| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-05-07 19:19:38 UTC |
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| Update date | 2019-11-26 03:21:45 UTC |
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| Primary ID | FDB030471 |
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| Secondary Accession Numbers | |
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| Chemical Information |
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| FooDB Name | 4,4-dimethyl-14α-formyl-5α-cholesta-8-en-3β-ol |
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| Description | 4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8-en-3beta-ol is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. 4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8-en-3beta-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Within the cell, 4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8-en-3beta-ol is primarily located in the membrane (predicted from logP). It can also be found in the extracellular space. |
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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 | C30H50O2 |
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| IUPAC name | (2S,5S,11S,15R)-5-hydroxy-2,6,6,15-tetramethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-11-carbaldehyde |
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| InChI Identifier | InChI=1S/C30H50O2/c1-20(2)9-8-10-21(3)22-14-18-30(19-31)24-11-12-25-27(4,5)26(32)15-16-28(25,6)23(24)13-17-29(22,30)7/h19-22,25-26,32H,8-18H2,1-7H3/t21?,22?,25?,26-,28+,29+,30+/m0/s1 |
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| InChI Key | MKMLAQLNFVFNRK-XQVXCQOBSA-N |
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| Isomeric SMILES | CC(C)CCCC(C)C1CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3 |
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| Average Molecular Weight | 442.7168 |
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| Monoisotopic Molecular Weight | 442.381080844 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six 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 | Triterpenoids |
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| Direct Parent | Triterpenoids |
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| Alternative Parents | |
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| Substituents | - Triterpenoid
- 3-beta-hydroxysteroid
- Hydroxysteroid
- 3-hydroxysteroid
- Steroid
- Cyclic alcohol
- Secondary alcohol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- Alcohol
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic homopolycyclic 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 | 4,4-Dimethyl-14alpha-formyl-5alpha-cholesta-8-en-3beta-ol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0f72-4001910000-d202c5117621762ba6e9 | Spectrum | | Predicted GC-MS | 4,4-Dimethyl-14alpha-formyl-5alpha-cholesta-8-en-3beta-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | 4,4-Dimethyl-14alpha-formyl-5alpha-cholesta-8-en-3beta-ol, 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 | splash10-004l-0002900000-c5715ccffc64d519b56e | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05r3-4219700000-bdb7f7c90f1377b5b590 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pvi-7529500000-6b1ebd28a20918f9df54 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0000900000-849799f7ece1fdb1b84b | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0000900000-0f95ba2b480f6e500e2a | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01oy-0003900000-fccae1ede71347688703 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-2004900000-26276a7033e553566eb9 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052f-9018300000-440683b1bd95816e08b8 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9213000000-8d12fb8709ab4fd35c39 | 2021-09-24 | 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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