Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 00:36:06 UTC |
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Update Date | 2021-09-26 22:57:22 UTC |
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HMDB ID | HMDB0247598 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 9-Hydroxyellipticine |
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Description | 9-Hydroxyellipticine, also known as 9-OH-e or 9HE, belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. Based on a literature review a significant number of articles have been published on 9-Hydroxyellipticine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 9-hydroxyellipticine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 9-Hydroxyellipticine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CC1=C2C=CN=CC2=C(C)C2=C1NC1=C2C=C(O)C=C1 InChI=1S/C17H14N2O/c1-9-14-8-18-6-5-12(14)10(2)17-16(9)13-7-11(20)3-4-15(13)19-17/h3-8,19-20H,1-2H3 |
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Synonyms | Value | Source |
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5,11-Dimethyl-6H-pyrido[4,3-b]carbazol-9-ol | ChEBI | 9-Hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazole | ChEBI | 9-OH-e | ChEBI | 9HE | ChEBI | 9-Hydroxyellipticine, radical ion (1+) | HMDB | 9-Hydroxyellipticine monohydrochloride | HMDB |
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Chemical Formula | C17H14N2O |
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Average Molecular Weight | 262.312 |
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Monoisotopic Molecular Weight | 262.110613079 |
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IUPAC Name | 5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-ol |
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Traditional Name | 9-hydroxyellipticine |
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CAS Registry Number | Not Available |
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SMILES | CC1=C2C=CN=CC2=C(C)C2=C1NC1=C2C=C(O)C=C1 |
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InChI Identifier | InChI=1S/C17H14N2O/c1-9-14-8-18-6-5-12(14)10(2)17-16(9)13-7-11(20)3-4-15(13)19-17/h3-8,19-20H,1-2H3 |
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InChI Key | QZTWUDDGLIDXSE-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Indoles and derivatives |
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Sub Class | Carbazoles |
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Direct Parent | Carbazoles |
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Alternative Parents | |
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Substituents | - Carbazole
- Isoquinoline
- Hydroxyindole
- Indole
- 1-hydroxy-2-unsubstituted benzenoid
- Pyridine
- Benzenoid
- Pyrrole
- Heteroaromatic compound
- Azacycle
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- 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 | 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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9-Hydroxyellipticine,2TMS,isomer #1 | CC1=C2C=NC=CC2=C(C)C2=C1C1=CC(O[Si](C)(C)C)=CC=C1N2[Si](C)(C)C | 3158.4 | Semi standard non polar | 33892256 | 9-Hydroxyellipticine,2TMS,isomer #1 | CC1=C2C=NC=CC2=C(C)C2=C1C1=CC(O[Si](C)(C)C)=CC=C1N2[Si](C)(C)C | 2673.7 | Standard non polar | 33892256 | 9-Hydroxyellipticine,2TMS,isomer #1 | CC1=C2C=NC=CC2=C(C)C2=C1C1=CC(O[Si](C)(C)C)=CC=C1N2[Si](C)(C)C | 2914.8 | Standard polar | 33892256 | 9-Hydroxyellipticine,2TBDMS,isomer #1 | CC1=C2C=NC=CC2=C(C)C2=C1C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N2[Si](C)(C)C(C)(C)C | 3521.6 | Semi standard non polar | 33892256 | 9-Hydroxyellipticine,2TBDMS,isomer #1 | CC1=C2C=NC=CC2=C(C)C2=C1C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N2[Si](C)(C)C(C)(C)C | 3057.7 | Standard non polar | 33892256 | 9-Hydroxyellipticine,2TBDMS,isomer #1 | CC1=C2C=NC=CC2=C(C)C2=C1C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N2[Si](C)(C)C(C)(C)C | 3134.3 | Standard 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 - 9-Hydroxyellipticine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0ila-0290000000-137436beb875812d4d26 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 9-Hydroxyellipticine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 9-Hydroxyellipticine GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 9-Hydroxyellipticine GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 9-Hydroxyellipticine GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 9-Hydroxyellipticine GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | 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 - 9-Hydroxyellipticine 10V, Positive-QTOF | splash10-03di-0090000000-e8a3fa9b5502c4fbee8b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Hydroxyellipticine 20V, Positive-QTOF | splash10-03di-0090000000-e8a3fa9b5502c4fbee8b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Hydroxyellipticine 40V, Positive-QTOF | splash10-01ot-0190000000-c0fd0fbb49264aa8c53c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Hydroxyellipticine 10V, Negative-QTOF | splash10-03di-0090000000-73cec9912228d6fe472d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Hydroxyellipticine 20V, Negative-QTOF | splash10-03di-0090000000-73cec9912228d6fe472d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Hydroxyellipticine 40V, Negative-QTOF | splash10-0rna-0190000000-b2f5f427af2e640493b4 | 2021-10-12 | Wishart Lab | View Spectrum |
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