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 19:04:47 UTC |
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Update Date | 2022-03-07 02:54:02 UTC |
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HMDB ID | HMDB0034275 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Mammea B/AC |
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Description | Mammea B/AC belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton. Mammea B/AC has been detected, but not quantified in, fruits. This could make mammea b/ac a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Mammea B/AC. |
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Structure | CCCC(=O)C1=C(O)C(CC=C(C)C)=C2OC(=O)C=C(CCC)C2=C1O InChI=1S/C21H26O5/c1-5-7-13-11-16(23)26-21-14(10-9-12(3)4)19(24)18(15(22)8-6-2)20(25)17(13)21/h9,11,24-25H,5-8,10H2,1-4H3 |
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Synonyms | Value | Source |
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5,7-Dihydroxy-8-(3-methyl-2-butenyl)-6-(1-oxobutyl)-4-propyl-2H-1-benzopyran-2-one, 9ci | HMDB | 6-Butyryl-5,7-dihydroxy-8-isopentenyl-4-propylcoumarin | HMDB |
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Chemical Formula | C21H26O5 |
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Average Molecular Weight | 358.4281 |
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Monoisotopic Molecular Weight | 358.178023942 |
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IUPAC Name | 6-butanoyl-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-4-propyl-2H-chromen-2-one |
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Traditional Name | 6-butanoyl-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-4-propylchromen-2-one |
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CAS Registry Number | 38537-84-7 |
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SMILES | CCCC(=O)C1=C(O)C(CC=C(C)C)=C2OC(=O)C=C(CCC)C2=C1O |
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InChI Identifier | InChI=1S/C21H26O5/c1-5-7-13-11-16(23)26-21-14(10-9-12(3)4)19(24)18(15(22)8-6-2)20(25)17(13)21/h9,11,24-25H,5-8,10H2,1-4H3 |
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InChI Key | HDHKEYMZRICGLG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton. |
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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 | Hydroxycoumarins |
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Direct Parent | 7-hydroxycoumarins |
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Alternative Parents | |
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Substituents | - 7-hydroxycoumarin
- Butyrophenone
- Benzopyran
- 1-benzopyran
- Aryl alkyl ketone
- Aryl ketone
- Pyranone
- Pyran
- Benzenoid
- Heteroaromatic compound
- Vinylogous acid
- Ketone
- Lactone
- Oxacycle
- Organoheterocyclic compound
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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 | 127 - 128.5 °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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Mammea B/AC,1TMS,isomer #1 | CCCC(=O)C1=C(O[Si](C)(C)C)C(CC=C(C)C)=C2OC(=O)C=C(CCC)C2=C1O | 2730.9 | Semi standard non polar | 33892256 | Mammea B/AC,1TMS,isomer #2 | CCCC(=O)C1=C(O)C(CC=C(C)C)=C2OC(=O)C=C(CCC)C2=C1O[Si](C)(C)C | 2739.9 | Semi standard non polar | 33892256 | Mammea B/AC,2TMS,isomer #1 | CCCC(=O)C1=C(O[Si](C)(C)C)C(CC=C(C)C)=C2OC(=O)C=C(CCC)C2=C1O[Si](C)(C)C | 2756.9 | Semi standard non polar | 33892256 | Mammea B/AC,1TBDMS,isomer #1 | CCCC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C2OC(=O)C=C(CCC)C2=C1O | 2943.4 | Semi standard non polar | 33892256 | Mammea B/AC,1TBDMS,isomer #2 | CCCC(=O)C1=C(O)C(CC=C(C)C)=C2OC(=O)C=C(CCC)C2=C1O[Si](C)(C)C(C)(C)C | 2948.0 | Semi standard non polar | 33892256 | Mammea B/AC,2TBDMS,isomer #1 | CCCC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C2OC(=O)C=C(CCC)C2=C1O[Si](C)(C)C(C)(C)C | 3170.1 | 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 - Mammea B/AC GC-MS (Non-derivatized) - 70eV, Positive | splash10-0173-2029000000-1b04158b01cb0eabe34f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mammea B/AC GC-MS (2 TMS) - 70eV, Positive | splash10-000i-2100900000-03169e15c5f0ca174371 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mammea B/AC GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mammea B/AC 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 - Mammea B/AC 10V, Positive-QTOF | splash10-0a4i-0019000000-128e7edab4a1c8b80084 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mammea B/AC 20V, Positive-QTOF | splash10-066u-5049000000-3e31d5168d69f28d7090 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mammea B/AC 40V, Positive-QTOF | splash10-0gbc-7090000000-25b2e9f95e89dca5c002 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mammea B/AC 10V, Negative-QTOF | splash10-0a4i-0019000000-953511961cfdde3251cf | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mammea B/AC 20V, Negative-QTOF | splash10-052r-3096000000-beac9cca540782ad696c | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mammea B/AC 40V, Negative-QTOF | splash10-006x-6192000000-0b7c4fa154f6da7062ae | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mammea B/AC 10V, Negative-QTOF | splash10-0a4i-0009000000-98cabe2c8373737519ac | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mammea B/AC 20V, Negative-QTOF | splash10-0a4i-0019000000-a6e2e8643eb347cf38fc | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mammea B/AC 40V, Negative-QTOF | splash10-02fy-3392000000-8619a771bf9d9eb7380d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mammea B/AC 10V, Positive-QTOF | splash10-0a4i-0009000000-01f64fefd161b39d788a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mammea B/AC 20V, Positive-QTOF | splash10-0aor-0019000000-a50fc88f99f301d3d9f2 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mammea B/AC 40V, Positive-QTOF | splash10-0cfu-1092000000-1b937fb3eb92bfe0f9db | 2021-09-24 | Wishart Lab | View Spectrum |
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