| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2010-04-08 22:13:09 UTC |
|---|
| Update date | 2019-11-26 03:14:56 UTC |
|---|
| Primary ID | FDB017536 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Chemical Information |
|---|
| FooDB Name | Panaxatriol |
|---|
| Description | Panaxatriol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Panaxatriol. |
|---|
| CAS Number | Not Available |
|---|
| Structure | |
|---|
| Synonyms | |
|---|
| Predicted Properties | |
|---|
| Chemical Formula | C30H52O4 |
|---|
| IUPAC name | 2,6,6,10,11-pentamethyl-14-(2,6,6-trimethyloxan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,8,16-triol |
|---|
| InChI Identifier | InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3 |
|---|
| InChI Key | QFJUYMMIBFBOJY-UHFFFAOYSA-N |
|---|
| Isomeric SMILES | CC12CCC(C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C)C1(C)CCCC(C)(C)O1 |
|---|
| Average Molecular Weight | 476.7315 |
|---|
| Monoisotopic Molecular Weight | 476.386560152 |
|---|
| 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
- 3-hydroxysteroid
- 12-hydroxysteroid
- 6-hydroxysteroid
- Hydroxysteroid
- Steroid
- Oxane
- Cyclic alcohol
- Secondary alcohol
- Dialkyl ether
- Ether
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- Aliphatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aliphatic heteropolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Ontology |
|---|
|
| Disposition | Route of exposure: Biological location: Source: |
|---|
| Process | Naturally occurring process: |
|---|
| Role | Industrial application: Biological role: |
|---|
| Physico-Chemical Properties |
|---|
| Physico-Chemical Properties - Experimental | |
|---|
| Spectra |
|---|
| Spectra | |
|---|
| EI-MS/GC-MS | | Type | Description | Splash Key | View |
|---|
| Predicted GC-MS | Panaxatriol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03ei-1121900000-adbd038c291ec781e825 | Spectrum | | Predicted GC-MS | Panaxatriol, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-004i-2001029000-df0a5af6b69c89e7201f | Spectrum | | Predicted GC-MS | Panaxatriol, 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 | splash10-0a4l-0000900000-4b3f6574a373023ba0d0 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-054x-5005900000-0a5c39d96fd3f64224a4 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004l-6156900000-ce0f57315c84d5f56219 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0000900000-2b8f18115e339182ceeb | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a6r-2001900000-3f4bf9f77dcba8392396 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4r-8009800000-7a464a30fbcda04c03a2 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0001900000-22be9c698de518a123e9 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a6u-1311900000-6322917bb5a0607d278c | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9814000000-cc8a082fb8bf88d39498 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0000900000-9871cb200f8d99e952cb | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0000900000-f0dbbe6e23aebf4fc58d | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-0000900000-cb78a87a66288f722819 | 2021-09-24 | View Spectrum |
|
|---|
| NMR | Not Available |
|---|
| External Links |
|---|
| ChemSpider ID | 291218 |
|---|
| ChEMBL ID | CHEMBL1991592 |
|---|
| KEGG Compound ID | Not Available |
|---|
| Pubchem Compound ID | 328779 |
|---|
| Pubchem Substance ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| Phenol-Explorer ID | Not Available |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | HMDB38244 |
|---|
| CRC / DFC (Dictionary of Food Compounds) ID | JXD89-T:KYG74-S |
|---|
| 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 | Panaxatriol |
|---|
| 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 | |
|---|
