Record Information |
---|
Version | 1.0 |
---|
Creation date | 2011-09-21 01:37:57 UTC |
---|
Update date | 2015-07-21 06:59:22 UTC |
---|
Primary ID | FDB028323 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | all-trans-13,14-Dihydroretinol |
---|
Description | All-trans-13,14-dihydroretinol, also known as 13,14-dihydro-all-trans-retinol, belongs to the class of organic compounds known as retinoids. These are oxygenated derivatives of 3,7-dimethyl-1-(2,6,6-trimethylcyclohex-1-enyl)nona-1,3,5,7-tetraene and derivatives thereof. Thus, all-trans-13,14-dihydroretinol is considered to be an isoprenoid lipid molecule. All-trans-13,14-dihydroretinol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
---|
CAS Number | 115797-14-3 |
---|
Structure | |
---|
Synonyms | Synonym | Source |
---|
13,14-Dihydroretinol | ChEBI | 13,14-Dihydro-all-trans-retinol | HMDB | 13,14-Dihydro-retinol | HMDB | 13,14-dihydro-Retinol | hmdb | all-trans-13,14-Dihydroretinol | hmdb |
|
---|
Predicted Properties | |
---|
Chemical Formula | C20H32O |
---|
IUPAC name | (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-4,6,8-trien-1-ol |
---|
InChI Identifier | InChI=1S/C20H32O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-12,17,21H,7,10,13-15H2,1-5H3/b9-6+,12-11+,16-8+ |
---|
InChI Key | OVBOQVAIYMSUDT-HRYGCDPOSA-N |
---|
Isomeric SMILES | CC(CCO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C |
---|
Average Molecular Weight | 288.4675 |
---|
Monoisotopic Molecular Weight | 288.245315646 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as retinoids. These are oxygenated derivatives of 3,7-dimethyl-1-(2,6,6-trimethylcyclohex-1-enyl)nona-1,3,5,7-tetraene and derivatives thereof. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Retinoids |
---|
Direct Parent | Retinoids |
---|
Alternative Parents | |
---|
Substituents | - Retinoid skeleton
- Diterpenoid
- Fatty alcohol
- Fatty acyl
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- Aliphatic homomonocyclic compound
|
---|
Molecular Framework | Aliphatic homomonocyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
|
Disposition | Route of exposure: Biological location: Source: |
---|
Process | Naturally occurring process: |
---|
Role | Industrial application: Biological role: |
---|
Physico-Chemical Properties - Experimental |
---|
Physico-Chemical Properties - Experimental | Property | Value | Reference |
---|
Physical state | Solid | |
---|
Physical Description | Not Available | |
---|
Mass Composition | Not Available | |
---|
Melting Point | Not Available | |
---|
Boiling Point | Not Available | |
---|
Experimental Water Solubility | Not Available | |
---|
Experimental logP | Not Available | |
---|
Experimental pKa | Not Available | |
---|
Isoelectric point | Not Available | |
---|
Charge | Not Available | |
---|
Optical Rotation | Not Available | |
---|
Spectroscopic UV Data | Not Available | |
---|
Density | Not Available | |
---|
Refractive Index | Not Available | |
---|
|
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
Predicted GC-MS | all-trans-13,14-Dihydroretinol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-3290000000-50a2d27c4e5b3092828a | Spectrum | Predicted GC-MS | all-trans-13,14-Dihydroretinol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-7259000000-c043fe3a5e5f48c88c48 | Spectrum | Predicted GC-MS | all-trans-13,14-Dihydroretinol, 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 | splash10-0079-1590000000-305f5c3efcc6bbc100d7 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00s9-4920000000-6a12f345df3ddb86a595 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-067r-9710000000-f39cf90bb1534db3c158 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0090000000-f8ae4eefdd8e0d6c6a3c | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4r-0090000000-fa8cc05c3e7e51ea73cb | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-006x-4690000000-a18e2c16a607dab729c0 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0090000000-3ebe1a43ea8596a21475 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4r-0190000000-d4dde516c54806fe814d | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0gbc-2950000000-74b22df066dc0c5110ae | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00dr-1950000000-b7be8f013d56482c890c | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0079-2910000000-343b05ba0dc7811743a1 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01bc-7900000000-5cefb7639e63f6cfeb5a | 2021-09-24 | View Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | 394057 |
---|
ChEMBL ID | Not Available |
---|
KEGG Compound ID | C15492 |
---|
Pubchem Compound ID | 446798 |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB11618 |
---|
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 |
---|
Food | Content Range | Average | Reference |
---|
Food | | | Reference |
---|
|
Biological Effects and Interactions |
---|
Health Effects / Bioactivities | Not Available |
---|
Enzymes | Not Available |
---|
Pathways | |
---|
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 | |
---|