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 17:46:49 UTC |
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Update Date | 2022-03-07 02:53:11 UTC |
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HMDB ID | HMDB0031958 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-O-Acetylepisamarcandin |
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Description | 3-O-Acetylepisamarcandin belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). 3-O-Acetylepisamarcandin has been detected, but not quantified in, green vegetables and herbs and spices. This could make 3-O-acetylepisamarcandin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-O-Acetylepisamarcandin. |
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Structure | CC(=O)OC1CCC2(C)C(COC3=CC4=C(C=CC(=O)O4)C=C3)C(C)(O)CCC2C1(C)C InChI=1S/C26H34O6/c1-16(27)31-22-11-12-25(4)20(24(22,2)3)10-13-26(5,29)21(25)15-30-18-8-6-17-7-9-23(28)32-19(17)14-18/h6-9,14,20-22,29H,10-13,15H2,1-5H3 |
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Synonyms | Value | Source |
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6-Hydroxy-1,1,4a,6-tetramethyl-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-decahydronaphthalen-2-yl acetic acid | HMDB |
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Chemical Formula | C26H34O6 |
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Average Molecular Weight | 442.5446 |
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Monoisotopic Molecular Weight | 442.23553882 |
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IUPAC Name | 6-hydroxy-1,1,4a,6-tetramethyl-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-decahydronaphthalen-2-yl acetate |
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Traditional Name | 6-hydroxy-1,1,4a,6-tetramethyl-5-{[(2-oxochromen-7-yl)oxy]methyl}-hexahydro-2H-naphthalen-2-yl acetate |
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CAS Registry Number | 61490-18-4 |
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SMILES | CC(=O)OC1CCC2(C)C(COC3=CC4=C(C=CC(=O)O4)C=C3)C(C)(O)CCC2C1(C)C |
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InChI Identifier | InChI=1S/C26H34O6/c1-16(27)31-22-11-12-25(4)20(24(22,2)3)10-13-26(5,29)21(25)15-30-18-8-6-17-7-9-23(28)32-19(17)14-18/h6-9,14,20-22,29H,10-13,15H2,1-5H3 |
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InChI Key | RIPKCRCUFJSKKD-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). |
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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 | Not Available |
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Direct Parent | Coumarins and derivatives |
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Alternative Parents | |
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Substituents | - Coumarin
- Benzopyran
- 1-benzopyran
- Alkyl aryl ether
- Pyranone
- Benzenoid
- Pyran
- Heteroaromatic compound
- Cyclic alcohol
- Tertiary alcohol
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Ether
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Alcohol
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- Carbonyl group
- 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 | |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | 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 - 3-O-Acetylepisamarcandin GC-MS (Non-derivatized) - 70eV, Positive | splash10-01td-2529500000-9f29f93f387a21e515ef | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-O-Acetylepisamarcandin GC-MS (1 TMS) - 70eV, Positive | splash10-0002-4205910000-ddb5e3cb9071a6882165 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-O-Acetylepisamarcandin 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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Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-O-Acetylepisamarcandin , positive-QTOF | splash10-03di-0921000000-7710a65ac8d55bdab29d | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-O-Acetylepisamarcandin , positive-QTOF | splash10-03di-0920000000-b8275cb923c7e4d494e5 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-O-Acetylepisamarcandin , positive-QTOF | splash10-03di-0910000000-fedb411ffcf5f30fe085 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-O-Acetylepisamarcandin , positive-QTOF | splash10-03di-0910000000-c1f5af217bd253aef979 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-O-Acetylepisamarcandin , positive-QTOF | splash10-03e9-0914000000-72b5e0265dab7ea20564 | 2017-09-14 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-O-Acetylepisamarcandin 10V, Positive-QTOF | splash10-005c-0032900000-3dbc5b9b265fd25f340d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-O-Acetylepisamarcandin 20V, Positive-QTOF | splash10-001i-0039400000-575eb2e71e268e1aef96 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-O-Acetylepisamarcandin 40V, Positive-QTOF | splash10-03yr-1594000000-9550514597b339124b4c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-O-Acetylepisamarcandin 10V, Negative-QTOF | splash10-0006-1406900000-35da8eb25311bbbeb67d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-O-Acetylepisamarcandin 20V, Negative-QTOF | splash10-08gm-3509500000-ab4dc691943ea8920e45 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-O-Acetylepisamarcandin 40V, Negative-QTOF | splash10-02t9-2901000000-3e46fb51cde9c064f1c6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-O-Acetylepisamarcandin 10V, Positive-QTOF | splash10-029x-0349700000-034b4d050503a1fc4654 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-O-Acetylepisamarcandin 20V, Positive-QTOF | splash10-03di-0596300000-110b770c49679b174d71 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-O-Acetylepisamarcandin 40V, Positive-QTOF | splash10-014i-2940000000-543a379b023fa5b6e2a3 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-O-Acetylepisamarcandin 10V, Negative-QTOF | splash10-06r6-8500900000-8f2f431f803cab7a4ce0 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-O-Acetylepisamarcandin 20V, Negative-QTOF | splash10-03di-2900000000-fe1f8c2acbeadf76aa88 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-O-Acetylepisamarcandin 40V, Negative-QTOF | splash10-0159-0900000000-83b34e966b1a89c1e075 | 2021-09-24 | Wishart Lab | View Spectrum |
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