Record Information |
---|
Version | 1.0 |
---|
Creation Date | 2016-05-27 01:40:22 UTC |
---|
Update Date | 2016-11-09 01:22:31 UTC |
---|
Accession Number | CHEM041723 |
---|
Identification |
---|
Common Name | (22α)-hydroxy-cholestanol |
---|
Class | Small Molecule |
---|
Description | (22α)-hydroxy-cholestanol belongs to dihydroxy bile acids, alcohols and derivatives class of compounds. Those are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups (22α)-hydroxy-cholestanol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). (22α)-hydroxy-cholestanol can be found in a number of food items such as caraway, bayberry, burdock, and cowpea, which makes (22α)-hydroxy-cholestanol a potential biomarker for the consumption of these food products. |
---|
Contaminant Sources | |
---|
Contaminant Type | Not Available |
---|
Chemical Structure | |
---|
Synonyms | Not Available |
---|
Chemical Formula | C27H48O2 |
---|
Average Molecular Mass | 404.679 g/mol |
---|
Monoisotopic Mass | 404.365 g/mol |
---|
CAS Registry Number | Not Available |
---|
IUPAC Name | 14-(3-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-ol |
---|
Traditional Name | 14-(3-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-ol |
---|
SMILES | CC(C)CCC(O)C(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C |
---|
InChI Identifier | InChI=1S/C27H48O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h17-25,28-29H,6-16H2,1-5H3 |
---|
InChI Key | IPYACDRNRIVGLI-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Steroids and steroid derivatives |
---|
Sub Class | Bile acids, alcohols and derivatives |
---|
Direct Parent | Dihydroxy bile acids, alcohols and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Cholesterol-skeleton
- Cholesterol
- Cholestane-skeleton
- Dihydroxy bile acid, alcohol, or derivatives
- 22-hydroxysteroid
- Hydroxysteroid
- 3-hydroxysteroid
- Cyclic alcohol
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic homopolycyclic compound
|
---|
Molecular Framework | Aliphatic homopolycyclic compounds |
---|
External Descriptors | |
---|
Biological Properties |
---|
Status | Detected and Not Quantified |
---|
Origin | Not Available |
---|
Cellular Locations | Not Available |
---|
Biofluid Locations | Not Available |
---|
Tissue Locations | Not Available |
---|
Pathways | Not Available |
---|
Applications | Not Available |
---|
Biological Roles | Not Available |
---|
Chemical Roles | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Appearance | Not Available |
---|
Experimental Properties | Property | Value |
---|
Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
|
---|
Predicted Properties | |
---|
Spectra |
---|
Spectra | Spectrum Type | Description | Splash Key | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-052r-0009200000-100d22d400d781d1856e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05n0-2029100000-dc41a7251ed6692f59de | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a70-4039000000-9490ec91ce1231cded59 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0003900000-ff2356891dc864cf84ce | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udr-1009800000-229e844bf2a310aaa57b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0f79-3049000000-f5076f77ca31e4ce7094 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0cdr-2219300000-e7a35fd24db5f2a821f4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-029i-8329000000-c4304982a82efaa4282f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052g-8910000000-a3e75baeebad012ebbb8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0000900000-82ba826e352c471b5c11 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0001900000-2ee18f79321d6d4f5953 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-0009600000-e0c0c12db6b52d15906e | Spectrum |
|
---|
Toxicity Profile |
---|
Route of Exposure | Not Available |
---|
Mechanism of Toxicity | Not Available |
---|
Metabolism | Not Available |
---|
Toxicity Values | Not Available |
---|
Lethal Dose | Not Available |
---|
Carcinogenicity (IARC Classification) | Not Available |
---|
Uses/Sources | Not Available |
---|
Minimum Risk Level | Not Available |
---|
Health Effects | Not Available |
---|
Symptoms | Not Available |
---|
Treatment | Not Available |
---|
Concentrations |
---|
| Not Available |
---|
External Links |
---|
DrugBank ID | Not Available |
---|
HMDB ID | Not Available |
---|
FooDB ID | FDB030098 |
---|
Phenol Explorer ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
BiGG ID | Not Available |
---|
BioCyc ID | Not Available |
---|
METLIN ID | Not Available |
---|
PDB ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
Chemspider ID | Not Available |
---|
ChEBI ID | Not Available |
---|
PubChem Compound ID | 17896834 |
---|
Kegg Compound ID | Not Available |
---|
YMDB ID | Not Available |
---|
ECMDB ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
MSDS | Not Available |
---|
General References | Not Available |
---|