| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2015-05-07 18:39:01 UTC |
|---|
| Update date | 2019-11-26 03:21:36 UTC |
|---|
| Primary ID | FDB030118 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Chemical Information |
|---|
| FooDB Name | (3S)-2,3-epoxy-2,3-dihydrosqualene |
|---|
| Description | (3s)-2,3-epoxy-2,3-dihydrosqualene, also known as 2,3-oxidosqualene or (S)-squalene-2,3-epoxide, is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Thus, (3s)-2,3-epoxy-2,3-dihydrosqualene is considered to be an isoprenoid lipid molecule (3s)-2,3-epoxy-2,3-dihydrosqualene is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (3s)-2,3-epoxy-2,3-dihydrosqualene can be found in a number of food items such as garden rhubarb, sourdough, mexican oregano, and red raspberry, which makes (3s)-2,3-epoxy-2,3-dihydrosqualene a potential biomarker for the consumption of these food products (3s)-2,3-epoxy-2,3-dihydrosqualene exists in all eukaryotes, ranging from yeast to humans. |
|---|
| CAS Number | Not Available |
|---|
| Structure | |
|---|
| Synonyms | |
|---|
| Predicted Properties | |
|---|
| Chemical Formula | C30H50O |
|---|
| IUPAC name | (3S)-2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxirane |
|---|
| InChI Identifier | InChI=1S/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3/b25-15+,26-16+,27-20+,28-21+/t29-/m0/s1 |
|---|
| InChI Key | QYIMSPSDBYKPPY-RSKUXYSASA-N |
|---|
| Isomeric SMILES | CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CC[C@@H]1OC1(C)C |
|---|
| Average Molecular Weight | 426.7174 |
|---|
| Monoisotopic Molecular Weight | 426.386166222 |
|---|
| Classification |
|---|
| Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Prenol lipids |
|---|
| Sub Class | Triterpenoids |
|---|
| Direct Parent | Triterpenoids |
|---|
| Alternative Parents | |
|---|
| Substituents | - Triterpenoid
- Oxacycle
- Organoheterocyclic compound
- Ether
- Oxirane
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aliphatic heteromonocyclic compound
|
|---|
| Molecular Framework | Aliphatic heteromonocyclic compounds |
|---|
| External Descriptors | |
|---|
| Ontology |
|---|
| Ontology | No ontology term |
|---|
| Physico-Chemical Properties |
|---|
| Physico-Chemical Properties - Experimental | |
|---|
| Spectra |
|---|
| Spectra | |
|---|
| EI-MS/GC-MS | | Type | Description | Splash Key | View |
|---|
| Predicted GC-MS | (S)-2,3-Epoxysqualene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-01rf-3696400000-dd04dae2363e5ff874a8 | Spectrum | | Predicted GC-MS | (S)-2,3-Epoxysqualene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
|---|
| MS/MS | | Type | Description | Splash Key | View |
|---|
| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0424900000-7fc557d70c5c9e3da792 | 2016-09-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-4859200000-154cc236135feb13b7fe | 2016-09-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gb9-7493000000-f50f29f61b0b15da33f7 | 2016-09-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0000900000-51b63741b5f02135d106 | 2016-09-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-2000900000-5a6929cb0f28227226e9 | 2016-09-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9105300000-2fc6b31bfdb56acb80f9 | 2016-09-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0000900000-590c9e4adfdd12b64d93 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-1101900000-db9a88388cd111945a57 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052u-2339100000-6f4e24f11b72c0cb1c24 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-05rr-4545900000-9f67cba78f15989d34a8 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-066r-5609300000-19d2e2da63dd111fdd58 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-053u-9603000000-d795105f1da47d79c7dd | 2021-09-25 | View Spectrum |
|
|---|
| NMR | Not Available |
|---|
| External Links |
|---|
| ChemSpider ID | Not Available |
|---|
| ChEMBL ID | Not Available |
|---|
| KEGG Compound ID | Not Available |
|---|
| Pubchem Compound ID | Not Available |
|---|
| Pubchem Substance ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| Phenol-Explorer ID | Not Available |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
|---|
| EAFUS ID | Not Available |
|---|
| Dr. Duke ID | Not Available |
|---|
| BIGG ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| HET ID | Not Available |
|---|
| Food Biomarker Ontology | Not Available |
|---|
| VMH ID | Not Available |
|---|
| Flavornet ID | Not Available |
|---|
| GoodScent ID | Not Available |
|---|
| SuperScent ID | Not Available |
|---|
| Wikipedia ID | Not Available |
|---|
| Phenol-Explorer Metabolite ID | Not Available |
|---|
| Duplicate IDS | Not Available |
|---|
| Old DFC IDS | Not Available |
|---|
| Associated Foods |
|---|
|
| Biological Effects and Interactions |
|---|
| Health Effects / Bioactivities | Not Available |
|---|
| Enzymes | Not Available |
|---|
| Pathways | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Biosynthesis | Not Available |
|---|
| Organoleptic Properties |
|---|
| Flavours | Not Available |
|---|
| Files |
|---|
| MSDS | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| General Reference | Not Available |
|---|
| Content Reference | |
|---|
