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 21:50:09 UTC |
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Update Date | 2021-09-26 22:52:37 UTC |
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HMDB ID | HMDB0244693 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 8-(3,4-Dimethoxyphenyl)-7-methyl-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione |
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Description | 8-(3,4-Dimethoxyphenyl)-7-methyl-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione, also known as 1,3-dipropyl-7-methyl-8-(3,4-dimethoxystyryl)xanthine, belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. Based on a literature review very few articles have been published on 8-(3,4-Dimethoxyphenyl)-7-methyl-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). 8-(3,4-dimethoxyphenyl)-7-methyl-1,3-dipropyl-1h-purine-2,6(3h,7h)-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 8-(3,4-Dimethoxyphenyl)-7-methyl-1,3-dipropyl-1H-purine-2,6(3H,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 | CCCN1C2=C(N(C)C(=N2)C2=CC(OC)=C(OC)C=C2)C(=O)N(CCC)C1=O InChI=1S/C20H26N4O4/c1-6-10-23-18-16(19(25)24(11-7-2)20(23)26)22(3)17(21-18)13-8-9-14(27-4)15(12-13)28-5/h8-9,12H,6-7,10-11H2,1-5H3 |
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Synonyms | Value | Source |
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1,3-Dipropyl-7-methyl-8-(3,4-dimethoxystyryl)xanthine | HMDB |
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Chemical Formula | C20H26N4O4 |
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Average Molecular Weight | 386.452 |
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Monoisotopic Molecular Weight | 386.195405333 |
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IUPAC Name | 8-(3,4-dimethoxyphenyl)-7-methyl-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione |
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Traditional Name | 8-(3,4-dimethoxyphenyl)-7-methyl-1,3-dipropylpurine-2,6-dione |
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CAS Registry Number | Not Available |
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SMILES | CCCN1C2=C(N(C)C(=N2)C2=CC(OC)=C(OC)C=C2)C(=O)N(CCC)C1=O |
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InChI Identifier | InChI=1S/C20H26N4O4/c1-6-10-23-18-16(19(25)24(11-7-2)20(23)26)22(3)17(21-18)13-8-9-14(27-4)15(12-13)28-5/h8-9,12H,6-7,10-11H2,1-5H3 |
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InChI Key | FSUNYKAEJIVAHY-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Imidazopyrimidines |
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Sub Class | Purines and purine derivatives |
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Direct Parent | Xanthines |
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Alternative Parents | |
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Substituents | - 2-phenylimidazole
- Xanthine
- 6-oxopurine
- Purinone
- Dimethoxybenzene
- O-dimethoxybenzene
- Alkaloid or derivatives
- Phenoxy compound
- Anisole
- Phenol ether
- Methoxybenzene
- Alkyl aryl ether
- Pyrimidone
- Monocyclic benzene moiety
- N-substituted imidazole
- Pyrimidine
- Benzenoid
- Vinylogous amide
- Imidazole
- Azole
- Heteroaromatic compound
- Lactam
- Urea
- Ether
- Azacycle
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen 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 SectionsPredicted Kovats Retention IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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8-(3,4-Dimethoxyphenyl)-7-methyl-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione | CCCN1C2=C(N(C)C(=N2)C2=CC(OC)=C(OC)C=C2)C(=O)N(CCC)C1=O | 4117.7 | Standard polar | 33892256 | 8-(3,4-Dimethoxyphenyl)-7-methyl-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione | CCCN1C2=C(N(C)C(=N2)C2=CC(OC)=C(OC)C=C2)C(=O)N(CCC)C1=O | 2907.5 | Standard non polar | 33892256 | 8-(3,4-Dimethoxyphenyl)-7-methyl-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione | CCCN1C2=C(N(C)C(=N2)C2=CC(OC)=C(OC)C=C2)C(=O)N(CCC)C1=O | 3244.7 | Semi standard non 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 - 8-(3,4-Dimethoxyphenyl)-7-methyl-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione GC-MS (Non-derivatized) - 70eV, Positive | splash10-0pb9-0029000000-b865c82f1ca3d4b69a41 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-(3,4-Dimethoxyphenyl)-7-methyl-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | 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 - 8-(3,4-Dimethoxyphenyl)-7-methyl-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione 10V, Positive-QTOF | splash10-000i-0009000000-dc9d36891c02bcbdcf36 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-(3,4-Dimethoxyphenyl)-7-methyl-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione 20V, Positive-QTOF | splash10-000i-0009000000-58a2b58d31a090556684 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-(3,4-Dimethoxyphenyl)-7-methyl-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione 40V, Positive-QTOF | splash10-0a7v-0069000000-82734ebffe99ea5b79bf | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-(3,4-Dimethoxyphenyl)-7-methyl-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione 10V, Negative-QTOF | splash10-000i-0019000000-030136775933fc774b7d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-(3,4-Dimethoxyphenyl)-7-methyl-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione 20V, Negative-QTOF | splash10-00kr-0039000000-009ea7865420179b69cc | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-(3,4-Dimethoxyphenyl)-7-methyl-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione 40V, Negative-QTOF | splash10-00rl-1097000000-7fa9574ba2d6c8074224 | 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 | 110302 |
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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 | 123739 |
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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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