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 11:37:30 UTC |
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Update Date | 2022-11-23 22:13:43 UTC |
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HMDB ID | HMDB0253268 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Hydroxyfasudil |
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Description | Hydroxyfasudil belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety. Based on a literature review very few articles have been published on Hydroxyfasudil. This compound has been identified in human blood as reported by (PMID: 31557052 ). Hydroxyfasudil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hydroxyfasudil 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 | OC1=C2C=CC=C(C2=CC=N1)S(=O)(=O)N1CCCNCC1 InChI=1S/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18) |
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Synonyms | Value | Source |
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Hydroxy-fasudil | ChEMBL | 5-(1,4-Diazepane-1-sulphonyl)isoquinolin-1-ol | Generator |
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Chemical Formula | C14H17N3O3S |
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Average Molecular Weight | 307.368 |
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Monoisotopic Molecular Weight | 307.099062115 |
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IUPAC Name | 5-(1,4-diazepane-1-sulfonyl)isoquinolin-1-ol |
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Traditional Name | hydroxyfasudil |
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CAS Registry Number | Not Available |
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SMILES | OC1=C2C=CC=C(C2=CC=N1)S(=O)(=O)N1CCCNCC1 |
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InChI Identifier | InChI=1S/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18) |
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InChI Key | ZAVGJDAFCZAWSZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Isoquinolines and derivatives |
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Sub Class | Isoquinolones and derivatives |
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Direct Parent | Isoquinolones and derivatives |
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Alternative Parents | |
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Substituents | - Isoquinolone
- 1,4-diazepane
- Diazepane
- Pyridinone
- Pyridine
- Benzenoid
- Organosulfonic acid amide
- Heteroaromatic compound
- Sulfonyl
- Organosulfonic acid or derivatives
- Organic sulfonic acid or derivatives
- Lactam
- Secondary aliphatic amine
- Azacycle
- Secondary amine
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Amine
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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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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HYDROXYFASUDIL,2TMS,isomer #1 | C[Si](C)(C)OC1=NC=CC2=C(S(=O)(=O)N3CCCN([Si](C)(C)C)CC3)C=CC=C12 | 2856.3 | Semi standard non polar | 33892256 | HYDROXYFASUDIL,2TMS,isomer #1 | C[Si](C)(C)OC1=NC=CC2=C(S(=O)(=O)N3CCCN([Si](C)(C)C)CC3)C=CC=C12 | 2852.6 | Standard non polar | 33892256 | HYDROXYFASUDIL,2TMS,isomer #1 | C[Si](C)(C)OC1=NC=CC2=C(S(=O)(=O)N3CCCN([Si](C)(C)C)CC3)C=CC=C12 | 3988.7 | Standard polar | 33892256 | HYDROXYFASUDIL,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=NC=CC2=C(S(=O)(=O)N3CCCN([Si](C)(C)C(C)(C)C)CC3)C=CC=C12 | 3353.7 | Semi standard non polar | 33892256 | HYDROXYFASUDIL,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=NC=CC2=C(S(=O)(=O)N3CCCN([Si](C)(C)C(C)(C)C)CC3)C=CC=C12 | 3373.1 | Standard non polar | 33892256 | HYDROXYFASUDIL,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=NC=CC2=C(S(=O)(=O)N3CCCN([Si](C)(C)C(C)(C)C)CC3)C=CC=C12 | 4057.2 | 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 - Hydroxyfasudil GC-MS (Non-derivatized) - 70eV, Positive | splash10-0595-9120000000-b68b19b4afd089c3db6a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hydroxyfasudil GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hydroxyfasudil GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hydroxyfasudil GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hydroxyfasudil GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hydroxyfasudil GC-MS (TBDMS_1_2) - 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 - Hydroxyfasudil 10V, Positive-QTOF | splash10-0a4i-3249000000-e37353d482e77470fbec | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxyfasudil 20V, Positive-QTOF | splash10-0a4i-3975000000-bdc3f58a03bfe37d2438 | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxyfasudil 40V, Positive-QTOF | splash10-0006-9810000000-1040c5cc3c533d01176c | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxyfasudil 10V, Negative-QTOF | splash10-0a4i-0019000000-43339432293341d7cc23 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxyfasudil 20V, Negative-QTOF | splash10-0a4i-1191000000-d9b5aadeaf9ba5bf3b6f | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxyfasudil 40V, Negative-QTOF | splash10-0a4l-4960000000-dfde8f361f9df7ba9e79 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxyfasudil 10V, Positive-QTOF | splash10-0a4i-0009000000-95e2918290149e2ac287 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxyfasudil 20V, Positive-QTOF | splash10-0a4i-0009000000-dcdf3db02303b6094c6b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxyfasudil 40V, Positive-QTOF | splash10-0002-9100000000-0d8e89311fc36cb2b8ad | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxyfasudil 10V, Negative-QTOF | splash10-0a4i-0009000000-f8fc31608e20c0075e14 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxyfasudil 20V, Negative-QTOF | splash10-0a4i-0019000000-59865d49bd76a26dc661 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxyfasudil 40V, Negative-QTOF | splash10-0udi-3359000000-49001a1927407c231290 | 2021-10-12 | Wishart Lab | View Spectrum |
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