Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 23:48:43 UTC |
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Update Date | 2021-09-26 22:56:06 UTC |
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HMDB ID | HMDB0246799 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 5-Hydroxy Dantrolene |
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Description | 5-Hydroxy Dantrolene belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4. Based on a literature review very few articles have been published on 5-Hydroxy Dantrolene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-hydroxy dantrolene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-Hydroxy Dantrolene 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 | OC1N(N=CC2=CC=C(O2)C2=CC=C(C=C2)[N+]([O-])=O)C(=O)NC1=O InChI=1S/C14H10N4O6/c19-12-13(20)17(14(21)16-12)15-7-10-5-6-11(24-10)8-1-3-9(4-2-8)18(22)23/h1-7,13,20H,(H,16,19,21) |
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Synonyms | Not Available |
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Chemical Formula | C14H10N4O6 |
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Average Molecular Weight | 330.256 |
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Monoisotopic Molecular Weight | 330.060034058 |
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IUPAC Name | 5-hydroxy-1-({[5-(4-nitrophenyl)furan-2-yl]methylidene}amino)imidazolidine-2,4-dione |
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Traditional Name | 5-hydroxy-1-({[5-(4-nitrophenyl)furan-2-yl]methylidene}amino)imidazolidine-2,4-dione |
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CAS Registry Number | Not Available |
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SMILES | OC1N(N=CC2=CC=C(O2)C2=CC=C(C=C2)[N+]([O-])=O)C(=O)NC1=O |
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InChI Identifier | InChI=1S/C14H10N4O6/c19-12-13(20)17(14(21)16-12)15-7-10-5-6-11(24-10)8-1-3-9(4-2-8)18(22)23/h1-7,13,20H,(H,16,19,21) |
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InChI Key | PGORTQZSSAZLCK-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azolidines |
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Sub Class | Imidazolidines |
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Direct Parent | Hydantoins |
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Alternative Parents | |
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Substituents | - Hydantoin
- Alpha-amino acid or derivatives
- Nitrobenzene
- Nitroaromatic compound
- Monocyclic benzene moiety
- Semicarbazone
- Benzenoid
- Heteroaromatic compound
- Dicarboximide
- Furan
- Semicarbazide
- Organic nitro compound
- C-nitro compound
- Carbonic acid derivative
- Oxacycle
- Alkanolamine
- Carboxylic acid derivative
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Allyl-type 1,3-dipolar organic compound
- Organic oxoazanium
- Organic oxide
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- Organic nitrogen compound
- Organic zwitterion
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 173.192 | 30932474 | DeepCCS | [M-H]- | 169.765 | 30932474 | DeepCCS | [M-2H]- | 205.442 | 30932474 | DeepCCS | [M+Na]+ | 181.735 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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5-Hydroxy Dantrolene,2TMS,isomer #1 | C[Si](C)(C)OC1C(=O)N([Si](C)(C)C)C(=O)N1N=CC1=CC=C(C2=CC=C([N+](=O)[O-])C=C2)O1 | 3314.0 | Semi standard non polar | 33892256 | 5-Hydroxy Dantrolene,2TMS,isomer #1 | C[Si](C)(C)OC1C(=O)N([Si](C)(C)C)C(=O)N1N=CC1=CC=C(C2=CC=C([N+](=O)[O-])C=C2)O1 | 3352.0 | Standard non polar | 33892256 | 5-Hydroxy Dantrolene,2TMS,isomer #1 | C[Si](C)(C)OC1C(=O)N([Si](C)(C)C)C(=O)N1N=CC1=CC=C(C2=CC=C([N+](=O)[O-])C=C2)O1 | 4512.9 | Standard polar | 33892256 | 5-Hydroxy Dantrolene,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1N=CC1=CC=C(C2=CC=C([N+](=O)[O-])C=C2)O1 | 3808.8 | Semi standard non polar | 33892256 | 5-Hydroxy Dantrolene,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1N=CC1=CC=C(C2=CC=C([N+](=O)[O-])C=C2)O1 | 3801.6 | Standard non polar | 33892256 | 5-Hydroxy Dantrolene,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1N=CC1=CC=C(C2=CC=C([N+](=O)[O-])C=C2)O1 | 4373.7 | Standard polar | 33892256 |
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Spectra |
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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 - 5-Hydroxy Dantrolene GC-MS (Non-derivatized) - 70eV, Positive | splash10-01xx-9242000000-b37e774a5fb5937e20ee | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Hydroxy Dantrolene GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Hydroxy Dantrolene GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Hydroxy Dantrolene GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Hydroxy Dantrolene GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Hydroxy Dantrolene GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 142374 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 162115 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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