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 01:06:58 UTC |
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Update Date | 2022-03-07 02:56:16 UTC |
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HMDB ID | HMDB0039610 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Curcumin II |
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Description | Curcumin II belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Curcumin II has been detected, but not quantified in, herbs and spices and turmerics (Curcuma longa). This could make curcumin II a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Curcumin II. |
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Structure | COC1=C(O)C=CC(C\C=C\C(=O)CC(=O)\C=C/CC2=CC=C(O)C=C2)=C1 InChI=1S/C22H22O5/c1-27-22-14-17(10-13-21(22)26)5-3-7-20(25)15-19(24)6-2-4-16-8-11-18(23)12-9-16/h2-3,6-14,23,26H,4-5,15H2,1H3/b6-2-,7-3+ |
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Synonyms | Not Available |
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Chemical Formula | C22H22O5 |
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Average Molecular Weight | 366.4071 |
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Monoisotopic Molecular Weight | 366.146723814 |
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IUPAC Name | (2Z,7E)-9-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)nona-2,7-diene-4,6-dione |
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Traditional Name | (2Z,7E)-9-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)nona-2,7-diene-4,6-dione |
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CAS Registry Number | 91884-87-6 |
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SMILES | COC1=C(O)C=CC(C\C=C\C(=O)CC(=O)\C=C/CC2=CC=C(O)C=C2)=C1 |
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InChI Identifier | InChI=1S/C22H22O5/c1-27-22-14-17(10-13-21(22)26)5-3-7-20(25)15-19(24)6-2-4-16-8-11-18(23)12-9-16/h2-3,6-14,23,26H,4-5,15H2,1H3/b6-2-,7-3+ |
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InChI Key | RGMADVSAJHLTDE-MFDSWNTHSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenols |
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Sub Class | Methoxyphenols |
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Direct Parent | Methoxyphenols |
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Alternative Parents | |
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Substituents | - Methoxyphenol
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- 1,3-diketone
- 1,3-dicarbonyl compound
- Monocyclic benzene moiety
- Acryloyl-group
- Alpha,beta-unsaturated ketone
- Enone
- Ketone
- Ether
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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 | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Curcumin II,1TMS,isomer #1 | COC1=CC(C/C=C/C(=O)CC(=O)/C=C\CC2=CC=C(O)C=C2)=CC=C1O[Si](C)(C)C | 3339.6 | Semi standard non polar | 33892256 | Curcumin II,1TMS,isomer #2 | COC1=CC(C/C=C/C(=O)CC(=O)/C=C\CC2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O | 3343.5 | Semi standard non polar | 33892256 | Curcumin II,1TMS,isomer #3 | COC1=CC(C/C=C/C(=CC(=O)/C=C\CC2=CC=C(O)C=C2)O[Si](C)(C)C)=CC=C1O | 3668.2 | Semi standard non polar | 33892256 | Curcumin II,1TMS,isomer #4 | COC1=CC(C/C=C/C(=O)C=C(/C=C\CC2=CC=C(O)C=C2)O[Si](C)(C)C)=CC=C1O | 3667.3 | Semi standard non polar | 33892256 | Curcumin II,2TMS,isomer #1 | COC1=CC(C/C=C/C(=O)CC(=O)/C=C\CC2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O[Si](C)(C)C | 3339.1 | Semi standard non polar | 33892256 | Curcumin II,2TMS,isomer #2 | COC1=CC(C/C=C/C(=CC(=O)/C=C\CC2=CC=C(O)C=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C | 3605.6 | Semi standard non polar | 33892256 | Curcumin II,2TMS,isomer #3 | COC1=CC(C/C=C/C(=O)C=C(/C=C\CC2=CC=C(O)C=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C | 3600.1 | Semi standard non polar | 33892256 | Curcumin II,2TMS,isomer #4 | COC1=CC(C/C=C/C(=CC(=O)/C=C\CC2=CC=C(O[Si](C)(C)C)C=C2)O[Si](C)(C)C)=CC=C1O | 3612.8 | Semi standard non polar | 33892256 | Curcumin II,2TMS,isomer #5 | COC1=CC(C/C=C/C(=O)C=C(/C=C\CC2=CC=C(O[Si](C)(C)C)C=C2)O[Si](C)(C)C)=CC=C1O | 3607.2 | Semi standard non polar | 33892256 | Curcumin II,3TMS,isomer #1 | COC1=CC(C/C=C/C(=CC(=O)/C=C\CC2=CC=C(O[Si](C)(C)C)C=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C | 3600.6 | Semi standard non polar | 33892256 | Curcumin II,3TMS,isomer #1 | COC1=CC(C/C=C/C(=CC(=O)/C=C\CC2=CC=C(O[Si](C)(C)C)C=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C | 3274.0 | Standard non polar | 33892256 | Curcumin II,3TMS,isomer #2 | COC1=CC(C/C=C/C(=O)C=C(/C=C\CC2=CC=C(O[Si](C)(C)C)C=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C | 3597.6 | Semi standard non polar | 33892256 | Curcumin II,3TMS,isomer #2 | COC1=CC(C/C=C/C(=O)C=C(/C=C\CC2=CC=C(O[Si](C)(C)C)C=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C | 3273.7 | Standard non polar | 33892256 | Curcumin II,1TBDMS,isomer #1 | COC1=CC(C/C=C/C(=O)CC(=O)/C=C\CC2=CC=C(O)C=C2)=CC=C1O[Si](C)(C)C(C)(C)C | 3590.7 | Semi standard non polar | 33892256 | Curcumin II,1TBDMS,isomer #2 | COC1=CC(C/C=C/C(=O)CC(=O)/C=C\CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CC=C1O | 3617.4 | Semi standard non polar | 33892256 | Curcumin II,1TBDMS,isomer #3 | COC1=CC(C/C=C/C(=CC(=O)/C=C\CC2=CC=C(O)C=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O | 3904.6 | Semi standard non polar | 33892256 | Curcumin II,1TBDMS,isomer #4 | COC1=CC(C/C=C/C(=O)C=C(/C=C\CC2=CC=C(O)C=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O | 3906.8 | Semi standard non polar | 33892256 | Curcumin II,2TBDMS,isomer #1 | COC1=CC(C/C=C/C(=O)CC(=O)/C=C\CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CC=C1O[Si](C)(C)C(C)(C)C | 3805.6 | Semi standard non polar | 33892256 | Curcumin II,2TBDMS,isomer #2 | COC1=CC(C/C=C/C(=CC(=O)/C=C\CC2=CC=C(O)C=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C | 4097.4 | Semi standard non polar | 33892256 | Curcumin II,2TBDMS,isomer #3 | COC1=CC(C/C=C/C(=O)C=C(/C=C\CC2=CC=C(O)C=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C | 4096.3 | Semi standard non polar | 33892256 | Curcumin II,2TBDMS,isomer #4 | COC1=CC(C/C=C/C(=CC(=O)/C=C\CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O | 4112.1 | Semi standard non polar | 33892256 | Curcumin II,2TBDMS,isomer #5 | COC1=CC(C/C=C/C(=O)C=C(/C=C\CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O | 4111.0 | Semi standard non polar | 33892256 | Curcumin II,3TBDMS,isomer #1 | COC1=CC(C/C=C/C(=CC(=O)/C=C\CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C | 4290.1 | Semi standard non polar | 33892256 | Curcumin II,3TBDMS,isomer #1 | COC1=CC(C/C=C/C(=CC(=O)/C=C\CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C | 3884.7 | Standard non polar | 33892256 | Curcumin II,3TBDMS,isomer #2 | COC1=CC(C/C=C/C(=O)C=C(/C=C\CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C | 4291.0 | Semi standard non polar | 33892256 | Curcumin II,3TBDMS,isomer #2 | COC1=CC(C/C=C/C(=O)C=C(/C=C\CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C | 3884.2 | 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 - Curcumin II GC-MS (Non-derivatized) - 70eV, Positive | splash10-03e9-0911000000-db3285ccac254824f2b1 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Curcumin II GC-MS (2 TMS) - 70eV, Positive | splash10-006w-3634900000-da50fb65b61f3f393da6 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Curcumin II 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 - Curcumin II 10V, Positive-QTOF | splash10-014i-0519000000-f6ae22cd22d47f8761d6 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Curcumin II 20V, Positive-QTOF | splash10-0297-0911000000-74e3e8dfbac831fefdd3 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Curcumin II 40V, Positive-QTOF | splash10-0api-3900000000-eec37248d12fde39db3d | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Curcumin II 10V, Negative-QTOF | splash10-014i-0219000000-c300ab67c798dbbc2dc8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Curcumin II 20V, Negative-QTOF | splash10-066r-0935000000-106dbbc106d375863c89 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Curcumin II 40V, Negative-QTOF | splash10-00as-1922000000-b5b41ac0440711274316 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Curcumin II 10V, Positive-QTOF | splash10-014r-0219000000-283087f1edeae37748c0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Curcumin II 20V, Positive-QTOF | splash10-0bt9-0932000000-58086e90325b6b803bf1 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Curcumin II 40V, Positive-QTOF | splash10-0a5i-0921000000-205d604fc53262617ab9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Curcumin II 10V, Negative-QTOF | splash10-014i-0009000000-8c402a411463f91896eb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Curcumin II 20V, Negative-QTOF | splash10-01q9-0629000000-9fcaf6f1156329d4978a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Curcumin II 40V, Negative-QTOF | splash10-03xu-3957000000-4714cdaa174bae30e959 | 2021-09-22 | Wishart Lab | View Spectrum |
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