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 07:22:41 UTC |
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Update Date | 2021-09-26 23:01:49 UTC |
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HMDB ID | HMDB0250374 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid |
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Description | 4-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid, also known as 4-cema-benzoyl-glutamic acid, 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 a significant number of articles have been published on 4-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-((2-chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid 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 | CS(=O)(=O)OCCN(CCCl)C1=CC=C(C=C1)C(=O)NC(CCC(O)=O)C(O)=O InChI=1S/C17H23ClN2O8S/c1-29(26,27)28-11-10-20(9-8-18)13-4-2-12(3-5-13)16(23)19-14(17(24)25)6-7-15(21)22/h2-5,14H,6-11H2,1H3,(H,19,23)(H,21,22)(H,24,25) |
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Synonyms | Value | Source |
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4-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamate | Generator | 4-CEMA-benzoyl-glutamic acid | MeSH |
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Chemical Formula | C17H23ClN2O8S |
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Average Molecular Weight | 450.89 |
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Monoisotopic Molecular Weight | 450.0863646 |
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IUPAC Name | 2-({4-[(2-chloroethyl)[2-(methanesulfonyloxy)ethyl]amino]phenyl}formamido)pentanedioic acid |
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Traditional Name | 2-({4-[(2-chloroethyl)[2-(methanesulfonyloxy)ethyl]amino]phenyl}formamido)pentanedioic acid |
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CAS Registry Number | Not Available |
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SMILES | CS(=O)(=O)OCCN(CCCl)C1=CC=C(C=C1)C(=O)NC(CCC(O)=O)C(O)=O |
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InChI Identifier | InChI=1S/C17H23ClN2O8S/c1-29(26,27)28-11-10-20(9-8-18)13-4-2-12(3-5-13)16(23)19-14(17(24)25)6-7-15(21)22/h2-5,14H,6-11H2,1H3,(H,19,23)(H,21,22)(H,24,25) |
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InChI Key | QVWYCTGTGHDWFQ-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
- N-acyl-alpha amino acid or derivatives
- N-acyl-alpha-amino acid
- Hippuric acid
- Hippuric acid or derivatives
- Aminobenzamide
- Aminobenzoic acid or derivatives
- Benzoic acid or derivatives
- Benzamide
- Aniline or substituted anilines
- Dialkylarylamine
- Tertiary aliphatic/aromatic amine
- Benzoyl
- Monocyclic benzene moiety
- Benzenoid
- Dicarboxylic acid or derivatives
- Organosulfonic acid ester
- Sulfonic acid ester
- Methanesulfonate
- Sulfonyl
- Organosulfonic acid or derivatives
- Organic sulfonic acid or derivatives
- Amino acid
- Tertiary amine
- Carboxamide group
- Secondary carboxylic acid amide
- Carboxylic acid
- Alkyl chloride
- Organohalogen compound
- Organochloride
- Organonitrogen compound
- Carbonyl group
- Organooxygen compound
- Organosulfur compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organic nitrogen compound
- Amine
- Alkyl halide
- 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 | |
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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-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(N(CCCl)CCOS(C)(=O)=O)C=C1)[Si](C)(C)C | 3606.6 | Semi standard non polar | 33892256 | 4-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(N(CCCl)CCOS(C)(=O)=O)C=C1)[Si](C)(C)C | 3802.7 | Standard non polar | 33892256 | 4-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(N(CCCl)CCOS(C)(=O)=O)C=C1)[Si](C)(C)C | 4364.9 | Standard polar | 33892256 | 4-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=C(N(CCCl)CCOS(C)(=O)=O)C=C1)[Si](C)(C)C(C)(C)C | 4288.0 | Semi standard non polar | 33892256 | 4-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=C(N(CCCl)CCOS(C)(=O)=O)C=C1)[Si](C)(C)C(C)(C)C | 4547.5 | Standard non polar | 33892256 | 4-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=C(N(CCCl)CCOS(C)(=O)=O)C=C1)[Si](C)(C)C(C)(C)C | 4392.9 | Standard polar | 33892256 |
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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-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0536-2469500000-5047aa9457611b385840 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid GC-MS (TBDMS_2_3) - 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 - 4-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid 10V, Positive-QTOF | splash10-0udi-0104900000-112f0f382b8edc7290c0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid 20V, Positive-QTOF | splash10-0002-9301000000-f84dcb545f3b434ebd15 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid 40V, Positive-QTOF | splash10-0032-3920000000-667ac9c89fe06fed6ffd | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid 10V, Negative-QTOF | splash10-03dj-2007900000-ef13c9e896c3b75e60f4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid 20V, Negative-QTOF | splash10-001i-9000000000-c2fa753da65a4bac80a1 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid 40V, Negative-QTOF | splash10-0006-9500000000-4491cda49507ecfef2bc | 2021-10-12 | Wishart Lab | View Spectrum |
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