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 20:14:52 UTC |
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Update Date | 2023-02-21 17:24:45 UTC |
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HMDB ID | HMDB0035291 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Isoplumbagin |
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Description | Isoplumbagin belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). Isoplumbagin has been detected, but not quantified in, nuts. This could make isoplumbagin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isoplumbagin. |
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Structure | CC1=CC(=O)C2=C(C(O)=CC=C2)C1=O InChI=1S/C11H8O3/c1-6-5-9(13)7-3-2-4-8(12)10(7)11(6)14/h2-5,12H,1H3 |
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Synonyms | Value | Source |
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8-Hydroxy-2-methyl-1,4-naphthalenedione, 9ci | HMDB |
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Chemical Formula | C11H8O3 |
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Average Molecular Weight | 188.1794 |
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Monoisotopic Molecular Weight | 188.047344122 |
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IUPAC Name | 8-hydroxy-2-methyl-1,4-dihydronaphthalene-1,4-dione |
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Traditional Name | 8-hydroxy-2-methylnaphthalene-1,4-dione |
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CAS Registry Number | 14777-17-4 |
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SMILES | CC1=CC(=O)C2=C(C(O)=CC=C2)C1=O |
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InChI Identifier | InChI=1S/C11H8O3/c1-6-5-9(13)7-3-2-4-8(12)10(7)11(6)14/h2-5,12H,1H3 |
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InChI Key | ZMOIGGHUSNHCAB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Naphthalenes |
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Sub Class | Naphthoquinones |
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Direct Parent | Naphthoquinones |
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Alternative Parents | |
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Substituents | - Naphthoquinone
- Aryl ketone
- Quinone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Vinylogous acid
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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 | |
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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 - Isoplumbagin GC-MS (Non-derivatized) - 70eV, Positive | splash10-03kj-0900000000-a80f2b4a5daf6e421860 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoplumbagin GC-MS (1 TMS) - 70eV, Positive | splash10-00xs-5790000000-2150359604203bbc51e0 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoplumbagin 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 - Isoplumbagin 10V, Positive-QTOF | splash10-000i-0900000000-e1fa3359c80f5ab4774a | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoplumbagin 20V, Positive-QTOF | splash10-000i-2900000000-c95a4150048462ac94a1 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoplumbagin 40V, Positive-QTOF | splash10-0g6v-9800000000-1af4e978b4d260668c04 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoplumbagin 10V, Negative-QTOF | splash10-000i-0900000000-0ff8a0ff7cb874e97634 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoplumbagin 20V, Negative-QTOF | splash10-000i-0900000000-cbd544ffdc8c04b45a0b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoplumbagin 40V, Negative-QTOF | splash10-000i-7900000000-da2a7c76bb6f4b746e71 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoplumbagin 10V, Negative-QTOF | splash10-000i-0900000000-d3031a961d813f4cc6d1 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoplumbagin 20V, Negative-QTOF | splash10-000i-0900000000-1ca2f886b1066df47df8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoplumbagin 40V, Negative-QTOF | splash10-0a4i-1900000000-f4c750208b5cf155fd9c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoplumbagin 10V, Positive-QTOF | splash10-000i-0900000000-3cae29c633172c0bc773 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoplumbagin 20V, Positive-QTOF | splash10-0079-0900000000-995b81d3abfe39f32269 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoplumbagin 40V, Positive-QTOF | splash10-007c-4900000000-ab766bba9e873617c58a | 2021-09-22 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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