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 17:39:12 UTC |
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Update Date | 2022-03-07 02:52:42 UTC |
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HMDB ID | HMDB0030815 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Mammea E/BA |
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Description | Mammea E/BA 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. Based on a literature review very few articles have been published on Mammea E/BA. |
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Structure | CCC(OC(C)=O)C1=CC(=O)OC2=C1C(O)=C(CC=C(C)C)C(O)=C2C(=O)CC(C)C InChI=1S/C24H30O7/c1-7-18(30-14(6)25)16-11-19(27)31-24-20(16)22(28)15(9-8-12(2)3)23(29)21(24)17(26)10-13(4)5/h8,11,13,18,28-29H,7,9-10H2,1-6H3 |
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Synonyms | Value | Source |
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Mammea e/ba cyclo D | HMDB | 1-[5,7-Dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(3-methylbutanoyl)-2-oxo-2H-chromen-4-yl]propyl acetic acid | HMDB |
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Chemical Formula | C24H30O7 |
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Average Molecular Weight | 430.4908 |
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Monoisotopic Molecular Weight | 430.199153314 |
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IUPAC Name | 1-[5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(3-methylbutanoyl)-2-oxo-2H-chromen-4-yl]propyl acetate |
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Traditional Name | 1-[5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(3-methylbutanoyl)-2-oxochromen-4-yl]propyl acetate |
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CAS Registry Number | 111321-13-2 |
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SMILES | CCC(OC(C)=O)C1=CC(=O)OC2=C1C(O)=C(CC=C(C)C)C(O)=C2C(=O)CC(C)C |
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InChI Identifier | InChI=1S/C24H30O7/c1-7-18(30-14(6)25)16-11-19(27)31-24-20(16)22(28)15(9-8-12(2)3)23(29)21(24)17(26)10-13(4)5/h8,11,13,18,28-29H,7,9-10H2,1-6H3 |
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InChI Key | YOWZJSSQEMLPTC-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
- Carboxylic acid ester
- Ketone
- Lactone
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- 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 | Not Available |
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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 | 50 - 53 °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 E/BA,1TMS,isomer #1 | CCC(OC(C)=O)C1=CC(=O)OC2=C(C(=O)CC(C)C)C(O)=C(CC=C(C)C)C(O[Si](C)(C)C)=C12 | 2985.4 | Semi standard non polar | 33892256 | Mammea E/BA,1TMS,isomer #2 | CCC(OC(C)=O)C1=CC(=O)OC2=C(C(=O)CC(C)C)C(O[Si](C)(C)C)=C(CC=C(C)C)C(O)=C12 | 2968.8 | Semi standard non polar | 33892256 | Mammea E/BA,2TMS,isomer #1 | CCC(OC(C)=O)C1=CC(=O)OC2=C(C(=O)CC(C)C)C(O[Si](C)(C)C)=C(CC=C(C)C)C(O[Si](C)(C)C)=C12 | 3024.0 | Semi standard non polar | 33892256 | Mammea E/BA,1TBDMS,isomer #1 | CCC(OC(C)=O)C1=CC(=O)OC2=C(C(=O)CC(C)C)C(O)=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C12 | 3199.9 | Semi standard non polar | 33892256 | Mammea E/BA,1TBDMS,isomer #2 | CCC(OC(C)=O)C1=CC(=O)OC2=C(C(=O)CC(C)C)C(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)C(O)=C12 | 3192.7 | Semi standard non polar | 33892256 | Mammea E/BA,2TBDMS,isomer #1 | CCC(OC(C)=O)C1=CC(=O)OC2=C(C(=O)CC(C)C)C(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C12 | 3423.8 | 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 - Mammea E/BA GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-7009200000-c956c6a23669322b3498 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mammea E/BA GC-MS (2 TMS) - 70eV, Positive | splash10-0a4l-3000390000-244b853e5d5a87582526 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mammea E/BA GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mammea E/BA 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 E/BA 10V, Positive-QTOF | splash10-008i-1009600000-f2048c723b6fec55ad1b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mammea E/BA 20V, Positive-QTOF | splash10-00di-2009100000-da4d22f2a7fbec30ed33 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mammea E/BA 40V, Positive-QTOF | splash10-0kur-5039100000-65456a6fae075aed44a1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mammea E/BA 10V, Negative-QTOF | splash10-004r-1009700000-eaac4a7480ff55b07d1f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mammea E/BA 20V, Negative-QTOF | splash10-0551-4019200000-df6d0bb22ab88fb1050e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mammea E/BA 40V, Negative-QTOF | splash10-054o-9347000000-f06d0a479d0a37f7b281 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mammea E/BA 10V, Negative-QTOF | splash10-05pc-2019400000-7ae76abfbd9d2b9c9d32 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mammea E/BA 20V, Negative-QTOF | splash10-0a4i-9001000000-8875e101af1412a9ad71 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mammea E/BA 40V, Negative-QTOF | splash10-052f-9011000000-0c41971ac60e862d79df | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mammea E/BA 10V, Positive-QTOF | splash10-001i-0009700000-b6102fea7d4a77238808 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mammea E/BA 20V, Positive-QTOF | splash10-00wi-0019100000-3718e0c0be71afd97f14 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mammea E/BA 40V, Positive-QTOF | splash10-00ur-1029000000-aeffb8b6da4b934245fb | 2021-09-24 | Wishart Lab | View Spectrum |
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