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 21:46:00 UTC |
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Update Date | 2022-03-07 02:54:59 UTC |
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HMDB ID | HMDB0036607 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (S)-Pterosin P |
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Description | (S)-Pterosin P belongs to the class of organic compounds known as indanones. Indanones are compounds containing an indane ring bearing a ketone group (S)-Pterosin P has been detected, but not quantified in, green vegetables and root vegetables. This could make (S)-pterosin p a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (S)-Pterosin P. |
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Structure | CC1CC2=C(C1=O)C(C)=C(CCO)C(CO)=C2 InChI=1S/C14H18O3/c1-8-5-10-6-11(7-16)12(3-4-15)9(2)13(10)14(8)17/h6,8,15-16H,3-5,7H2,1-2H3 |
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Synonyms | Value | Source |
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2-Butenylidenetriphenyl-(e)-phosphorane | HMDB |
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Chemical Formula | C14H18O3 |
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Average Molecular Weight | 234.2909 |
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Monoisotopic Molecular Weight | 234.125594442 |
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IUPAC Name | 6-(2-hydroxyethyl)-5-(hydroxymethyl)-2,7-dimethyl-2,3-dihydro-1H-inden-1-one |
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Traditional Name | 6-(2-hydroxyethyl)-5-(hydroxymethyl)-2,7-dimethyl-2,3-dihydroinden-1-one |
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CAS Registry Number | 56374-22-2 |
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SMILES | CC1CC2=C(C1=O)C(C)=C(CCO)C(CO)=C2 |
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InChI Identifier | InChI=1S/C14H18O3/c1-8-5-10-6-11(7-16)12(3-4-15)9(2)13(10)14(8)17/h6,8,15-16H,3-5,7H2,1-2H3 |
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InChI Key | QDZJDGJEGHSXFF-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
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Aromatic alcohol
- Primary alcohol
- Organooxygen compound
- 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 | 115 - 117 °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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(S)-Pterosin P,1TMS,isomer #1 | CC1=C(CCO[Si](C)(C)C)C(CO)=CC2=C1C(=O)C(C)C2 | 2100.0 | Semi standard non polar | 33892256 | (S)-Pterosin P,1TMS,isomer #2 | CC1=C(CCO)C(CO[Si](C)(C)C)=CC2=C1C(=O)C(C)C2 | 2077.0 | Semi standard non polar | 33892256 | (S)-Pterosin P,2TMS,isomer #1 | CC1=C(CCO[Si](C)(C)C)C(CO[Si](C)(C)C)=CC2=C1C(=O)C(C)C2 | 2130.7 | Semi standard non polar | 33892256 | (S)-Pterosin P,1TBDMS,isomer #1 | CC1=C(CCO[Si](C)(C)C(C)(C)C)C(CO)=CC2=C1C(=O)C(C)C2 | 2341.9 | Semi standard non polar | 33892256 | (S)-Pterosin P,1TBDMS,isomer #2 | CC1=C(CCO)C(CO[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(C)C2 | 2301.6 | Semi standard non polar | 33892256 | (S)-Pterosin P,2TBDMS,isomer #1 | CC1=C(CCO[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(C)C2 | 2587.8 | Semi standard non 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 - (S)-Pterosin P GC-MS (Non-derivatized) - 70eV, Positive | splash10-0uxr-0590000000-4eeb790c67dccc953e9d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (S)-Pterosin P GC-MS (2 TMS) - 70eV, Positive | splash10-01y9-6069000000-eafaf820a7641ce0f070 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (S)-Pterosin P 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 - (S)-Pterosin P 10V, Positive-QTOF | splash10-014r-0390000000-60bd90bf64b270640654 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-Pterosin P 20V, Positive-QTOF | splash10-014s-0940000000-779ab7823e4c562dfec1 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-Pterosin P 40V, Positive-QTOF | splash10-000b-1910000000-96a2cab2c08685a9e9a2 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-Pterosin P 10V, Negative-QTOF | splash10-001i-0190000000-783e8b620e6eacc43fb1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-Pterosin P 20V, Negative-QTOF | splash10-0uyr-0490000000-8871eea066d7bf971c77 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-Pterosin P 40V, Negative-QTOF | splash10-059i-3920000000-0b7826b360311ce43622 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-Pterosin P 10V, Negative-QTOF | splash10-001i-0190000000-090caebaf68c457c95e4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-Pterosin P 20V, Negative-QTOF | splash10-0079-0940000000-d988a67d8ef01b9f9f12 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-Pterosin P 40V, Negative-QTOF | splash10-000i-0900000000-3220d83c9bad13efc881 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-Pterosin P 10V, Positive-QTOF | splash10-000i-0290000000-15efd63b07a1fc430c13 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-Pterosin P 20V, Positive-QTOF | splash10-000i-0940000000-e209b18d8972a669a813 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-Pterosin P 40V, Positive-QTOF | splash10-0abj-0900000000-3a9266d8391a4a84712b | 2021-09-23 | Wishart Lab | View Spectrum |
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