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 21:45:54 UTC |
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Update Date | 2022-03-07 02:54:59 UTC |
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HMDB ID | HMDB0036605 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Pterosin E |
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Description | Pterosin E belongs to the class of organic compounds known as indanones. Indanones are compounds containing an indane ring bearing a ketone group. Pterosin E has been detected, but not quantified in, green vegetables and root vegetables. This could make pterosin e a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Pterosin E. |
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Structure | CC1CC2=C(C1=O)C(C)=C(CC(O)=O)C(C)=C2 InChI=1S/C14H16O3/c1-7-4-10-5-8(2)14(17)13(10)9(3)11(7)6-12(15)16/h4,8H,5-6H2,1-3H3,(H,15,16) |
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Synonyms | Value | Source |
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2,3-dihydro-2,4,6-Trimethyl-3-oxo-1H-indene-5-acetic acid, 9ci | HMDB | 2,4,6-Trimethyl-3-oxo-5-indanacetic acid, 8ci | HMDB | BH4 | HMDB | 2-(2,4,6-Trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl)acetate | Generator |
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Chemical Formula | C14H16O3 |
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Average Molecular Weight | 232.275 |
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Monoisotopic Molecular Weight | 232.109944378 |
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IUPAC Name | 2-(2,4,6-trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl)acetic acid |
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Traditional Name | (2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl)acetic acid |
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CAS Registry Number | 52528-78-6 |
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SMILES | CC1CC2=C(C1=O)C(C)=C(CC(O)=O)C(C)=C2 |
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InChI Identifier | InChI=1S/C14H16O3/c1-7-4-10-5-8(2)14(17)13(10)9(3)11(7)6-12(15)16/h4,8H,5-6H2,1-3H3,(H,15,16) |
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InChI Key | UYEZJDNVWNIIKS-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
- Ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- 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 | 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 | 160 - 162 °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 E GC-MS (Non-derivatized) - 70eV, Positive | splash10-00kr-0950000000-46d57da9c9e147da90c0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pterosin E GC-MS (1 TMS) - 70eV, Positive | splash10-000i-8950000000-2e9c67efa8f9c2b16980 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pterosin E GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pterosin E 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 E 10V, Positive-QTOF | splash10-014i-0490000000-b5f910479b8769f00b2f | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pterosin E 20V, Positive-QTOF | splash10-00li-0920000000-69173c098313bed1c6f8 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pterosin E 40V, Positive-QTOF | splash10-00di-1900000000-fcd614cd5631154a93e7 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pterosin E 10V, Negative-QTOF | splash10-001r-0490000000-40c3d74022ee3562dd43 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pterosin E 20V, Negative-QTOF | splash10-01q0-1690000000-23e4e33839e5705a9956 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pterosin E 40V, Negative-QTOF | splash10-0abc-9830000000-eb58f8df7d885db78677 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pterosin E 10V, Positive-QTOF | splash10-008i-0970000000-7142b3ff7385b9736a66 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pterosin E 20V, Positive-QTOF | splash10-00y0-0910000000-e7d049c9fa7eb09d9ec3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pterosin E 40V, Positive-QTOF | splash10-00o0-0900000000-9d5fb5e523263b4739de | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pterosin E 10V, Negative-QTOF | splash10-001i-0190000000-597a07e499d837a7587a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pterosin E 20V, Negative-QTOF | splash10-01x9-3790000000-1885e93c6934251de48d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pterosin E 40V, Negative-QTOF | splash10-00us-0910000000-46f9da962c809e700e43 | 2021-09-22 | Wishart Lab | View Spectrum |
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