothecin 20V, Negative-QTOF | splash10-0udi-0004900000-e3e928c1f3ba1ae10dff | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-t-Butoxyiminomethyl-camptothecin 40V, Negative-QTOF | splash10-0603-3059100000-fdf383bc8e3ac2dc0c6f | 2021-10-12 | Wishart Lab | View Spectrum |
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