Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2017-08-02 20:48:58 UTC |
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Update Date | 2022-03-07 03:18:03 UTC |
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HMDB ID | HMDB0094797 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4,7-octadienoylglycine |
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Description | 4,7-octadienoylglycine 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. Based on a literature review very few articles have been published on 4,7-octadienoylglycine. |
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Structure | InChI=1S/C10H15NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2,4-5H,1,3,6-8H2,(H,11,12)(H,13,14) |
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Synonyms | Value | Source |
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2-[(1-Hydroxyocta-4,7-dien-1-ylidene)amino]acetate | HMDB |
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Chemical Formula | C10H15NO3 |
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Average Molecular Weight | 197.234 |
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Monoisotopic Molecular Weight | 197.105193347 |
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IUPAC Name | 2-[(1-hydroxyocta-4,7-dien-1-ylidene)amino]acetic acid |
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Traditional Name | [(1-hydroxyocta-4,7-dien-1-ylidene)amino]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)CN=C(O)CCC=CCC=C |
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InChI Identifier | InChI=1S/C10H15NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2,4-5H,1,3,6-8H2,(H,11,12)(H,13,14) |
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InChI Key | LHRZHKACFRCJHF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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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. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | N-acyl-alpha amino acids |
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Alternative Parents | |
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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
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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4,7-octadienoylglycine,1TMS,isomer #1 | C=CCC=CCCC(O)=NCC(=O)O[Si](C)(C)C | 1708.4 | Semi standard non polar | 33892256 | 4,7-octadienoylglycine,1TMS,isomer #2 | C=CCC=CCCC(=NCC(=O)O)O[Si](C)(C)C | 1782.2 | Semi standard non polar | 33892256 | 4,7-octadienoylglycine,2TMS,isomer #1 | C=CCC=CCCC(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 1782.2 | Semi standard non polar | 33892256 | 4,7-octadienoylglycine,1TBDMS,isomer #1 | C=CCC=CCCC(O)=NCC(=O)O[Si](C)(C)C(C)(C)C | 1927.6 | Semi standard non polar | 33892256 | 4,7-octadienoylglycine,1TBDMS,isomer #2 | C=CCC=CCCC(=NCC(=O)O)O[Si](C)(C)C(C)(C)C | 1994.7 | Semi standard non polar | 33892256 | 4,7-octadienoylglycine,2TBDMS,isomer #1 | C=CCC=CCCC(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2190.7 | Semi standard non polar | 33892256 |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 4,7-octadienoylglycine GC-MS (Non-derivatized) - 70eV, Positive | splash10-00dm-9400000000-f9d5e57cc917237e4124 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4,7-octadienoylglycine GC-MS (2 TMS) - 70eV, Positive | splash10-00vi-9121000000-30322e1aa6250aecf75a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4,7-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 |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,7-octadienoylglycine 10V, Negative-QTOF | splash10-0002-0900000000-3565763169084779648c | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,7-octadienoylglycine 20V, Negative-QTOF | splash10-006t-3900000000-ca3288aac641a52b4e42 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,7-octadienoylglycine 40V, Negative-QTOF | splash10-00dl-9100000000-7beccce869c86dd29b88 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,7-octadienoylglycine 10V, Positive-QTOF | splash10-00dj-9600000000-b04048050db02f5dd5b7 | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,7-octadienoylglycine 20V, Positive-QTOF | splash10-00fr-9100000000-ccee30eca57a6a6a859d | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,7-octadienoylglycine 40V, Positive-QTOF | splash10-0adi-9000000000-91b9ab113ce503fa58a1 | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,7-octadienoylglycine 10V, Negative-QTOF | splash10-00ba-2900000000-336b1b0dc4c5bf057412 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,7-octadienoylglycine 20V, Negative-QTOF | splash10-00di-9700000000-6b277e5e4181efce5419 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,7-octadienoylglycine 40V, Negative-QTOF | splash10-0avi-9300000000-ed348af17be06061664e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,7-octadienoylglycine 10V, Positive-QTOF | splash10-005a-9400000000-e39b182f3c9f44f0f852 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,7-octadienoylglycine 20V, Positive-QTOF | splash10-0532-9000000000-6aee20f731c6c1807d53 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,7-octadienoylglycine 40V, Positive-QTOF | splash10-014i-9000000000-b166b2efb24d084f07dc | 2021-09-25 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Urine | Detected but not Quantified | Not Quantified | Adult (24-38years old) | Not Specified | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | Not Available |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | Not Available |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | Not Available |
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