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 03:07:26 UTC |
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Update Date | 2022-03-07 02:57:01 UTC |
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HMDB ID | HMDB0041436 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Citbismine E |
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Description | Citbismine E 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. Citbismine E has been detected, but not quantified in, citrus. This could make citbismine e a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Citbismine E. |
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Structure | COC1=CC2=C(C(O)=C1C1C(OC3=C1C1=C(C(O)=C3)C(=O)C3=C(N1C)C(OC)=C(O)C=C3)C(C)(C)O)C(=O)C1=C(N2C)C(OC)=C(O)C=C1 InChI=1S/C36H34N2O11/c1-36(2,45)35-26(24-21(49-35)13-19(41)23-29(24)38(4)28-15(31(23)43)9-11-18(40)34(28)48-7)25-20(46-5)12-16-22(32(25)44)30(42)14-8-10-17(39)33(47-6)27(14)37(16)3/h8-13,26,35,39-41,44-45H,1-7H3 |
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Synonyms | Not Available |
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Chemical Formula | C36H34N2O11 |
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Average Molecular Weight | 670.662 |
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Monoisotopic Molecular Weight | 670.21625994 |
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IUPAC Name | 2-[5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-1-yl]-1,6-dihydroxy-3,5-dimethoxy-10-methyl-9,10-dihydroacridin-9-one |
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Traditional Name | 2-[5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-11-methyl-6-oxo-1H,2H-furo[2,3-c]acridin-1-yl]-1,6-dihydroxy-3,5-dimethoxy-10-methylacridin-9-one |
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CAS Registry Number | 173429-82-8 |
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SMILES | COC1=CC2=C(C(O)=C1C1C(OC3=C1C1=C(C(O)=C3)C(=O)C3=C(N1C)C(OC)=C(O)C=C3)C(C)(C)O)C(=O)C1=C(N2C)C(OC)=C(O)C=C1 |
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InChI Identifier | InChI=1S/C36H34N2O11/c1-36(2,45)35-26(24-21(49-35)13-19(41)23-29(24)38(4)28-15(31(23)43)9-11-18(40)34(28)48-7)25-20(46-5)12-16-22(32(25)44)30(42)14-8-10-17(39)33(47-6)27(14)37(16)3/h8-13,26,35,39-41,44-45H,1-7H3 |
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InChI Key | CWDCMHOLSPPPAS-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
- Anisole
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Pyridine
- Benzenoid
- Heteroaromatic compound
- Tertiary alcohol
- Vinylogous amide
- Vinylogous acid
- Ether
- Oxacycle
- Azacycle
- Organonitrogen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- Alcohol
- 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 | 0.1 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 IndicesUnderivatized |
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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 - Citbismine E GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4l-3000019000-c4636b461d167531c52f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_2_7) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_2_8) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_2_9) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_2_10) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_3_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_3_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_3_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_3_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_3_5) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_3_6) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_3_7) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_3_8) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_3_9) - 70eV, Positive | Not Available | 2021-10-18 | 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 - Citbismine E 10V, Positive-QTOF | splash10-0fk9-0000009000-931498aae16a66bbb460 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citbismine E 20V, Positive-QTOF | splash10-0fki-0002009000-de442649724f0cc0711e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citbismine E 40V, Positive-QTOF | splash10-01u0-0032091000-9faff6797c41ead357d2 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citbismine E 10V, Negative-QTOF | splash10-014i-0000009000-130868010b919f29c9f0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citbismine E 20V, Negative-QTOF | splash10-0udi-0013009000-d3e64137725e56303f5e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citbismine E 40V, Negative-QTOF | splash10-0umi-0019032000-45186c5cb8f4490440b6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citbismine E 10V, Negative-QTOF | splash10-014i-0000009000-57238830170a072c11d9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citbismine E 20V, Negative-QTOF | splash10-0gb9-0000019000-09563c520b884dbb9df7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citbismine E 40V, Negative-QTOF | splash10-0002-0000091000-1c76dca2fbac4ec2df9f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citbismine E 10V, Positive-QTOF | splash10-00di-0000009000-ed40e6efc0f814af9aa5 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citbismine E 20V, Positive-QTOF | splash10-00di-0001019000-be4b359531da8d6b2c65 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citbismine E 40V, Positive-QTOF | splash10-0a4i-9010066000-994916c866cd2ddadfd5 | 2021-09-23 | Wishart Lab | View Spectrum |
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