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 20:00:51 UTC |
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Update Date | 2022-03-07 02:54:21 UTC |
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HMDB ID | HMDB0035070 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 12alpha-Hydroxymunduserone |
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Description | 12alpha-Hydroxymunduserone belongs to the class of organic compounds known as rotenones. These are rotenoids with a structure based on a 6a,12a-dihydrochromeno[3,4-b]chromen-12(6H)-one skeleton. Thus, 12alpha-hydroxymunduserone is considered to be a flavonoid. 12alpha-Hydroxymunduserone has been detected, but not quantified in, jicamas (Pachyrhizus erosus) and pulses. This could make 12alpha-hydroxymunduserone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 12alpha-Hydroxymunduserone. |
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Structure | COC1=CC2=C(C=C1)C(=O)C1(O)C(COC3=C1C=C(OC)C(OC)=C3)O2 InChI=1S/C19H18O7/c1-22-10-4-5-11-13(6-10)26-17-9-25-14-8-16(24-3)15(23-2)7-12(14)19(17,21)18(11)20/h4-8,17,21H,9H2,1-3H3 |
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Synonyms | Value | Source |
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12a-Hydroxymunduserone | Generator | 12Α-hydroxymunduserone | Generator |
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Chemical Formula | C19H18O7 |
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Average Molecular Weight | 358.342 |
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Monoisotopic Molecular Weight | 358.10525293 |
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IUPAC Name | 12a-hydroxy-2,3,9-trimethoxy-6,6a,12,12a-tetrahydro-5,7-dioxatetraphen-12-one |
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Traditional Name | 12a-hydroxymunduserone |
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CAS Registry Number | 66280-24-8 |
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SMILES | COC1=CC2=C(C=C1)C(=O)C1(O)C(COC3=C1C=C(OC)C(OC)=C3)O2 |
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InChI Identifier | InChI=1S/C19H18O7/c1-22-10-4-5-11-13(6-10)26-17-9-25-14-8-16(24-3)15(23-2)7-12(14)19(17,21)18(11)20/h4-8,17,21H,9H2,1-3H3 |
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InChI Key | APAWOEBSLLGWDF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as rotenones. These are rotenoids with a structure based on a 6a,12a-dihydrochromeno[3,4-b]chromen-12(6H)-one skeleton. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Isoflavonoids |
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Sub Class | Rotenoids |
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Direct Parent | Rotenones |
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Alternative Parents | |
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Substituents | - Rotenone or derivatives
- Isoflavanone
- Isoflavan
- Chromone
- Chromane
- Benzopyran
- 1-benzopyran
- Anisole
- Aryl alkyl ketone
- Aryl ketone
- Alkyl aryl ether
- Benzenoid
- Tertiary alcohol
- Ketone
- Organoheterocyclic compound
- Oxacycle
- Ether
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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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 | 300 °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 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 - 12alpha-Hydroxymunduserone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0uk9-0904000000-cf2499ece1ea08af4bcf | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 12alpha-Hydroxymunduserone GC-MS (1 TMS) - 70eV, Positive | splash10-0gi9-6903600000-3491124f65f968aa812e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 12alpha-Hydroxymunduserone 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 - 12alpha-Hydroxymunduserone 10V, Positive-QTOF | splash10-0a4i-0009000000-442152adfe24223e3d64 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12alpha-Hydroxymunduserone 20V, Positive-QTOF | splash10-0pb9-0429000000-2c602cbd9e1de222b596 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12alpha-Hydroxymunduserone 40V, Positive-QTOF | splash10-0uki-2900000000-39adfadf04ddc1de448a | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12alpha-Hydroxymunduserone 10V, Negative-QTOF | splash10-0a4i-0009000000-99c28e807d2e56358f72 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12alpha-Hydroxymunduserone 20V, Negative-QTOF | splash10-0a4i-0129000000-f7d80f31b8f0a6eeed18 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12alpha-Hydroxymunduserone 40V, Negative-QTOF | splash10-000b-2922000000-2941848f4efb71385149 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12alpha-Hydroxymunduserone 10V, Negative-QTOF | splash10-0a4i-0009000000-f52033267e0ba5a1ec2d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12alpha-Hydroxymunduserone 20V, Negative-QTOF | splash10-0a4i-0239000000-e98f8ce7a9793417e451 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12alpha-Hydroxymunduserone 40V, Negative-QTOF | splash10-052r-1953000000-e6f34babec2a244dc4d7 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12alpha-Hydroxymunduserone 10V, Positive-QTOF | splash10-0a4i-0009000000-0bfcdd2d492174763262 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12alpha-Hydroxymunduserone 20V, Positive-QTOF | splash10-0a4i-0339000000-aedd56d9baf1ddaad706 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12alpha-Hydroxymunduserone 40V, Positive-QTOF | splash10-0uki-0952000000-7dc313ec1069ea114325 | 2021-09-24 | Wishart Lab | View Spectrum |
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