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 17:29:42 UTC |
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Update Date | 2022-03-07 02:52:07 UTC |
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HMDB ID | HMDB0029329 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Gravacridonolchlorine |
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Description | Gravacridonolchlorine 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. Based on a literature review very few articles have been published on Gravacridonolchlorine. |
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Structure | CN1C2=C(C=CC=C2)C(=O)C2=C1C1=C(OC(C1)C(Cl)(CO)CO)C=C2O InChI=1S/C19H18ClNO5/c1-21-12-5-3-2-4-10(12)18(25)16-13(24)7-14-11(17(16)21)6-15(26-14)19(20,8-22)9-23/h2-5,7,15,22-24H,6,8-9H2,1H3 |
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Synonyms | Value | Source |
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2-[1-Chloro-2-hydroxy-1-(hydroxymethyl)ethyl]-1,11-dihydro-5-hydroxy-11-methylfuro[2,3-c]acridin-6(2H)-one | HMDB |
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Chemical Formula | C19H18ClNO5 |
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Average Molecular Weight | 375.803 |
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Monoisotopic Molecular Weight | 375.087350398 |
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IUPAC Name | 2-(2-chloro-1,3-dihydroxypropan-2-yl)-5-hydroxy-11-methyl-1H,2H,6H,11H-furo[2,3-c]acridin-6-one |
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Traditional Name | 2-(2-chloro-1,3-dihydroxypropan-2-yl)-5-hydroxy-11-methyl-1H,2H-furo[2,3-c]acridin-6-one |
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CAS Registry Number | 38494-85-8 |
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SMILES | CN1C2=C(C=CC=C2)C(=O)C2=C1C1=C(OC(C1)C(Cl)(CO)CO)C=C2O |
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InChI Identifier | InChI=1S/C19H18ClNO5/c1-21-12-5-3-2-4-10(12)18(25)16-13(24)7-14-11(17(16)21)6-15(26-14)19(20,8-22)9-23/h2-5,7,15,22-24H,6,8-9H2,1H3 |
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InChI Key | OYGSTYGNRLPAMK-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
- Vinylogous amide
- Vinylogous acid
- Chlorohydrin
- Halohydrin
- Ether
- Oxacycle
- Azacycle
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic nitrogen compound
- Organopnictogen compound
- Alkyl halide
- Alkyl chloride
- Organooxygen compound
- Primary alcohol
- 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 | Not Available |
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Role | Not Available |
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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 | 223 - 227 °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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Gravacridonolchlorine,1TMS,isomer #1 | CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(Cl)(CO)CO[Si](C)(C)C)CC3=C21 | 3401.9 | Semi standard non polar | 33892256 | Gravacridonolchlorine,1TMS,isomer #2 | CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(Cl)(CO)CO)CC3=C21 | 3401.2 | Semi standard non polar | 33892256 | Gravacridonolchlorine,2TMS,isomer #1 | CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(Cl)(CO)CO[Si](C)(C)C)CC3=C21 | 3419.7 | Semi standard non polar | 33892256 | Gravacridonolchlorine,2TMS,isomer #2 | CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(Cl)(CO[Si](C)(C)C)CO[Si](C)(C)C)CC3=C21 | 3393.5 | Semi standard non polar | 33892256 | Gravacridonolchlorine,3TMS,isomer #1 | CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C(Cl)(CO[Si](C)(C)C)CO[Si](C)(C)C)CC3=C21 | 3416.9 | Semi standard non polar | 33892256 | Gravacridonolchlorine,1TBDMS,isomer #1 | CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(Cl)(CO)CO[Si](C)(C)C(C)(C)C)CC3=C21 | 3637.2 | Semi standard non polar | 33892256 | Gravacridonolchlorine,1TBDMS,isomer #2 | CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C(Cl)(CO)CO)CC3=C21 | 3621.1 | Semi standard non polar | 33892256 | Gravacridonolchlorine,2TBDMS,isomer #1 | CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C(Cl)(CO)CO[Si](C)(C)C(C)(C)C)CC3=C21 | 3846.9 | Semi standard non polar | 33892256 | Gravacridonolchlorine,2TBDMS,isomer #2 | CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C(Cl)(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)CC3=C21 | 3869.9 | Semi standard non polar | 33892256 | Gravacridonolchlorine,3TBDMS,isomer #1 | CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C(Cl)(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)CC3=C21 | 4062.3 | 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 - Gravacridonolchlorine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0540-4439000000-79a6b2892dbf3667f4d2 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Gravacridonolchlorine GC-MS (3 TMS) - 70eV, Positive | splash10-056r-5512090000-1c669f355ce6cc629636 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Gravacridonolchlorine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Gravacridonolchlorine 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 - Gravacridonolchlorine 10V, Positive-QTOF | splash10-0zfr-0195000000-9ae932d1a0a5bc6a346e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gravacridonolchlorine 20V, Positive-QTOF | splash10-0udi-0095000000-f6cb15d540c546b22007 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gravacridonolchlorine 40V, Positive-QTOF | splash10-0f79-1090000000-f2ebbf57cd1f912dde60 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gravacridonolchlorine 10V, Negative-QTOF | splash10-00di-0009000000-ed6f2db37eb85851f2c3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gravacridonolchlorine 20V, Negative-QTOF | splash10-074r-0039000000-49bdfbe0949a004fbbe0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gravacridonolchlorine 40V, Negative-QTOF | splash10-05g0-2190000000-e3b885cfd59a85d4e083 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gravacridonolchlorine 10V, Positive-QTOF | splash10-004i-0009000000-ead9e04131dbf081ea90 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gravacridonolchlorine 20V, Positive-QTOF | splash10-004i-0009000000-ad0d927e3587a423fb3b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gravacridonolchlorine 40V, Positive-QTOF | splash10-0fr6-0092000000-43a08ea1844bc0ef992c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gravacridonolchlorine 10V, Negative-QTOF | splash10-00di-0009000000-226cf32e205c16c36f03 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gravacridonolchlorine 20V, Negative-QTOF | splash10-0300-1089000000-f29de58c753f235e1588 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gravacridonolchlorine 40V, Negative-QTOF | splash10-0udr-0090000000-fe23e7327b692bdf444e | 2021-09-23 | Wishart Lab | View Spectrum |
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