Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 07:51:54 UTC |
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Update Date | 2021-09-26 23:02:24 UTC |
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HMDB ID | HMDB0250759 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | L-Glutamic acid 5-benzyl ester |
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Description | L-Glutamic acid 5-benzyl ester, also known as PBLG polymer or poly(benzyl L-glutamate), belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on L-Glutamic acid 5-benzyl ester. This compound has been identified in human blood as reported by (PMID: 31557052 ). L-glutamic acid 5-benzyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically L-Glutamic acid 5-benzyl ester is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | NC(CCC(=O)OCC1=CC=CC=C1)C(O)=O InChI=1S/C12H15NO4/c13-10(12(15)16)6-7-11(14)17-8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,15,16) |
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Synonyms | Value | Source |
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L-Glutamate 5-benzyl ester | Generator | 2-Amino-5-(benzyloxy)-5-oxopentanoate | HMDB | PBLG Polymer | HMDB | Poly(benzyl L-glutamate) | HMDB | Poly(gamma-benzyl-alpha-L-glutamate) | HMDB | Poly-gamma-benzyl-L-glutamate | HMDB |
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Chemical Formula | C12H15NO4 |
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Average Molecular Weight | 237.255 |
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Monoisotopic Molecular Weight | 237.100107967 |
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IUPAC Name | 2-amino-5-(benzyloxy)-5-oxopentanoic acid |
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Traditional Name | 2-amino-5-(benzyloxy)-5-oxopentanoic acid |
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CAS Registry Number | Not Available |
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SMILES | NC(CCC(=O)OCC1=CC=CC=C1)C(O)=O |
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InChI Identifier | InChI=1S/C12H15NO4/c13-10(12(15)16)6-7-11(14)17-8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,15,16) |
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InChI Key | BGGHCRNCRWQABU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
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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 | Glutamic acid and derivatives |
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Alternative Parents | |
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Substituents | - Glutamic acid or derivatives
- Alpha-amino acid
- Benzyloxycarbonyl
- Fatty acid ester
- Monocyclic benzene moiety
- Fatty acyl
- Benzenoid
- Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Amino acid
- Carboxylic acid
- Organic nitrogen compound
- Organonitrogen compound
- Primary aliphatic amine
- Organooxygen compound
- Primary amine
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organopnictogen compound
- Organic oxygen compound
- Amine
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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L-Glutamic acid 5-benzyl ester,2TMS,isomer #1 | C[Si](C)(C)NC(CCC(=O)OCC1=CC=CC=C1)C(=O)O[Si](C)(C)C | 2110.8 | Semi standard non polar | 33892256 | L-Glutamic acid 5-benzyl ester,2TMS,isomer #1 | C[Si](C)(C)NC(CCC(=O)OCC1=CC=CC=C1)C(=O)O[Si](C)(C)C | 2108.9 | Standard non polar | 33892256 | L-Glutamic acid 5-benzyl ester,2TMS,isomer #1 | C[Si](C)(C)NC(CCC(=O)OCC1=CC=CC=C1)C(=O)O[Si](C)(C)C | 2577.3 | Standard polar | 33892256 | L-Glutamic acid 5-benzyl ester,2TMS,isomer #2 | C[Si](C)(C)N(C(CCC(=O)OCC1=CC=CC=C1)C(=O)O)[Si](C)(C)C | 2312.3 | Semi standard non polar | 33892256 | L-Glutamic acid 5-benzyl ester,2TMS,isomer #2 | C[Si](C)(C)N(C(CCC(=O)OCC1=CC=CC=C1)C(=O)O)[Si](C)(C)C | 2176.3 | Standard non polar | 33892256 | L-Glutamic acid 5-benzyl ester,2TMS,isomer #2 | C[Si](C)(C)N(C(CCC(=O)OCC1=CC=CC=C1)C(=O)O)[Si](C)(C)C | 2770.6 | Standard polar | 33892256 | L-Glutamic acid 5-benzyl ester,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C(CCC(=O)OCC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C | 2286.9 | Semi standard non polar | 33892256 | L-Glutamic acid 5-benzyl ester,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C(CCC(=O)OCC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C | 2218.5 | Standard non polar | 33892256 | L-Glutamic acid 5-benzyl ester,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C(CCC(=O)OCC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C | 2505.8 | Standard polar | 33892256 | L-Glutamic acid 5-benzyl ester,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)OCC1=CC=CC=C1 | 2261.5 | Semi standard non polar | 33892256 | L-Glutamic acid 5-benzyl ester,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)OCC1=CC=CC=C1 | 2235.2 | Standard non polar | 33892256 | L-Glutamic acid 5-benzyl ester,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)OCC1=CC=CC=C1 | 3090.0 | Standard polar | 33892256 | L-Glutamic acid 5-benzyl ester,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(CCC(=O)OCC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C | 2554.3 | Semi standard non polar | 33892256 | L-Glutamic acid 5-benzyl ester,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(CCC(=O)OCC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C | 2504.7 | Standard non polar | 33892256 | L-Glutamic acid 5-benzyl ester,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(CCC(=O)OCC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C | 2801.3 | Standard polar | 33892256 | L-Glutamic acid 5-benzyl ester,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C(CCC(=O)OCC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C | 2754.3 | Semi standard non polar | 33892256 | L-Glutamic acid 5-benzyl ester,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C(CCC(=O)OCC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C | 2560.6 | Standard non polar | 33892256 | L-Glutamic acid 5-benzyl ester,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C(CCC(=O)OCC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C | 2896.6 | Standard polar | 33892256 | L-Glutamic acid 5-benzyl ester,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)OCC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2967.6 | Semi standard non polar | 33892256 | L-Glutamic acid 5-benzyl ester,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)OCC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2779.1 | Standard non polar | 33892256 | L-Glutamic acid 5-benzyl ester,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)OCC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2796.8 | Standard 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 - L-Glutamic acid 5-benzyl ester GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9100000000-f4acc7f9c98092a6790e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - L-Glutamic acid 5-benzyl ester GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - L-Glutamic acid 5-benzyl ester GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - L-Glutamic acid 5-benzyl ester GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - L-Glutamic acid 5-benzyl ester GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - L-Glutamic acid 5-benzyl ester GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | 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 - L-Glutamic acid 5-benzyl ester 10V, Positive-QTOF | splash10-000i-3490000000-adfa318b11fd53d8a049 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - L-Glutamic acid 5-benzyl ester 20V, Positive-QTOF | splash10-0006-9300000000-bd82a72cadd7efb4442e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - L-Glutamic acid 5-benzyl ester 40V, Positive-QTOF | splash10-0006-9000000000-67f14f31b90cd44be436 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - L-Glutamic acid 5-benzyl ester 10V, Negative-QTOF | splash10-03fr-1900000000-7fb78b58939d04df88f7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - L-Glutamic acid 5-benzyl ester 20V, Negative-QTOF | splash10-03kc-6900000000-6545f174454f750d708f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - L-Glutamic acid 5-benzyl ester 40V, Negative-QTOF | splash10-0006-9100000000-85cb0ce0eb5d6bde06df | 2021-10-12 | 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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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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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 | 86137 |
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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 | 95441 |
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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 | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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