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 18:34:23 UTC |
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Update Date | 2022-03-07 02:53:52 UTC |
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HMDB ID | HMDB0033806 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2'-O-Methylcajanone |
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Description | 2'-O-Methylcajanone belongs to the class of organic compounds known as 3'-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 3'-position. Thus, 2'-O-methylcajanone is considered to be a flavonoid. 2'-O-Methylcajanone has been detected, but not quantified in, pigeon peas (Cajanus cajan) and pulses. This could make 2'-O-methylcajanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2'-O-Methylcajanone. |
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Structure | COC1=C(C=C(CC=C(C)C)C(O)=C1)C1COC2=C(C1=O)C(O)=C1C=CC(C)(C)OC1=C2 InChI=1S/C26H28O6/c1-14(2)6-7-15-10-17(20(30-5)11-19(15)27)18-13-31-22-12-21-16(8-9-26(3,4)32-21)24(28)23(22)25(18)29/h6,8-12,18,27-28H,7,13H2,1-5H3 |
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Synonyms | Not Available |
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Chemical Formula | C26H28O6 |
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Average Molecular Weight | 436.4969 |
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Monoisotopic Molecular Weight | 436.188588628 |
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IUPAC Name | 9-hydroxy-6-[4-hydroxy-2-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-13,13-dimethyl-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1,3(8),9,11-tetraen-7-one |
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Traditional Name | 2'-O-methylcajanone |
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CAS Registry Number | 71765-79-2 |
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SMILES | COC1=C(C=C(CC=C(C)C)C(O)=C1)C1COC2=C(C1=O)C(O)=C1C=CC(C)(C)OC1=C2 |
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InChI Identifier | InChI=1S/C26H28O6/c1-14(2)6-7-15-10-17(20(30-5)11-19(15)27)18-13-31-22-12-21-16(8-9-26(3,4)32-21)24(28)23(22)25(18)29/h6,8-12,18,27-28H,7,13H2,1-5H3 |
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InChI Key | REBVXJPVOISSEO-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 3'-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 3'-position. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Isoflavonoids |
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Sub Class | Isoflavans |
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Direct Parent | 3'-prenylated isoflavanones |
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Alternative Parents | |
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Substituents | - 3'-prenylated isoflavanone
- 2p-methoxyisoflavonoid-skeleton
- Isoflavanol
- Hydroxyisoflavonoid
- Pyranochromene
- 2,2-dimethyl-1-benzopyran
- Chromone
- Chromane
- Benzopyran
- Methoxyphenol
- 1-benzopyran
- Phenoxy compound
- Anisole
- Phenol ether
- Methoxybenzene
- Aryl ketone
- Aryl alkyl ketone
- Phenol
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Benzenoid
- Monocyclic benzene moiety
- Vinylogous acid
- Ketone
- Oxacycle
- Ether
- Organoheterocyclic compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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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 | 85 °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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2'-O-Methylcajanone,1TMS,isomer #1 | COC1=CC(O[Si](C)(C)C)=C(CC=C(C)C)C=C1C1COC2=CC3=C(C=CC(C)(C)O3)C(O)=C2C1=O | 3430.4 | Semi standard non polar | 33892256 | 2'-O-Methylcajanone,1TMS,isomer #2 | COC1=CC(O)=C(CC=C(C)C)C=C1C1COC2=CC3=C(C=CC(C)(C)O3)C(O[Si](C)(C)C)=C2C1=O | 3482.7 | Semi standard non polar | 33892256 | 2'-O-Methylcajanone,2TMS,isomer #1 | COC1=CC(O[Si](C)(C)C)=C(CC=C(C)C)C=C1C1COC2=CC3=C(C=CC(C)(C)O3)C(O[Si](C)(C)C)=C2C1=O | 3368.3 | Semi standard non polar | 33892256 | 2'-O-Methylcajanone,1TBDMS,isomer #1 | COC1=CC(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)C=C1C1COC2=CC3=C(C=CC(C)(C)O3)C(O)=C2C1=O | 3678.7 | Semi standard non polar | 33892256 | 2'-O-Methylcajanone,1TBDMS,isomer #2 | COC1=CC(O)=C(CC=C(C)C)C=C1C1COC2=CC3=C(C=CC(C)(C)O3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O | 3728.1 | Semi standard non polar | 33892256 | 2'-O-Methylcajanone,2TBDMS,isomer #1 | COC1=CC(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)C=C1C1COC2=CC3=C(C=CC(C)(C)O3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O | 3826.9 | 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 - 2'-O-Methylcajanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-1432900000-a4ff119a8a013d041c31 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2'-O-Methylcajanone GC-MS (2 TMS) - 70eV, Positive | splash10-014i-1030090000-64576a7ae7ad8c8dc13f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2'-O-Methylcajanone 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 - 2'-O-Methylcajanone 10V, Positive-QTOF | splash10-000i-1043900000-79972c6d583f9534bb9b | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-O-Methylcajanone 20V, Positive-QTOF | splash10-014r-4489500000-d116813f10c9807dbe31 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-O-Methylcajanone 40V, Positive-QTOF | splash10-014i-8971200000-51205c022b8097794f40 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-O-Methylcajanone 10V, Negative-QTOF | splash10-000i-0010900000-d1d16e1800d3ef40f522 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-O-Methylcajanone 20V, Negative-QTOF | splash10-000e-0491500000-419722fd68b0ef45cad8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-O-Methylcajanone 40V, Negative-QTOF | splash10-004i-0921000000-3484a233d6f572b3ed31 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-O-Methylcajanone 10V, Negative-QTOF | splash10-000i-0010900000-9db46200d7d239ff7234 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-O-Methylcajanone 20V, Negative-QTOF | splash10-001a-0041900000-178d73be51d80f8a9809 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-O-Methylcajanone 40V, Negative-QTOF | splash10-004i-0339100000-a271826fdc2a42e95fbb | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-O-Methylcajanone 10V, Positive-QTOF | splash10-000i-0004900000-f5ce18e075f80f6bcb55 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-O-Methylcajanone 20V, Positive-QTOF | splash10-001a-0129600000-5791146de86f906aa35d | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-O-Methylcajanone 40V, Positive-QTOF | splash10-0006-3945100000-4e0112e7e7af43e7a0de | 2021-09-25 | Wishart Lab | View Spectrum |
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