Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 00:22:54 UTC |
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Update Date | 2022-03-07 02:56:02 UTC |
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HMDB ID | HMDB0039029 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Pyranomammea B |
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Description | Pyranomammea B belongs to the class of organic compounds known as linear pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) linearly fused to a coumarin moiety. Pyranomammea B has been detected, but not quantified in, fruits. This could make pyranomammea b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Pyranomammea B. |
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Structure | CCCC1=CC(=O)OC2=C1C(O)=C1CC(O)C(C)(C)OC1=C2C(=O)C(C)CC InChI=1S/C22H28O6/c1-6-8-12-9-15(24)27-21-16(12)19(26)13-10-14(23)22(4,5)28-20(13)17(21)18(25)11(3)7-2/h9,11,14,23,26H,6-8,10H2,1-5H3 |
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Synonyms | Value | Source |
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Mammea b/bb cyclo e | HMDB |
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Chemical Formula | C22H28O6 |
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Average Molecular Weight | 388.4541 |
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Monoisotopic Molecular Weight | 388.188588628 |
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IUPAC Name | 5,7-dihydroxy-8,8-dimethyl-10-(2-methylbutanoyl)-4-propyl-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one |
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Traditional Name | 5,7-dihydroxy-8,8-dimethyl-10-(2-methylbutanoyl)-4-propyl-6H,7H-pyrano[3,2-g]chromen-2-one |
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CAS Registry Number | Not Available |
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SMILES | CCCC1=CC(=O)OC2=C1C(O)=C1CC(O)C(C)(C)OC1=C2C(=O)C(C)CC |
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InChI Identifier | InChI=1S/C22H28O6/c1-6-8-12-9-15(24)27-21-16(12)19(26)13-10-14(23)22(4,5)28-20(13)17(21)18(25)11(3)7-2/h9,11,14,23,26H,6-8,10H2,1-5H3 |
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InChI Key | IWAUBOJXTGEZNN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as linear pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) linearly fused to a coumarin moiety. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Coumarins and derivatives |
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Sub Class | Pyranocoumarins |
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Direct Parent | Linear pyranocoumarins |
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Alternative Parents | |
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Substituents | - Linear pyranocoumarin
- Pyranochromene
- 2,2-dimethyl-1-benzopyran
- Butyrophenone
- Chromane
- Benzopyran
- 1-benzopyran
- Aryl alkyl ketone
- Aryl ketone
- Alkyl aryl ether
- Pyranone
- Benzenoid
- Pyran
- Heteroaromatic compound
- Ketone
- Lactone
- Secondary alcohol
- Organoheterocyclic compound
- Ether
- Oxacycle
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen 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 | |
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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 | 213 - 217 °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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Pyranomammea B,1TMS,isomer #1 | CCCC1=CC(=O)OC2=C(C(=O)C(C)CC)C3=C(CC(O)C(C)(C)O3)C(O[Si](C)(C)C)=C12 | 2911.5 | Semi standard non polar | 33892256 | Pyranomammea B,1TMS,isomer #2 | CCCC1=CC(=O)OC2=C(C(=O)C(C)CC)C3=C(CC(O[Si](C)(C)C)C(C)(C)O3)C(O)=C12 | 2889.5 | Semi standard non polar | 33892256 | Pyranomammea B,2TMS,isomer #1 | CCCC1=CC(=O)OC2=C(C(=O)C(C)CC)C3=C(CC(O[Si](C)(C)C)C(C)(C)O3)C(O[Si](C)(C)C)=C12 | 2899.2 | Semi standard non polar | 33892256 | Pyranomammea B,1TBDMS,isomer #1 | CCCC1=CC(=O)OC2=C(C(=O)C(C)CC)C3=C(CC(O)C(C)(C)O3)C(O[Si](C)(C)C(C)(C)C)=C12 | 3132.4 | Semi standard non polar | 33892256 | Pyranomammea B,1TBDMS,isomer #2 | CCCC1=CC(=O)OC2=C(C(=O)C(C)CC)C3=C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O3)C(O)=C12 | 3121.5 | Semi standard non polar | 33892256 | Pyranomammea B,2TBDMS,isomer #1 | CCCC1=CC(=O)OC2=C(C(=O)C(C)CC)C3=C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O3)C(O[Si](C)(C)C(C)(C)C)=C12 | 3319.0 | 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 - Pyranomammea B GC-MS (Non-derivatized) - 70eV, Positive | splash10-0ab9-1009000000-2d0a4efc67d590d72508 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pyranomammea B GC-MS (2 TMS) - 70eV, Positive | splash10-014i-8110390000-4cfc0190bb3cada7a126 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pyranomammea B 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 - Pyranomammea B 10V, Positive-QTOF | splash10-000i-1019000000-7facc5baec22608c34f2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pyranomammea B 20V, Positive-QTOF | splash10-0670-3029000000-0f8bea97887355324197 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pyranomammea B 40V, Positive-QTOF | splash10-0ap3-9050000000-038b29e5b13ca74763b3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pyranomammea B 10V, Negative-QTOF | splash10-000i-0009000000-443a15e5e512689978ca | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pyranomammea B 20V, Negative-QTOF | splash10-0079-9047000000-27e62dd22f8bec5b3997 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pyranomammea B 40V, Negative-QTOF | splash10-014r-6091000000-c9a4a345df16041a9dfc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pyranomammea B 10V, Positive-QTOF | splash10-000i-0009000000-1bd462d2f1db9df6b735 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pyranomammea B 20V, Positive-QTOF | splash10-000i-0009000000-432f930cd05d7db8daa3 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pyranomammea B 40V, Positive-QTOF | splash10-00kr-9035000000-6f5cab4a5f5b99de8829 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pyranomammea B 10V, Negative-QTOF | splash10-000i-0009000000-7f16ac45973a6479b3e5 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pyranomammea B 20V, Negative-QTOF | splash10-000i-0009000000-4029e9517e60896d8cca | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pyranomammea B 40V, Negative-QTOF | splash10-0f7a-0196000000-d67a7d9b6b6cc554ab90 | 2021-09-25 | Wishart Lab | View Spectrum |
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