| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-05-07 19:26:18 UTC |
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| Update date | 2019-11-26 03:21:48 UTC |
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| Primary ID | FDB030526 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 4α-formyl,4β,14α-dimethyl-9β,19-cyclo-5α-ergost-24(241)-en-3β-ol |
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| Description | 4α-formyl,4β,14α-dimethyl-9β,19-cyclo-5α-ergost-24(241)-en-3β-ol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 4α-formyl,4β,14α-dimethyl-9β,19-cyclo-5α-ergost-24(241)-en-3β-ol can be found in a number of food items such as barley, red raspberry, black walnut, and lotus, which makes 4α-formyl,4β,14α-dimethyl-9β,19-cyclo-5α-ergost-24(241)-en-3β-ol a potential biomarker for the consumption of these food products. |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C31H50O2 |
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| IUPAC name | 6-hydroxy-7,12,16-trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carbaldehyde |
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| InChI Identifier | InChI=1S/C31H50O2/c1-20(2)21(3)8-9-22(4)23-12-14-29(7)25-11-10-24-27(5,19-32)26(33)13-15-30(24)18-31(25,30)17-16-28(23,29)6/h19-20,22-26,33H,3,8-18H2,1-2,4-7H3 |
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| InChI Key | FAQRUJCAUFLERP-UHFFFAOYSA-N |
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| Isomeric SMILES | CC(C)C(=C)CCC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C=O |
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| Average Molecular Weight | 454.739 |
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| Monoisotopic Molecular Weight | 454.38108085 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Steroids and steroid derivatives |
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| Sub Class | Cycloartanols and derivatives |
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| Direct Parent | Cycloartanols and derivatives |
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| Alternative Parents | |
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| Substituents | - Cycloartanol-skeleton
- 9b,19-cyclo-lanostane-skeleton
- Cycloartane-skeleton
- Triterpenoid
- Hydroxysteroid
- 3-hydroxysteroid
- Cyclic alcohol
- Secondary alcohol
- Organooxygen compound
- Alcohol
- Organic oxygen compound
- Carbonyl group
- Aldehyde
- Hydrocarbon derivative
- Organic oxide
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic homopolycyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Ontology | No ontology term |
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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 | Not Available |
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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 | splash10-052r-0002900000-1efe50dc26477ed8998d | 2019-02-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f8j-7009600000-37a451a587f9c32585d0 | 2019-02-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001r-9056200000-0d37f8326a13e5dd642e | 2019-02-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0000900000-1e566f1fe94dee63f772 | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0000900000-b279868f528c0d586592 | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052r-2002900000-733240630e858f752cf7 | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0000900000-704288f722ca04d2c340 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0000900000-f45b2b077a2e28b404da | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-0002900000-1d7021231b5060d67c05 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-053r-9102200000-b5bc05a7315281fb76e5 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9101000000-bdeba48398a76bb183ce | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0api-9300000000-893d3dc3cba5cc516f29 | 2021-10-21 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | Not Available |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | Not Available |
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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 | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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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 | Not Available |
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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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