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 10:33:29 UTC |
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Update Date | 2021-09-26 23:05:19 UTC |
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HMDB ID | HMDB0252628 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Ganetespib |
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Description | Ganetespib belongs to the class of organic compounds known as aryl 1,2,4-triazolones. These are aromatic heterocyclic compounds containing a 1,2,4-triazolone moiety that is substituted at the 5-position with an aryl group. Based on a literature review a significant number of articles have been published on Ganetespib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ganetespib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ganetespib 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 | CC(C)C1=CC(C2=NN=C(O)N2C2=CC=C3N(C)C=CC3=C2)=C(O)C=C1O InChI=1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27) |
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Synonyms | Value | Source |
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STA-9090ganetespib | ChEMBL |
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Chemical Formula | C20H20N4O3 |
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Average Molecular Weight | 364.3978 |
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Monoisotopic Molecular Weight | 364.153540526 |
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IUPAC Name | 4-[5-hydroxy-4-(1-methyl-1H-indol-5-yl)-4H-1,2,4-triazol-3-yl]-6-(propan-2-yl)benzene-1,3-diol |
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Traditional Name | 4-[5-hydroxy-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-isopropylbenzene-1,3-diol |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C1=CC(C2=NN=C(O)N2C2=CC=C3N(C)C=CC3=C2)=C(O)C=C1O |
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InChI Identifier | InChI=1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27) |
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InChI Key | RVAQIUULWULRNW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aryl 1,2,4-triazolones. These are aromatic heterocyclic compounds containing a 1,2,4-triazolone moiety that is substituted at the 5-position with an aryl group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azoles |
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Sub Class | Triazoles |
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Direct Parent | Aryl 1,2,4-triazolones |
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Alternative Parents | |
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Substituents | - Aryl 1,2,4-triazol-3-one
- Phenyltriazole
- Phenyl-1,2,4-triazole
- N-alkylindole
- Phenylpropane
- Cumene
- Indole
- Indole or derivatives
- Resorcinol
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Substituted pyrrole
- N-methylpyrrole
- Monocyclic benzene moiety
- Heteroaromatic compound
- Pyrrole
- Azacycle
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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 | 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 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 - Ganetespib GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-0509000000-234d4e331670118a05eb | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ganetespib GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ganetespib GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ganetespib GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ganetespib GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ganetespib GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ganetespib GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ganetespib GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ganetespib GC-MS (TMS_3_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ganetespib GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ganetespib GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ganetespib GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ganetespib GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ganetespib GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ganetespib GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ganetespib GC-MS (TBDMS_3_1) - 70eV, Positive | Not Available | 2021-11-04 | 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 - Ganetespib 10V, Positive-QTOF | splash10-014i-0009000000-a81011ddc59472c05fca | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganetespib 20V, Positive-QTOF | splash10-00ri-0009000000-0fe61e38f4632643866a | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganetespib 40V, Positive-QTOF | splash10-03fu-6869000000-865531f6a4635625aad7 | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganetespib 10V, Negative-QTOF | splash10-0ik9-0009000000-01ad35e03ba4e5204889 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganetespib 20V, Negative-QTOF | splash10-08fs-0109000000-634de58ae8c34c05c3bc | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganetespib 40V, Negative-QTOF | splash10-0abl-3895000000-5649a13ce109f8664963 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganetespib 10V, Positive-QTOF | splash10-014i-0009000000-88da5b67048314a8e38e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganetespib 20V, Positive-QTOF | splash10-014i-0009000000-c5afa0caabc2951f4df4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganetespib 40V, Positive-QTOF | splash10-01ow-0389000000-b2652ac341e3a75082ad | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganetespib 10V, Negative-QTOF | splash10-03di-0009000000-11e8596e17a10a813f60 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganetespib 20V, Negative-QTOF | splash10-03di-2009000000-c78e496e3cb3ccdb3bd4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganetespib 40V, Negative-QTOF | splash10-054x-0495000000-7a47653e11d416b61459 | 2021-10-12 | Wishart Lab | View Spectrum |
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