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 02:15:26 UTC |
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Update Date | 2022-03-07 02:56:41 UTC |
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HMDB ID | HMDB0040683 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Grandisine III |
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Description | Grandisine III 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. Grandisine III has been detected, but not quantified in, citrus. This could make grandisine III a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Grandisine III. |
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Structure | COC1=C(O)C=CC2=C1N(C)C1=C(C(O)=CC(O)=C1)C2=O InChI=1S/C15H13NO5/c1-16-9-5-7(17)6-11(19)12(9)14(20)8-3-4-10(18)15(21-2)13(8)16/h3-6,17-19H,1-2H3 |
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Synonyms | Value | Source |
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1,3,6-Trihydroxy-5-methoxy-10-methylacridine | HMDB |
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Chemical Formula | C15H13NO5 |
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Average Molecular Weight | 287.2674 |
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Monoisotopic Molecular Weight | 287.079372531 |
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IUPAC Name | 1,3,6-trihydroxy-5-methoxy-10-methyl-9,10-dihydroacridin-9-one |
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Traditional Name | 1,3,6-trihydroxy-5-methoxy-10-methylacridin-9-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(O)C=CC2=C1N(C)C1=C(C(O)=CC(O)=C1)C2=O |
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InChI Identifier | InChI=1S/C15H13NO5/c1-16-9-5-7(17)6-11(19)12(9)14(20)8-3-4-10(18)15(21-2)13(8)16/h3-6,17-19H,1-2H3 |
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InChI Key | QNXGBYOUHGRJCI-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
- Dihydroquinoline
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Pyridine
- Benzenoid
- Vinylogous amide
- Vinylogous acid
- Heteroaromatic compound
- Polyol
- Ether
- Azacycle
- Organic oxygen compound
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen 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 | Not Available |
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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Grandisine III,1TMS,isomer #1 | COC1=C(O[Si](C)(C)C)C=CC2=C1N(C)C1=CC(O)=CC(O)=C1C2=O | 2971.2 | Semi standard non polar | 33892256 | Grandisine III,1TMS,isomer #2 | COC1=C(O)C=CC2=C1N(C)C1=CC(O)=CC(O[Si](C)(C)C)=C1C2=O | 2982.0 | Semi standard non polar | 33892256 | Grandisine III,1TMS,isomer #3 | COC1=C(O)C=CC2=C1N(C)C1=CC(O[Si](C)(C)C)=CC(O)=C1C2=O | 3013.7 | Semi standard non polar | 33892256 | Grandisine III,2TMS,isomer #1 | COC1=C(O[Si](C)(C)C)C=CC2=C1N(C)C1=CC(O)=CC(O[Si](C)(C)C)=C1C2=O | 2834.3 | Semi standard non polar | 33892256 | Grandisine III,2TMS,isomer #2 | COC1=C(O[Si](C)(C)C)C=CC2=C1N(C)C1=CC(O[Si](C)(C)C)=CC(O)=C1C2=O | 2887.2 | Semi standard non polar | 33892256 | Grandisine III,2TMS,isomer #3 | COC1=C(O)C=CC2=C1N(C)C1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C2=O | 2976.4 | Semi standard non polar | 33892256 | Grandisine III,3TMS,isomer #1 | COC1=C(O[Si](C)(C)C)C=CC2=C1N(C)C1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C2=O | 2871.0 | Semi standard non polar | 33892256 | Grandisine III,1TBDMS,isomer #1 | COC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1N(C)C1=CC(O)=CC(O)=C1C2=O | 3233.2 | Semi standard non polar | 33892256 | Grandisine III,1TBDMS,isomer #2 | COC1=C(O)C=CC2=C1N(C)C1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C2=O | 3200.3 | Semi standard non polar | 33892256 | Grandisine III,1TBDMS,isomer #3 | COC1=C(O)C=CC2=C1N(C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C2=O | 3245.0 | Semi standard non polar | 33892256 | Grandisine III,2TBDMS,isomer #1 | COC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1N(C)C1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C2=O | 3310.3 | Semi standard non polar | 33892256 | Grandisine III,2TBDMS,isomer #2 | COC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1N(C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C2=O | 3371.1 | Semi standard non polar | 33892256 | Grandisine III,2TBDMS,isomer #3 | COC1=C(O)C=CC2=C1N(C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1C2=O | 3411.3 | Semi standard non polar | 33892256 | Grandisine III,3TBDMS,isomer #1 | COC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1N(C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1C2=O | 3540.6 | Semi standard non polar | 33892256 |
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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 - Grandisine III GC-MS (Non-derivatized) - 70eV, Positive | splash10-0abl-0290000000-267d69d039a49a9a0c66 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Grandisine III GC-MS (3 TMS) - 70eV, Positive | splash10-0080-1012900000-67dc2acd4c46653b8c96 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Grandisine III 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 - Grandisine III 10V, Positive-QTOF | splash10-000i-0090000000-118145fb55879bf4c664 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Grandisine III 20V, Positive-QTOF | splash10-000i-0090000000-474b7160a5a09dd07464 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Grandisine III 40V, Positive-QTOF | splash10-024l-0190000000-4c5ccddf07f1a90e2cdc | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Grandisine III 10V, Negative-QTOF | splash10-000i-0090000000-99e9e57575174ed4c56a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Grandisine III 20V, Negative-QTOF | splash10-000i-0090000000-745b178d7bb2355c3699 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Grandisine III 40V, Negative-QTOF | splash10-01r6-1290000000-11dbcf82e2cb6d389336 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Grandisine III 10V, Positive-QTOF | splash10-000i-0090000000-653c66c5e9bde424725f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Grandisine III 20V, Positive-QTOF | splash10-000i-0090000000-653c66c5e9bde424725f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Grandisine III 40V, Positive-QTOF | splash10-01ox-0390000000-10aa798811d92f00f89c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Grandisine III 10V, Negative-QTOF | splash10-000i-0090000000-b223092e1b230e39e4b1 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Grandisine III 20V, Negative-QTOF | splash10-000i-0090000000-011c1b9c95f7b92a9e25 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Grandisine III 40V, Negative-QTOF | splash10-03kc-0090000000-c7fb12e1015a5ec2d954 | 2021-09-25 | Wishart Lab | View Spectrum |
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