Record Information |
---|
Version | 1.0 |
---|
Creation Date | 2016-05-27 01:41:03 UTC |
---|
Update Date | 2016-11-09 01:22:32 UTC |
---|
Accession Number | CHEM041749 |
---|
Identification |
---|
Common Name | (9S,10E,12Z)-9-hydroperoxy-10,12-octadecadienoate |
---|
Class | Small Molecule |
---|
Description | A monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of 9(S)-HPODE. |
---|
Contaminant Sources | |
---|
Contaminant Type | Not Available |
---|
Chemical Structure | |
---|
Synonyms | Value | Source |
---|
(10E,12Z)-(9S)-9-Hydroperoxyoctadeca-10,12-dienoate | ChEBI | (9S)-Hydroperoxy-(10E,12Z)-octadecadienoate | ChEBI | (9S,10E,12Z)-9-Hydroperoxy-10,12-octadecadienoate | ChEBI | 9(S)-HPOD(1-) | ChEBI | (10E,12Z)-(9S)-9-Hydroperoxyoctadeca-10,12-dienoic acid | Generator | (9S)-Hydroperoxy-(10E,12Z)-octadecadienoic acid | Generator | (9S,10E,12Z)-9-Hydroperoxy-10,12-octadecadienoic acid | Generator | (9S,10E,12Z)-9-Hydroperoxyoctadeca-10,12-dienoate | ChEBI | (9S,10E,12Z)-9-Hydroperoxyoctadeca-10,12-dienoic acid | Generator |
|
---|
Chemical Formula | C18H31O4 |
---|
Average Molecular Mass | 311.443 g/mol |
---|
Monoisotopic Mass | 311.223 g/mol |
---|
CAS Registry Number | Not Available |
---|
IUPAC Name | (9S,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate |
---|
Traditional Name | (9S,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate |
---|
SMILES | [H]\C(CCCCC)=C(/[H])\C(\[H])=C(/[H])[C@]([H])(CCCCCCCC([O-])=O)OO |
---|
InChI Identifier | InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b8-6-,14-11+/t17-/m1/s1 |
---|
InChI Key | JGUNZIWGNMQSBM-UINYOVNOSA-M |
---|
Chemical Taxonomy |
---|
Description | belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Fatty Acyls |
---|
Sub Class | Lineolic acids and derivatives |
---|
Direct Parent | Lineolic acids and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Octadecanoid
- Long-chain fatty acid
- Hydroperoxy fatty acid
- Unsaturated fatty acid
- Fatty acid
- Allylic hydroperoxide
- Hydroperoxide
- Peroxol
- Monocarboxylic acid or derivatives
- Alkyl hydroperoxide
- Carboxylic acid
- Carboxylic acid derivative
- Carbonyl group
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic anion
- Aliphatic acyclic compound
|
---|
Molecular Framework | Aliphatic acyclic 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, Negative | splash10-01ox-0293000000-518cd41397f543578581 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0490000000-fe44022c624c54fdbe1c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-006w-3950000000-a8c22f52a24024af351c | 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 | HMDB0303982 |
---|
FooDB ID | FDB030132 |
---|
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 | 26332052 |
---|
ChEBI ID | 60955 |
---|
PubChem Compound ID | Not Available |
---|
Kegg Compound ID | Not Available |
---|
YMDB ID | Not Available |
---|
ECMDB ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
MSDS | Not Available |
---|
General References | |
---|