Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 23:26:40 UTC |
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Update Date | 2022-03-07 02:55:39 UTC |
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HMDB ID | HMDB0038161 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Pterosin J |
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Description | Pterosin J belongs to the class of organic compounds known as indanones. Indanones are compounds containing an indane ring bearing a ketone group. Pterosin J has been detected, but not quantified in, green vegetables and root vegetables. This could make pterosin J a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Pterosin J. |
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Structure | CC1C(O)C2=C(C1=O)C(C)=C(CCCl)C(C)=C2 InChI=1S/C14H17ClO2/c1-7-6-11-12(8(2)10(7)4-5-15)14(17)9(3)13(11)16/h6,9,13,16H,4-5H2,1-3H3 |
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Synonyms | Value | Source |
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6-(2-Chloroethyl)-2,3-dihydro-3-hydroxy-2,5,7-trimethyl-1H-inden-1-one | HMDB | 6-(2-Chloroethyl)-3-hydroxy-2,5,7-trimethyl-1-indanone | HMDB |
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Chemical Formula | C14H17ClO2 |
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Average Molecular Weight | 252.737 |
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Monoisotopic Molecular Weight | 252.091707495 |
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IUPAC Name | 6-(2-chloroethyl)-3-hydroxy-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one |
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Traditional Name | 6-(2-chloroethyl)-3-hydroxy-2,5,7-trimethyl-2,3-dihydroinden-1-one |
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CAS Registry Number | 41411-02-3 |
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SMILES | CC1C(O)C2=C(C1=O)C(C)=C(CCCl)C(C)=C2 |
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InChI Identifier | InChI=1S/C14H17ClO2/c1-7-6-11-12(8(2)10(7)4-5-15)14(17)9(3)13(11)16/h6,9,13,16H,4-5H2,1-3H3 |
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InChI Key | QKHXGZXWZRQICQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as indanones. Indanones are compounds containing an indane ring bearing a ketone group. |
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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 | Indanones |
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Alternative Parents | |
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Substituents | - Indanone
- Aryl alkyl ketone
- Aryl ketone
- Secondary alcohol
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organochloride
- Organohalogen compound
- Alkyl halide
- Alkyl chloride
- Alcohol
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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 | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 136 - 137 °C | 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 IndicesUnderivatizedDerivatized |
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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 - Pterosin J GC-MS (Non-derivatized) - 70eV, Positive | splash10-00kb-2970000000-33a1259d5f9885d6bab7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pterosin J GC-MS (1 TMS) - 70eV, Positive | splash10-05g0-6292000000-48d5a33815e8763b0699 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pterosin J 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 - Pterosin J 10V, Positive-QTOF | splash10-0f79-0290000000-8bd67010ae8a16996cdd | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pterosin J 20V, Positive-QTOF | splash10-0fri-0590000000-fd07464cf9f19fdee872 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pterosin J 40V, Positive-QTOF | splash10-00di-1910000000-6990ec5d57ee1ec1d6cf | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pterosin J 10V, Negative-QTOF | splash10-0udi-0090000000-209a6cb7631374263292 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pterosin J 20V, Negative-QTOF | splash10-0uxr-0190000000-e182a0b9545cdc7dd398 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pterosin J 40V, Negative-QTOF | splash10-014u-1920000000-b19ca2ff49569462c4f3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pterosin J 10V, Positive-QTOF | splash10-0udi-0090000000-784030de89a810a65e1c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pterosin J 20V, Positive-QTOF | splash10-0udi-0390000000-98157706c715f6e1c41a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pterosin J 40V, Positive-QTOF | splash10-0400-0910000000-d58af11f53c36aa1ac90 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pterosin J 10V, Negative-QTOF | splash10-0udi-0090000000-82ab491311da88205374 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pterosin J 20V, Negative-QTOF | splash10-001i-9020000000-39feb4f33516a41564e0 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pterosin J 40V, Negative-QTOF | splash10-015a-2930000000-eaa0bc34e701dc2a1408 | 2021-09-24 | Wishart Lab | View Spectrum |
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