Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 21:43:27 UTC |
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Update Date | 2021-09-26 22:52:24 UTC |
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HMDB ID | HMDB0244575 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester |
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Description | 2-({2-[(acetyloxy)methoxy]-2-oxoethyl}[2-(2-{2-[bis(carboxymethyl)amino]phenoxy}ethoxy)phenyl]amino)acetic acid belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. Based on a literature review very few articles have been published on 2-({2-[(acetyloxy)methoxy]-2-oxoethyl}[2-(2-{2-[bis(carboxymethyl)amino]phenoxy}ethoxy)phenyl]amino)acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2-bis(2-aminophenoxy)ethane n,n,n',n'-tetraacetic acid acetoxymethyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl 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 | CC(=O)OCOC(=O)CN(CC(O)=O)C1=CC=CC=C1OCCOC1=CC=CC=C1N(CC(O)=O)CC(O)=O InChI=1S/C25H28N2O12/c1-17(28)38-16-39-25(35)15-27(14-24(33)34)19-7-3-5-9-21(19)37-11-10-36-20-8-4-2-6-18(20)26(12-22(29)30)13-23(31)32/h2-9H,10-16H2,1H3,(H,29,30)(H,31,32)(H,33,34) |
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Synonyms | Value | Source |
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2-({2-[(acetyloxy)methoxy]-2-oxoethyl}[2-(2-{2-[bis(carboxymethyl)amino]phenoxy}ethoxy)phenyl]amino)acetate | Generator | 1,2-Bis(2-aminophenoxy)ethane N,N,n',n'-tetraacetate acetoxymethyl ester | Generator | BAPTA-am | MeSH | 1,2-Bis(O-aminophenoxy)ethane N,N,n',n'-tetraacetic acid acetoxymethyl ester | MeSH |
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Chemical Formula | C25H28N2O12 |
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Average Molecular Weight | 548.501 |
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Monoisotopic Molecular Weight | 548.16422435 |
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IUPAC Name | 2-({2-[(acetyloxy)methoxy]-2-oxoethyl}[2-(2-{2-[bis(carboxymethyl)amino]phenoxy}ethoxy)phenyl]amino)acetic acid |
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Traditional Name | ({2-[(acetyloxy)methoxy]-2-oxoethyl}[2-(2-{2-[bis(carboxymethyl)amino]phenoxy}ethoxy)phenyl]amino)acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OCOC(=O)CN(CC(O)=O)C1=CC=CC=C1OCCOC1=CC=CC=C1N(CC(O)=O)CC(O)=O |
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InChI Identifier | InChI=1S/C25H28N2O12/c1-17(28)38-16-39-25(35)15-27(14-24(33)34)19-7-3-5-9-21(19)37-11-10-36-20-8-4-2-6-18(20)26(12-22(29)30)13-23(31)32/h2-9H,10-16H2,1H3,(H,29,30)(H,31,32)(H,33,34) |
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InChI Key | ZYOUCRHWAYJCPN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. |
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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 | Pentacarboxylic acids and derivatives |
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Direct Parent | Pentacarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Pentacarboxylic acid or derivatives
- Alpha-amino acid ester
- Alpha-amino acid
- Alpha-amino acid or derivatives
- Aminophenyl ether
- Phenoxy compound
- Phenol ether
- Tertiary aliphatic/aromatic amine
- Dialkylarylamine
- Aniline or substituted anilines
- Alkyl aryl ether
- Acylal
- Benzenoid
- Monocyclic benzene moiety
- Tertiary amine
- Amino acid
- Amino acid or derivatives
- Carboxylic acid ester
- Acetal
- Ether
- Carboxylic acid
- Hydrocarbon derivative
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- Amine
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Organic oxide
- 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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester | CC(=O)OCOC(=O)CN(CC(O)=O)C1=CC=CC=C1OCCOC1=CC=CC=C1N(CC(O)=O)CC(O)=O | 4542.5 | Standard polar | 33892256 | 1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester | CC(=O)OCOC(=O)CN(CC(O)=O)C1=CC=CC=C1OCCOC1=CC=CC=C1N(CC(O)=O)CC(O)=O | 3669.6 | Standard non polar | 33892256 | 1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester | CC(=O)OCOC(=O)CN(CC(O)=O)C1=CC=CC=C1OCCOC1=CC=CC=C1N(CC(O)=O)CC(O)=O | 4235.0 | Semi standard non 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 - 1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester GC-MS (TMS_3_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester GC-MS (TBDMS_3_1) - 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 - 1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester 10V, Positive-QTOF | splash10-0pb9-1105930000-5856c9ea034d4180157e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester 20V, Positive-QTOF | splash10-0f6x-1011900000-6ba37de8b655cf662e6e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester 40V, Positive-QTOF | splash10-0006-1952300000-476270ef5d65871fd14c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester 10V, Negative-QTOF | splash10-0aba-3015940000-447fb74282f1735e5bcd | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester 20V, Negative-QTOF | splash10-076r-3022900000-08e70bff8e3fc5d865f8 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester 40V, Negative-QTOF | splash10-0ab9-9458000000-866c615bd54482f0607d | 2021-10-12 | Wishart Lab | View Spectrum |
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