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 00:04:22 UTC |
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Update Date | 2022-03-07 02:55:53 UTC |
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HMDB ID | HMDB0038734 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Macrocarpal E |
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Description | Macrocarpal E belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. Based on a literature review a significant number of articles have been published on Macrocarpal E. |
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Structure | CC(C)CC(C1CCC(C)C2=CC(CCC12C)C(C)(C)O)C1=C(O)C(C=O)=C(O)C(C=O)=C1O InChI=1S/C28H40O6/c1-15(2)11-18(23-25(32)19(13-29)24(31)20(14-30)26(23)33)21-8-7-16(3)22-12-17(27(4,5)34)9-10-28(21,22)6/h12-18,21,31-34H,7-11H2,1-6H3 |
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Synonyms | Not Available |
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Chemical Formula | C28H40O6 |
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Average Molecular Weight | 472.6136 |
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Monoisotopic Molecular Weight | 472.282489012 |
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IUPAC Name | 2,4,6-trihydroxy-5-{1-[6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylbutyl}benzene-1,3-dicarbaldehyde |
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Traditional Name | 2,4,6-trihydroxy-5-{1-[6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylbutyl}benzene-1,3-dicarbaldehyde |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CC(C1CCC(C)C2=CC(CCC12C)C(C)(C)O)C1=C(O)C(C=O)=C(O)C(C=O)=C1O |
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InChI Identifier | InChI=1S/C28H40O6/c1-15(2)11-18(23-25(32)19(13-29)24(31)20(14-30)26(23)33)21-8-7-16(3)22-12-17(27(4,5)34)9-10-28(21,22)6/h12-18,21,31-34H,7-11H2,1-6H3 |
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InChI Key | XJNGQIYBMXBCRU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Sesquiterpenoids |
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Direct Parent | Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
- Acylphloroglucinol derivative
- Benzenetriol
- Hydroxybenzaldehyde
- Phloroglucinol derivative
- Benzaldehyde
- Benzoyl
- Aryl-aldehyde
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Vinylogous acid
- Tertiary alcohol
- Polyol
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Aldehyde
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Macrocarpal E,1TMS,isomer #1 | CC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O)C1CCC(C)C2=CC(C(C)(C)O[Si](C)(C)C)CCC21C | 3615.3 | Semi standard non polar | 33892256 | Macrocarpal E,1TMS,isomer #2 | CC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O[Si](C)(C)C)C1CCC(C)C2=CC(C(C)(C)O)CCC21C | 3683.1 | Semi standard non polar | 33892256 | Macrocarpal E,1TMS,isomer #3 | CC(C)CC(C1=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C1O)C1CCC(C)C2=CC(C(C)(C)O)CCC21C | 3681.1 | Semi standard non polar | 33892256 | Macrocarpal E,2TMS,isomer #1 | CC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O[Si](C)(C)C)C1CCC(C)C2=CC(C(C)(C)O[Si](C)(C)C)CCC21C | 3623.6 | Semi standard non polar | 33892256 | Macrocarpal E,2TMS,isomer #2 | CC(C)CC(C1=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C1O)C1CCC(C)C2=CC(C(C)(C)O[Si](C)(C)C)CCC21C | 3620.2 | Semi standard non polar | 33892256 | Macrocarpal E,2TMS,isomer #3 | CC(C)CC(C1=C(O[Si](C)(C)C)C(C=O)=C(O)C(C=O)=C1O[Si](C)(C)C)C1CCC(C)C2=CC(C(C)(C)O)CCC21C | 3717.0 | Semi standard non polar | 33892256 | Macrocarpal E,2TMS,isomer #4 | CC(C)CC(C1=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C1O[Si](C)(C)C)C1CCC(C)C2=CC(C(C)(C)O)CCC21C | 3719.5 | Semi standard non polar | 33892256 | Macrocarpal E,3TMS,isomer #1 | CC(C)CC(C1=C(O[Si](C)(C)C)C(C=O)=C(O)C(C=O)=C1O[Si](C)(C)C)C1CCC(C)C2=CC(C(C)(C)O[Si](C)(C)C)CCC21C | 3644.3 | Semi standard non polar | 33892256 | Macrocarpal E,3TMS,isomer #2 | CC(C)CC(C1=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C1O[Si](C)(C)C)C1CCC(C)C2=CC(C(C)(C)O[Si](C)(C)C)CCC21C | 3643.1 | Semi standard non polar | 33892256 | Macrocarpal E,3TMS,isomer #3 | CC(C)CC(C1=C(O[Si](C)(C)C)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C1O[Si](C)(C)C)C1CCC(C)C2=CC(C(C)(C)O)CCC21C | 3732.0 | Semi standard