Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2017-08-02 20:48:39 UTC |
---|
Update Date | 2022-03-07 03:18:03 UTC |
---|
HMDB ID | HMDB0094790 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | 2,7-octadienoylglycine |
---|
Description | 2-[(1-hydroxyocta-2,7-dien-1-ylidene)amino]acetic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. 2-[(1-hydroxyocta-2,7-dien-1-ylidene)amino]acetic acid is a moderately basic compound (based on its pKa). |
---|
Structure | InChI=1S/C10H15NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2,6-7H,1,3-5,8H2,(H,11,12)(H,13,14) |
---|
Synonyms | Value | Source |
---|
2-[(1-Hydroxyocta-2,7-dien-1-ylidene)amino]acetate | Generator |
|
---|
Chemical Formula | C10H15NO3 |
---|
Average Molecular Weight | 197.234 |
---|
Monoisotopic Molecular Weight | 197.105193347 |
---|
IUPAC Name | 2-[(1-hydroxyocta-2,7-dien-1-ylidene)amino]acetic acid |
---|
Traditional Name | [(1-hydroxyocta-2,7-dien-1-ylidene)amino]acetic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | OC(=O)CN=C(O)C=CCCCC=C |
---|
InChI Identifier | InChI=1S/C10H15NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2,6-7H,1,3-5,8H2,(H,11,12)(H,13,14) |
---|
InChI Key | XUOFUOHNFITKNA-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic acids and derivatives |
---|
Class | Carboxylic acids and derivatives |
---|
Sub Class | Amino acids, peptides, and analogues |
---|
Direct Parent | N-acyl-alpha amino acids |
---|
Alternative Parents | |
---|
Substituents | - N-acyl-alpha-amino acid
- Carboximidic acid
- Carboximidic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carbonyl group
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Aliphatic acyclic compound
|
---|
Molecular Framework | Aliphatic acyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
2,7-octadienoylglycine,1TMS,isomer #1 | C=CCCCC=CC(O)=NCC(=O)O[Si](C)(C)C | 1796.8 | Semi standard non polar | 33892256 | 2,7-octadienoylglycine,1TMS,isomer #2 | C=CCCCC=CC(=NCC(=O)O)O[Si](C)(C)C | 1836.2 | Semi standard non polar | 33892256 | 2,7-octadienoylglycine,2TMS,isomer #1 | C=CCCCC=CC(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 1864.7 | Semi standard non polar | 33892256 | 2,7-octadienoylglycine,1TBDMS,isomer #1 | C=CCCCC=CC(O)=NCC(=O)O[Si](C)(C)C(C)(C)C | 2006.6 | Semi standard non polar | 33892256 | 2,7-octadienoylglycine,1TBDMS,isomer #2 | C=CCCCC=CC(=NCC(=O)O)O[Si](C)(C)C(C)(C)C | 2064.0 | Semi standard non polar | 33892256 | 2,7-octadienoylglycine,2TBDMS,isomer #1 | C=CCCCC=CC(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2277.5 | Semi standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 2,7-octadienoylglycine GC-MS (Non-derivatized) - 70eV, Positive | splash10-00fu-9700000000-c52ccd4c113d21b8d5ac | 2017-09-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,7-octadienoylglycine GC-MS (2 TMS) - 70eV, Positive | splash10-0fmi-9242000000-baddd55d5c8f8edba2c8 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,7-octadienoylglycine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,7-octadienoylglycine 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 - 2,7-octadienoylglycine 10V, Negative-QTOF | splash10-0002-0900000000-0bd63c85d50fb8288034 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,7-octadienoylglycine 20V, Negative-QTOF | splash10-006t-6900000000-5ba615d2249694f63814 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,7-octadienoylglycine 40V, Negative-QTOF | splash10-00di-9100000000-662a1dda4924f95319c2 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,7-octadienoylglycine 10V, Positive-QTOF | splash10-00dj-9600000000-e9ae100de602588d708d | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,7-octadienoylglycine 20V, Positive-QTOF | splash10-00di-9100000000-ae4943e73fdd925a8793 | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,7-octadienoylglycine 40V, Positive-QTOF | splash10-0adi-9000000000-a9b37cceacc8c263273a | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,7-octadienoylglycine 10V, Positive-QTOF | splash10-0032-9300000000-a03073897b451ddce6a5 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,7-octadienoylglycine 20V, Positive-QTOF | splash10-0a4i-9100000000-fafb3dac8633b3493b0c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,7-octadienoylglycine 40V, Positive-QTOF | splash10-0693-9000000000-c470665f1780558277f0 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,7-octadienoylglycine 10V, Negative-QTOF | splash10-00ba-2900000000-c314287afebfaaffbc4f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,7-octadienoylglycine 20V, Negative-QTOF | splash10-00di-9500000000-46440c7db84e679a4306 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,7-octadienoylglycine 40V, Negative-QTOF | splash10-0avl-9200000000-ed3f51ead820eb60ea54 | 2021-09-24 | Wishart Lab | View Spectrum |
|
---|