| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:04:55 UTC |
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| Update date | 2019-11-26 02:56:16 UTC |
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| Primary ID | FDB001303 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB 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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| CAS Number | 65195-50-8 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C23H32O4 |
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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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| 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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| Isomeric 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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| Average Molecular Weight | 372.4978 |
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| Monoisotopic Molecular Weight | 372.230059512 |
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| Classification |
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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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| Disposition | Route of exposure: Biological location: Source: |
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| Process | Naturally occurring process: |
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| Role | Industrial application: Biological role: |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| Predicted GC-MS | Scutigeral, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-052r-5987000000-d1b25cf27cc62499f7ba | Spectrum | | Predicted GC-MS | Scutigeral, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-2200190000-ba3614291279f8d2b38a | Spectrum | | Predicted GC-MS | Scutigeral, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0319000000-5e902eb480e350b03512 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0awc-1912000000-0ceefa66c20cf6741338 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014l-9851000000-8baf52c3b528c311c4ec | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0009000000-f284b2c736278f0ad47e | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0009000000-3e283b88b207b83210dc | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-7977000000-2d8771ab118a64a61224 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-2529000000-74422bbdd85cec4ebcbf | 2021-09-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001r-4946000000-d8cea8d4d06254cc129e | 2021-09-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05ur-5900000000-7a4871bcd46bc13f9f85 | 2021-09-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0009000000-7821d317d0c3d377d735 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0419000000-1348a7a81a0316cd324d | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00bi-0493000000-1dd1238d4a90951d06bb | 2021-09-25 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 4476250 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 5317377 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB30012 |
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| CRC / DFC (Dictionary of Food Compounds) ID | BZH63-F:BZH63-F |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | Not Available |
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| BIGG ID | Not Available |
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| KNApSAcK ID | C00023940 |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | Not Available |
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| Pathways | Not Available |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | Not Available |
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | |
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