non polar | 33892256 | Macrocarpal E,4TMS,isomer #1 | CC(C)CC(C1=C(O[Si](C)(C)C)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C1O[Si](C)(C)C)C1CCC(C)C2=CC(C(C)(C)O[Si](C)(C)C)CCC21C | 3672.6 | Semi standard non polar | 33892256 | Macrocarpal E,1TBDMS,isomer #1 | CC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O)C1CCC(C)C2=CC(C(C)(C)O[Si](C)(C)C(C)(C)C)CCC21C | 3848.1 | Semi standard non polar | 33892256 | Macrocarpal E,1TBDMS,isomer #2 | CC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O[Si](C)(C)C(C)(C)C)C1CCC(C)C2=CC(C(C)(C)O)CCC21C | 3917.3 | Semi standard non polar | 33892256 | Macrocarpal E,1TBDMS,isomer #3 | CC(C)CC(C1=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C1O)C1CCC(C)C2=CC(C(C)(C)O)CCC21C | 3921.2 | Semi standard non polar | 33892256 | Macrocarpal E,2TBDMS,isomer #1 | CC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O[Si](C)(C)C(C)(C)C)C1CCC(C)C2=CC(C(C)(C)O[Si](C)(C)C(C)(C)C)CCC21C | 4114.9 | Semi standard non polar | 33892256 | Macrocarpal E,2TBDMS,isomer #2 | CC(C)CC(C1=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C1O)C1CCC(C)C2=CC(C(C)(C)O[Si](C)(C)C(C)(C)C)CCC21C | 4124.6 | Semi standard non polar | 33892256 | Macrocarpal E,2TBDMS,isomer #3 | CC(C)CC(C1=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C(O)C(C=O)=C1O[Si](C)(C)C(C)(C)C)C1CCC(C)C2=CC(C(C)(C)O)CCC21C | 4175.8 | Semi standard non polar | 33892256 | Macrocarpal E,2TBDMS,isomer #4 | CC(C)CC(C1=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C1O[Si](C)(C)C(C)(C)C)C1CCC(C)C2=CC(C(C)(C)O)CCC21C | 4189.4 | Semi standard non polar | 33892256 | Macrocarpal E,3TBDMS,isomer #1 | CC(C)CC(C1=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C(O)C(C=O)=C1O[Si](C)(C)C(C)(C)C)C1CCC(C)C2=CC(C(C)(C)O[Si](C)(C)C(C)(C)C)CCC21C | 4321.1 | Semi standard non polar | 33892256 | Macrocarpal E,3TBDMS,isomer #2 | CC(C)CC(C1=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C1O[Si](C)(C)C(C)(C)C)C1CCC(C)C2=CC(C(C)(C)O[Si](C)(C)C(C)(C)C)CCC21C | 4332.9 | Semi standard non polar | 33892256 | Macrocarpal E,3TBDMS,isomer #3 | CC(C)CC(C1=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C1O[Si](C)(C)C(C)(C)C)C1CCC(C)C2=CC(C(C)(C)O)CCC21C | 4379.7 | 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 - Macrocarpal E GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-7043900000-22e3e56bcf2b5e0a0d7a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Macrocarpal E GC-MS (3 TMS) - 70eV, Positive | splash10-00e9-3112019000-6365d73b9406f855e6d7 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Macrocarpal E GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Macrocarpal E 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 - Macrocarpal E 10V, Positive-QTOF | splash10-0ab9-0010900000-c6ba33365147f4db7509 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Macrocarpal E 20V, Positive-QTOF | splash10-0a4i-2043900000-d06f43b9833fdfe2263d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Macrocarpal E 40V, Positive-QTOF | splash10-0pi9-4069300000-ab132233e0d75c630063 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Macrocarpal E 10V, Negative-QTOF | splash10-00di-0000900000-18b45f07fb54edca02c3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Macrocarpal E 20V, Negative-QTOF | splash10-0h9r-0210900000-5a56917b2782d8fa7c23 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Macrocarpal E 40V, Negative-QTOF | splash10-01rx-5976600000-a80618b6bb3702ae2a39 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Macrocarpal E 10V, Positive-QTOF | splash10-05fs-1043900000-104f6ee8bfc3f70123f7 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Macrocarpal E 20V, Positive-QTOF | splash10-0fmi-0393300000-a7d554e51f16f15bc42a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Macrocarpal E 40V, Positive-QTOF | splash10-0006-2900000000-2942b08a1653070f64bf | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Macrocarpal E 10V, Negative-QTOF | splash10-00di-0000900000-025afde3cd0f17166439 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Macrocarpal E 20V, Negative-QTOF | splash10-0kmi-3610900000-8898b0edb926ff81c21b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Macrocarpal E 40V, Negative-QTOF | splash10-0fef-6936300000-a84d99c7a61ede554ad3 | 2021-09-24 | Wishart Lab | View Spectrum |
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