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 12:15:35 UTC |
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Update Date | 2021-09-26 23:06:51 UTC |
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HMDB ID | HMDB0253558 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 5-((p-Hydroxybenzylidene)amino)-3-methylisothiazolo(5,4-d)pyrimidine-4,6(5H,7H)-dione |
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Description | 5-((p-Hydroxybenzylidene)amino)-3-methylisothiazolo(5,4-d)pyrimidine-4,6(5H,7H)-dione belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review very few articles have been published on 5-((p-Hydroxybenzylidene)amino)-3-methylisothiazolo(5,4-d)pyrimidine-4,6(5H,7H)-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-((p-hydroxybenzylidene)amino)-3-methylisothiazolo(5,4-d)pyrimidine-4,6(5h,7h)-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-((p-Hydroxybenzylidene)amino)-3-methylisothiazolo(5,4-d)pyrimidine-4,6(5H,7H)-dione 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=NSC2=C1C(=O)N(N=CC1=CC=C(O)C=C1)C(=O)N2 InChI=1S/C13H10N4O3S/c1-7-10-11(21-16-7)15-13(20)17(12(10)19)14-6-8-2-4-9(18)5-3-8/h2-6,18H,1H3,(H,15,20) |
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Synonyms | Not Available |
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Chemical Formula | C13H10N4O3S |
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Average Molecular Weight | 302.31 |
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Monoisotopic Molecular Weight | 302.047361372 |
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IUPAC Name | 5-{[(4-hydroxyphenyl)methylidene]amino}-3-methyl-4H,5H,6H,7H-[1,2]thiazolo[5,4-d]pyrimidine-4,6-dione |
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Traditional Name | 5-{[(4-hydroxyphenyl)methylidene]amino}-3-methyl-7H-[1,2]thiazolo[5,4-d]pyrimidine-4,6-dione |
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CAS Registry Number | Not Available |
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SMILES | CC1=NSC2=C1C(=O)N(N=CC1=CC=C(O)C=C1)C(=O)N2 |
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InChI Identifier | InChI=1S/C13H10N4O3S/c1-7-10-11(21-16-7)15-13(20)17(12(10)19)14-6-8-2-4-9(18)5-3-8/h2-6,18H,1H3,(H,15,20) |
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InChI Key | ALZDMJPUQGYCAX-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Diazines |
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Sub Class | Pyrimidines and pyrimidine derivatives |
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Direct Parent | Pyrimidones |
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Alternative Parents | |
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Substituents | - 1-hydroxy-2-unsubstituted benzenoid
- Pyrimidone
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Heteroaromatic compound
- Vinylogous amide
- Thiazole
- Azole
- Lactam
- Azacycle
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen 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 | | 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]+ | 162.604 | 30932474 | DeepCCS | [M-H]- | 160.246 | 30932474 | DeepCCS | [M-2H]- | 193.228 | 30932474 | DeepCCS | [M+Na]+ | 168.697 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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5-((p-Hydroxybenzylidene)amino)-3-methylisothiazolo(5,4-d)pyrimidine-4,6(5H,7H)-dione,2TMS,isomer #1 | CC1=NSC2=C1C(=O)N(N=CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N2[Si](C)(C)C | 3052.4 | Semi standard non polar | 33892256 | 5-((p-Hydroxybenzylidene)amino)-3-methylisothiazolo(5,4-d)pyrimidine-4,6(5H,7H)-dione,2TMS,isomer #1 | CC1=NSC2=C1C(=O)N(N=CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N2[Si](C)(C)C | 3146.6 | Standard non polar | 33892256 | 5-((p-Hydroxybenzylidene)amino)-3-methylisothiazolo(5,4-d)pyrimidine-4,6(5H,7H)-dione,2TMS,isomer #1 | CC1=NSC2=C1C(=O)N(N=CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N2[Si](C)(C)C | 3886.4 | Standard polar | 33892256 | 5-((p-Hydroxybenzylidene)amino)-3-methylisothiazolo(5,4-d)pyrimidine-4,6(5H,7H)-dione,2TBDMS,isomer #1 | CC1=NSC2=C1C(=O)N(N=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N2[Si](C)(C)C(C)(C)C | 3370.2 | Semi standard non polar | 33892256 | 5-((p-Hydroxybenzylidene)amino)-3-methylisothiazolo(5,4-d)pyrimidine-4,6(5H,7H)-dione,2TBDMS,isomer #1 | CC1=NSC2=C1C(=O)N(N=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N2[Si](C)(C)C(C)(C)C | 3525.4 | Standard non polar | 33892256 | 5-((p-Hydroxybenzylidene)amino)-3-methylisothiazolo(5,4-d)pyrimidine-4,6(5H,7H)-dione,2TBDMS,isomer #1 | CC1=NSC2=C1C(=O)N(N=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N2[Si](C)(C)C(C)(C)C | 3895.2 | 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-((p-Hydroxybenzylidene)amino)-3-methylisothiazolo(5,4-d)pyrimidine-4,6(5H,7H)-dione GC-MS (Non-derivatized) - 70eV, Positive | splash10-05fu-0930000000-3dc9497d44ae4480d40b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-((p-Hydroxybenzylidene)amino)-3-methylisothiazolo(5,4-d)pyrimidine-4,6(5H,7H)-dione GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-((p-Hydroxybenzylidene)amino)-3-methylisothiazolo(5,4-d)pyrimidine-4,6(5H,7H)-dione GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-((p-Hydroxybenzylidene)amino)-3-methylisothiazolo(5,4-d)pyrimidine-4,6(5H,7H)-dione GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-((p-Hydroxybenzylidene)amino)-3-methylisothiazolo(5,4-d)pyrimidine-4,6(5H,7H)-dione GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-((p-Hydroxybenzylidene)amino)-3-methylisothiazolo(5,4-d)pyrimidine-4,6(5H,7H)-dione 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 - 5-((p-Hydroxybenzylidene)amino)-3-methylisothiazolo(5,4-d)pyrimidine-4,6(5H,7H)-dione 10V, Positive-QTOF | splash10-0udi-0009000000-c7b0b1083b0dcf67e620 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-((p-Hydroxybenzylidene)amino)-3-methylisothiazolo(5,4-d)pyrimidine-4,6(5H,7H)-dione 20V, Positive-QTOF | splash10-0udi-0916000000-daceab213bf13ebef8d6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-((p-Hydroxybenzylidene)amino)-3-methylisothiazolo(5,4-d)pyrimidine-4,6(5H,7H)-dione 40V, Positive-QTOF | splash10-00kf-3900000000-ec9245564ff8c6a4294c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-((p-Hydroxybenzylidene)amino)-3-methylisothiazolo(5,4-d)pyrimidine-4,6(5H,7H)-dione 10V, Negative-QTOF | splash10-0udi-0109000000-50c66742865eb1bcba96 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-((p-Hydroxybenzylidene)amino)-3-methylisothiazolo(5,4-d)pyrimidine-4,6(5H,7H)-dione 20V, Negative-QTOF | splash10-001i-0900000000-49acaff5ccdca0ee5bd5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-((p-Hydroxybenzylidene)amino)-3-methylisothiazolo(5,4-d)pyrimidine-4,6(5H,7H)-dione 40V, Negative-QTOF | splash10-00r6-9610000000-b3da7ff610e028e24273 | 2021-10-12 | 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 | 62927030 |
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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 | 137203016 |
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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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