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 17:04:42 UTC |
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Update Date | 2021-09-26 23:12:19 UTC |
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HMDB ID | HMDB0256560 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Pindone |
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Description | 2-(2,2-dimethylpropanoyl)-2,3-dihydro-1H-indene-1,3-dione belongs to the class of organic compounds known as indanediones. Indanediones are compounds containing an indane ring bearing two ketone groups. Based on a literature review very few articles have been published on 2-(2,2-dimethylpropanoyl)-2,3-dihydro-1H-indene-1,3-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pindone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pindone 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)(C)C(=O)C1C(=O)C2=CC=CC=C2C1=O InChI=1S/C14H14O3/c1-14(2,3)13(17)10-11(15)8-6-4-5-7-9(8)12(10)16/h4-7,10H,1-3H3 |
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Synonyms | Value | Source |
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Pindone | MeSH | Pindone, sodium salt | MeSH | Pivaloylindan-1,3-dione | MeSH |
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Chemical Formula | C14H14O3 |
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Average Molecular Weight | 230.263 |
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Monoisotopic Molecular Weight | 230.094294311 |
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IUPAC Name | 2-(2,2-dimethylpropanoyl)-2,3-dihydro-1H-indene-1,3-dione |
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Traditional Name | pindone |
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CAS Registry Number | Not Available |
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SMILES | CC(C)(C)C(=O)C1C(=O)C2=CC=CC=C2C1=O |
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InChI Identifier | InChI=1S/C14H14O3/c1-14(2,3)13(17)10-11(15)8-6-4-5-7-9(8)12(10)16/h4-7,10H,1-3H3 |
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InChI Key | RZKYEQDPDZUERB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as indanediones. Indanediones are compounds containing an indane ring bearing two ketone groups. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Indanes |
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Sub Class | Indanones |
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Direct Parent | Indanediones |
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Alternative Parents | |
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Substituents | - Indanedione
- Aryl alkyl ketone
- Aryl ketone
- 1,3-diketone
- 1,3-dicarbonyl compound
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic compounds |
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External Descriptors | |
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Ontology |
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Not Available | 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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Pindone,1TMS,isomer #1 | CC(C)(C)C(O[Si](C)(C)C)=C1C(=O)C2=CC=CC=C2C1=O | 1926.4 | Semi standard non polar | 33892256 | Pindone,1TMS,isomer #1 | CC(C)(C)C(O[Si](C)(C)C)=C1C(=O)C2=CC=CC=C2C1=O | 1898.1 | Standard non polar | 33892256 | Pindone,1TMS,isomer #1 | CC(C)(C)C(O[Si](C)(C)C)=C1C(=O)C2=CC=CC=C2C1=O | 2237.1 | Standard polar | 33892256 | Pindone,1TBDMS,isomer #1 | CC(C)(C)C(O[Si](C)(C)C(C)(C)C)=C1C(=O)C2=CC=CC=C2C1=O | 2207.1 | Semi standard non polar | 33892256 | Pindone,1TBDMS,isomer #1 | CC(C)(C)C(O[Si](C)(C)C(C)(C)C)=C1C(=O)C2=CC=CC=C2C1=O | 2108.5 | Standard non polar | 33892256 | Pindone,1TBDMS,isomer #1 | CC(C)(C)C(O[Si](C)(C)C(C)(C)C)=C1C(=O)C2=CC=CC=C2C1=O | 2363.3 | 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 - Pindone GC-MS (Non-derivatized) - 70eV, Positive | splash10-05fr-9600000000-bb287a61a33633856909 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pindone 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 - Pindone 10V, Positive-QTOF | splash10-001i-0190000000-d6c01b8a728dcb2fc1bf | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pindone 20V, Positive-QTOF | splash10-001i-0690000000-c2e00b5dcb2b2401898c | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pindone 40V, Positive-QTOF | splash10-0pi0-6920000000-1d4a79895e6956954bb1 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pindone 10V, Negative-QTOF | splash10-004i-0090000000-0575422940cd2d53be06 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pindone 20V, Negative-QTOF | splash10-004i-0190000000-1f5354eb556ebec32927 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pindone 40V, Negative-QTOF | splash10-03mi-0950000000-9de2794c2ad201751278 | 2016-08-03 | Wishart Lab | View Spectrum |
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