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 17:34:09 UTC |
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Update Date | 2022-03-07 02:52:23 UTC |
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HMDB ID | HMDB0030012 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Scutigeral |
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Description | Scutigeral belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a significant number of articles have been published on Scutigeral. |
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Structure | CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(C)C(C=O)=C(O)C(O)=C1O InChI=1S/C23H32O4/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-18(5)20(14-24)22(26)23(27)21(19)25/h8,10,12,14,25-27H,6-7,9,11,13H2,1-5H3/b16-10+,17-12+ |
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Synonyms | Value | Source |
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1-Formyl-3-hydroxyneogrifolin | HMDB | 2,3,4-Trihydroxy-6-methyl-5-(3,7,11-trimethyl-2,6,10-dodecatrienyl)benzaldehyde | HMDB | Scutigeral | MeSH |
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Chemical Formula | C23H32O4 |
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Average Molecular Weight | 372.4978 |
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Monoisotopic Molecular Weight | 372.230059512 |
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IUPAC Name | 2,3,4-trihydroxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzaldehyde |
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Traditional Name | 2,3,4-trihydroxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzaldehyde |
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CAS Registry Number | 65195-50-8 |
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SMILES | CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(C)C(C=O)=C(O)C(O)=C1O |
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InChI Identifier | InChI=1S/C23H32O4/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-18(5)20(14-24)22(26)23(27)21(19)25/h8,10,12,14,25-27H,6-7,9,11,13H2,1-5H3/b16-10+,17-12+ |
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InChI Key | XQTQSUUULVXJPG-JTCWOHKRSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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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 | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Sesquiterpenoid
- Farsesane sesquiterpenoid
- Benzenetriol
- Pyrogallol derivative
- Hydroxybenzaldehyde
- Benzaldehyde
- Benzoyl
- M-cresol
- P-cresol
- Phenol
- Toluene
- Aryl-aldehyde
- Monocyclic benzene moiety
- Benzenoid
- Vinylogous acid
- Polyol
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Aldehyde
- Organic oxygen compound
- 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 | |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | |
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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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Scutigeral,1TMS,isomer #1 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C(C=O)=C(O[Si](C)(C)C)C(O)=C1O | 2961.0 | Semi standard non polar | 33892256 | Scutigeral,1TMS,isomer #2 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C(C=O)=C(O)C(O[Si](C)(C)C)=C1O | 2906.3 | Semi standard non polar | 33892256 | Scutigeral,1TMS,isomer #3 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C(C=O)=C(O)C(O)=C1O[Si](C)(C)C | 2964.3 | Semi standard non polar | 33892256 | Scutigeral,2TMS,isomer #1 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C(C=O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O | 2895.5 | Semi standard non polar | 33892256 | Scutigeral,2TMS,isomer #2 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C(C=O)=C(O[Si](C)(C)C)C(O)=C1O[Si](C)(C)C | 2895.5 | Semi standard non polar | 33892256 | Scutigeral,2TMS,isomer #3 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C(C=O)=C(O)C(O[Si](C)(C)C)=C1O[Si](C)(C)C | 2903.7 | Semi standard non polar | 33892256 | Scutigeral,3TMS,isomer #1 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C(C=O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C | 2918.2 | Semi standard non polar | 33892256 | Scutigeral,1TBDMS,isomer #1 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1O | 3185.9 | Semi standard non polar | 33892256 | Scutigeral,1TBDMS,isomer #2 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C(C=O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1O | 3135.3 | Semi standard non polar | 33892256 | Scutigeral,1TBDMS,isomer #3 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C(C=O)=C(O)C(O)=C1O[Si](C)(C)C(C)(C)C | 3194.5 | Semi standard non polar | 33892256 | Scutigeral,2TBDMS,isomer #1 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O | 3343.4 | Semi standard non polar | 33892256 | Scutigeral,2TBDMS,isomer #2 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1O[Si](C)(C)C(C)(C)C | 3362.2 | Semi standard non polar | 33892256 | Scutigeral,2TBDMS,isomer #3 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C(C=O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C | 3355.6 | Semi standard non polar | 33892256 | Scutigeral,3TBDMS,isomer #1 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C | 3539.3 | 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 - Scutigeral GC-MS (Non-derivatized) - 70eV, Positive | splash10-052r-5987000000-d1b25cf27cc62499f7ba | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Scutigeral GC-MS (3 TMS) - 70eV, Positive | splash10-00di-2200190000-ba3614291279f8d2b38a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Scutigeral 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 - Scutigeral 10V, Positive-QTOF | splash10-00di-0319000000-5e902eb480e350b03512 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Scutigeral 20V, Positive-QTOF | splash10-0awc-1912000000-0ceefa66c20cf6741338 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Scutigeral 40V, Positive-QTOF | splash10-014l-9851000000-8baf52c3b528c311c4ec | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Scutigeral 10V, Negative-QTOF | splash10-00di-0009000000-f284b2c736278f0ad47e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Scutigeral 20V, Negative-QTOF | splash10-00di-0009000000-3e283b88b207b83210dc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Scutigeral 40V, Negative-QTOF | splash10-0a4l-7977000000-2d8771ab118a64a61224 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Scutigeral 10V, Positive-QTOF | splash10-00di-2529000000-74422bbdd85cec4ebcbf | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Scutigeral 20V, Positive-QTOF | splash10-001r-4946000000-d8cea8d4d06254cc129e | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Scutigeral 40V, Positive-QTOF | splash10-05ur-5900000000-7a4871bcd46bc13f9f85 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Scutigeral 10V, Negative-QTOF | splash10-00di-0009000000-7821d317d0c3d377d735 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Scutigeral 20V, Negative-QTOF | splash10-00di-0419000000-1348a7a81a0316cd324d | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Scutigeral 40V, Negative-QTOF | splash10-00bi-0493000000-1dd1238d4a90951d06bb | 2021-09-25 | Wishart Lab | View Spectrum |
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