| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-09-30 23:25:16 UTC |
|---|
| Update Date | 2020-06-04 19:28:38 UTC |
|---|
| BMDB ID | BMDB0006729 |
|---|
| Secondary Accession Numbers | |
|---|
| Metabolite Identification |
|---|
| Common Name | CE(22:4) |
|---|
| Description | CE(22:4) belongs to the class of organic compounds known as cholesteryl esters. Cholesteryl esters are compounds containing an esterified cholestane moiety. Thus, ce(22:4) is considered to be a sterol lipid molecule. CE(22:4) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
|---|
| Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| 22:4 Cholesteryl ester | ChEBI | | Cholesteryl adrenate | ChEBI | | Cholesteryl adrenic acid | Generator | | 22:4 Cholesterol ester | HMDB | | Cholest-5-en-3beta-yl (7Z,10Z,13Z,16Z-docosatetraenoate | HMDB | | Cholest-5-en-3beta-yl (7Z,10Z,13Z,16Z-docosatetraenoic acid | HMDB | | Cholesteryl docosatetraenoate | HMDB | | Cholesteryl docosatetraenoic acid | HMDB | | CE(22:4) | ChEBI |
|
|---|
| Chemical Formula | C49H80O2 |
|---|
| Average Molecular Weight | 701.1583 |
|---|
| Monoisotopic Molecular Weight | 700.615831804 |
|---|
| IUPAC Name | (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate |
|---|
| Traditional Name | 22:4 cholesteryl ester |
|---|
| CAS Registry Number | 14940-92-2 |
|---|
| SMILES | CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]23[H])C1 |
|---|
| InChI Identifier | InChI=1S/C49H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h11-12,14-15,17-18,20-21,30,39-40,42-46H,7-10,13,16,19,22-29,31-38H2,1-6H3/b12-11-,15-14-,18-17-,21-20-/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1 |
|---|
| InChI Key | ITGTXSFLBABXQA-BMURBKCOSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as cholesteryl esters. Cholesteryl esters are compounds containing an esterified cholestane moiety. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Steroids and steroid derivatives |
|---|
| Sub Class | Steroid esters |
|---|
| Direct Parent | Cholesteryl esters |
|---|
| Alternative Parents | |
|---|
| Substituents | - Cholesteryl ester
- Cholesterol
- Cholestane-skeleton
- Delta-5-steroid
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homopolycyclic compound
|
|---|
| Molecular Framework | Aliphatic homopolycyclic compounds |
|---|
| External Descriptors | |
|---|
| Ontology |
|---|
| Status | Detected and Quantified |
|---|
| Origin | |
|---|
| Biofunction | Not Available |
|---|
| Application | Not Available |
|---|
| Cellular locations | - Cell membrane
- Cytoplasm
- Membrane
|
|---|
| Physical Properties |
|---|
| State | Solid |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | |
|---|
