Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 02:41:19 UTC |
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Update Date | 2022-03-07 02:56:51 UTC |
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HMDB ID | HMDB0041047 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Physagulin A |
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Description | Marshmine belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety. Marshmine is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Marshmine has been detected, but not quantified in, citrus. This could make marshmine a potential biomarker for the consumption of these foods. |
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Structure | CC(C1CC(C)=C(C)C(=O)O1)C1=CC(OC(C)=O)C2(O)C3CC4OC44CC=CC(=O)C4(C)C3CCC12C InChI=1S/C30H38O7/c1-15-12-22(36-26(33)16(15)2)17(3)20-13-25(35-18(4)31)30(34)21-14-24-29(37-24)10-7-8-23(32)28(29,6)19(21)9-11-27(20,30)5/h7-8,13,17,19,21-22,24-25,34H,9-12,14H2,1-6H3 |
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Synonyms | Value | Source |
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(-)-Marshmine | HMDB | 1,5-Dihydroxy-4-(2-hydroxy-3-methyl-3-butenyl)-3-methoxy-10-methylacridone | HMDB | 15-[1-(4,5-Dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadeca-4,14-dien-13-yl acetic acid | Generator |
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Chemical Formula | C30H38O7 |
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Average Molecular Weight | 510.6185 |
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Monoisotopic Molecular Weight | 510.26175357 |
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IUPAC Name | 15-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadeca-4,14-dien-13-yl acetate |
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Traditional Name | 15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadeca-4,14-dien-13-yl acetate |
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CAS Registry Number | 146713-98-6 |
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SMILES | CC(C1CC(C)=C(C)C(=O)O1)C1=CC(OC(C)=O)C2(O)C3CC4OC44CC=CC(=O)C4(C)C3CCC12C |
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InChI Identifier | InChI=1S/C30H38O7/c1-15-12-22(36-26(33)16(15)2)17(3)20-13-25(35-18(4)31)30(34)21-14-24-29(37-24)10-7-8-23(32)28(29,6)19(21)9-11-27(20,30)5/h7-8,13,17,19,21-22,24-25,34H,9-12,14H2,1-6H3 |
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InChI Key | GPTVOZHQPZXWDW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Quinolines and derivatives |
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Sub Class | Benzoquinolines |
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Direct Parent | Acridones |
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Alternative Parents | |
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Substituents | - Acridone
- Dihydroquinolone
- 8-hydroxyquinoline
- Dihydroquinoline
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Pyridine
- Benzenoid
- Vinylogous amide
- Vinylogous acid
- Heteroaromatic compound
- Secondary alcohol
- Ether
- Azacycle
- Alcohol
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- 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 | |
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Role | |
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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 - Physagulin A GC-MS (Non-derivatized) - 70eV, Positive | splash10-0609-7453900000-51e2e279ce7d823632f4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Physagulin A GC-MS (1 TMS) - 70eV, Positive | splash10-01b9-9300770000-4c2d71c5f1070567b1f8 | 2017-10-06 | 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 - Physagulin A 10V, Positive-QTOF | splash10-03du-0000930000-fb10fbebcec870197f34 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Physagulin A 20V, Positive-QTOF | splash10-0f6y-3204900000-dcfa29855d5e7c65b564 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Physagulin A 40V, Positive-QTOF | splash10-0f6x-9004400000-c55bfa48e513d2c536ff | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Physagulin A 10V, Negative-QTOF | splash10-0aor-2000950000-ca0936776dc42ec89bfa | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Physagulin A 20V, Negative-QTOF | splash10-0aor-4100910000-0f37f03dcc7bcc961f6f | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Physagulin A 40V, Negative-QTOF | splash10-0a4i-9201300000-5144d8dc9e769ca236f0 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Physagulin A 10V, Positive-QTOF | splash10-01tc-0105940000-d5fedad445e8068745be | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Physagulin A 20V, Positive-QTOF | splash10-02ti-1209710000-2452cb92477c1f0eb54c | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Physagulin A 40V, Positive-QTOF | splash10-1159-1965110000-7bf703cc2c2cff90bd17 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Physagulin A 10V, Negative-QTOF | splash10-0a4i-1000390000-4331a71cd4ea09dcb96b | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Physagulin A 20V, Negative-QTOF | splash10-0a4i-9005730000-cf90039f5755be3f8988 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Physagulin A 40V, Negative-QTOF | splash10-0a6u-9417510000-25c5a686d7b13661ed22 | 2021-09-25 | Wishart Lab | View Spectrum |
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