Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2014-10-08 15:56:08 UTC |
---|
Update Date | 2022-03-07 03:17:48 UTC |
---|
HMDB ID | HMDB0061863 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | 3-Methyloctadecane |
---|
Description | 3-Methyloctadecane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. 3-Methyloctadecane is possibly neutral. |
---|
Structure | InChI=1S/C19H40/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19(3)5-2/h19H,4-18H2,1-3H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C19H40 |
---|
Average Molecular Weight | 268.5209 |
---|
Monoisotopic Molecular Weight | 268.31300128 |
---|
IUPAC Name | 3-methyloctadecane |
---|
Traditional Name | 3-methyloctadecane |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCCCCCCCCCCCCCCC(C)CC |
---|
InChI Identifier | InChI=1S/C19H40/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19(3)5-2/h19H,4-18H2,1-3H3 |
---|
InChI Key | PGZRTPKNSFMAOP-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. |
---|
Kingdom | Organic compounds |
---|
Super Class | Hydrocarbons |
---|
Class | Saturated hydrocarbons |
---|
Sub Class | Alkanes |
---|
Direct Parent | Branched alkanes |
---|
Alternative Parents | Not Available |
---|
Substituents | - Branched alkane
- Aliphatic acyclic compound
|
---|
Molecular Framework | Aliphatic acyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Not Available | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular 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 |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
---|
Spectra |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 3-Methyloctadecane GC-MS (Non-derivatized) - 70eV, Positive | splash10-07dw-5930000000-6da5c9c1b6268785c515 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Methyloctadecane GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyloctadecane 10V, Positive-QTOF | splash10-014i-0090000000-b46f67f048e02158458f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyloctadecane 20V, Positive-QTOF | splash10-01ba-8970000000-a015e2ef34a1e8b5824d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyloctadecane 40V, Positive-QTOF | splash10-0abc-9100000000-efd23b4c47fd5f1a7a67 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyloctadecane 10V, Negative-QTOF | splash10-014i-0090000000-12f9a18a88ad70114068 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyloctadecane 20V, Negative-QTOF | splash10-014i-0090000000-beedb7072868dfc88f80 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyloctadecane 40V, Negative-QTOF | splash10-0fri-3960000000-0081ec03206096d65731 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyloctadecane 10V, Negative-QTOF | splash10-014i-0090000000-a4259c09321ba8e383f6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyloctadecane 20V, Negative-QTOF | splash10-014i-0090000000-a4259c09321ba8e383f6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyloctadecane 40V, Negative-QTOF | splash10-014i-1690000000-ce590d3bb0323506fbfb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyloctadecane 10V, Positive-QTOF | splash10-014i-3090000000-82774964a48e975999fe | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyloctadecane 20V, Positive-QTOF | splash10-0aor-9120000000-2fa602353b9fed1f62af | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyloctadecane 40V, Positive-QTOF | splash10-0a4l-9000000000-dc90415b7f81f06a6898 | 2021-09-22 | Wishart Lab | View Spectrum |
|
---|
Biological Properties |
---|
Cellular Locations | Not Available |
---|
Biospecimen Locations | |
---|
Tissue Locations | Not Available |
---|
Pathways | |
---|
Normal Concentrations |
---|
| |
Saliva | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Not Specified | Normal | | details |
|
---|
Abnormal Concentrations |
---|
| Not Available |
---|
Associated Disorders and Diseases |
---|
Disease References | None |
---|
Associated OMIM IDs | None |
---|
External Links |
---|
DrugBank ID | Not Available |
---|
Phenol Explorer Compound ID | Not Available |
---|
FooDB ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
Chemspider ID | Not Available |
---|
KEGG Compound ID | Not Available |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
METLIN ID | Not Available |
---|
PubChem Compound | 110905 |
---|
PDB ID | Not Available |
---|
ChEBI ID | 88669 |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
MarkerDB ID | Not Available |
---|
Good Scents ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
Material Safety Data Sheet (MSDS) | Not Available |
---|
General References | - Yu Y, Ma F, Cao Y, Zhang J, Zhang Y, Duan S, Wei Y, Zhu S, Chen N: Structural and functional difference of pheromone binding proteins in discriminating chemicals in the gypsy moth, Lymantria dispar. Int J Biol Sci. 2012;8(7):979-91. doi: 10.7150/ijbs.4557. Epub 2012 Jul 30. [PubMed:22904666 ]
- Karl Eiter, 'Preparation of cis-7,8-epoxy-2-methyloctadecane.' U.S. Patent US3975409, issued July, 1969. [Link]
|
---|