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 23:52:42 UTC |
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Update Date | 2022-03-07 02:55:49 UTC |
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HMDB ID | HMDB0038554 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Gravacridonediolacetate |
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Description | Gravacridonediolacetate 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. Gravacridonediolacetate has been detected, but not quantified in, herbs and spices. This could make gravacridonediolacetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Gravacridonediolacetate. |
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Structure | CN1C2=CC=CC=C2C(=O)C2=C1C1=C(OC(C1)C(C)(O)COC(C)=O)C=C2O InChI=1S/C21H21NO6/c1-11(23)27-10-21(2,26)17-8-13-16(28-17)9-15(24)18-19(13)22(3)14-7-5-4-6-12(14)20(18)25/h4-7,9,17,24,26H,8,10H2,1-3H3 |
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Synonyms | Value | Source |
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Gravacridonediolacetic acid | Generator | 2-Hydroxy-2-{5-hydroxy-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-2-yl}propyl acetic acid | HMDB |
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Chemical Formula | C21H21NO6 |
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Average Molecular Weight | 383.3945 |
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Monoisotopic Molecular Weight | 383.136887409 |
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IUPAC Name | 2-hydroxy-2-{5-hydroxy-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-2-yl}propyl acetate |
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Traditional Name | 2-hydroxy-2-{5-hydroxy-11-methyl-6-oxo-1H,2H-furo[2,3-c]acridin-2-yl}propyl acetate |
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CAS Registry Number | 136591-55-4 |
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SMILES | CN1C2=CC=CC=C2C(=O)C2=C1C1=C(OC(C1)C(C)(O)COC(C)=O)C=C2O |
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InChI Identifier | InChI=1S/C21H21NO6/c1-11(23)27-10-21(2,26)17-8-13-16(28-17)9-15(24)18-19(13)22(3)14-7-5-4-6-12(14)20(18)25/h4-7,9,17,24,26H,8,10H2,1-3H3 |
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InChI Key | HPCOINMYMUXGLS-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
- Coumaran
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Pyridine
- Benzenoid
- Heteroaromatic compound
- Tertiary alcohol
- Vinylogous amide
- Vinylogous acid
- Carboxylic acid ester
- Carboxylic acid derivative
- Ether
- Monocarboxylic acid or derivatives
- Oxacycle
- Azacycle
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Organopnictogen compound
- Organic nitrogen compound
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Carbonyl group
- 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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 221 - 223 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 5.26 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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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Gravacridonediolacetate,1TMS,isomer #1 | CC(=O)OCC(C)(O[Si](C)(C)C)C1CC2=C(C=C(O)C3=C2N(C)C2=CC=CC=C2C3=O)O1 | 3325.5 | Semi standard non polar | 33892256 | Gravacridonediolacetate,1TMS,isomer #2 | CC(=O)OCC(C)(O)C1CC2=C(C=C(O[Si](C)(C)C)C3=C2N(C)C2=CC=CC=C2C3=O)O1 | 3345.2 | Semi standard non polar | 33892256 | Gravacridonediolacetate,2TMS,isomer #1 | CC(=O)OCC(C)(O[Si](C)(C)C)C1CC2=C(C=C(O[Si](C)(C)C)C3=C2N(C)C2=CC=CC=C2C3=O)O1 | 3322.6 | Semi standard non polar | 33892256 | Gravacridonediolacetate,1TBDMS,isomer #1 | CC(=O)OCC(C)(O[Si](C)(C)C(C)(C)C)C1CC2=C(C=C(O)C3=C2N(C)C2=CC=CC=C2C3=O)O1 | 3558.9 | Semi standard non polar | 33892256 | Gravacridonediolacetate,1TBDMS,isomer #2 | CC(=O)OCC(C)(O)C1CC2=C(C=C(O[Si](C)(C)C(C)(C)C)C3=C2N(C)C2=CC=CC=C2C3=O)O1 | 3542.8 | Semi standard non polar | 33892256 | Gravacridonediolacetate,2TBDMS,isomer #1 | CC(=O)OCC(C)(O[Si](C)(C)C(C)(C)C)C1CC2=C(C=C(O[Si](C)(C)C(C)(C)C)C3=C2N(C)C2=CC=CC=C2C3=O)O1 | 3754.6 | 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 - Gravacridonediolacetate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9225000000-459c3d8c993489c1a6d8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Gravacridonediolacetate GC-MS (2 TMS) - 70eV, Positive | splash10-0fe3-9003510000-01c6c0de7ad3f586e58d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Gravacridonediolacetate 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 - Gravacridonediolacetate 10V, Positive-QTOF | splash10-00si-0009000000-35b50e0d424d4c10714b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gravacridonediolacetate 20V, Positive-QTOF | splash10-00xr-0029000000-ec77092e2d72373bd4eb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gravacridonediolacetate 40V, Positive-QTOF | splash10-0a4v-7196000000-ee75224fcfa8b737035d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gravacridonediolacetate 10V, Negative-QTOF | splash10-053u-5019000000-da31d7b70c0def7031b7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gravacridonediolacetate 20V, Negative-QTOF | splash10-0a4i-9148000000-54d424554ff1f374399e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gravacridonediolacetate 40V, Negative-QTOF | splash10-0ab9-9140000000-6625057446ff85c65843 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gravacridonediolacetate 10V, Positive-QTOF | splash10-00di-0009000000-38119ec0e3bea2b5760d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gravacridonediolacetate 20V, Positive-QTOF | splash10-05fr-0009000000-412640beac3552e3b3b3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gravacridonediolacetate 40V, Positive-QTOF | splash10-0i03-2094000000-87200146bc97eae3f589 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gravacridonediolacetate 10V, Negative-QTOF | splash10-0006-0097000000-07db3af3a23b27425b3a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gravacridonediolacetate 20V, Negative-QTOF | splash10-0a4i-9041000000-100f9afca308188d1826 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gravacridonediolacetate 40V, Negative-QTOF | splash10-052f-9040000000-b1d9a103754ede51b8c9 | 2021-09-23 | Wishart Lab | View Spectrum |
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