Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-11 00:23:09 UTC |
---|
Update Date | 2021-09-26 22:57:02 UTC |
---|
HMDB ID | HMDB0247379 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine |
---|
Description | 3-({3-methyl-1-[(3-methylbutyl)-C-hydroxycarbonimidoyl]butyl}-C-hydroxycarbonimidoyl)oxirane-2-carboxylic acid belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine 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 3-({3-methyl-1-[(3-methylbutyl)-C-hydroxycarbonimidoyl]butyl}-C-hydroxycarbonimidoyl)oxirane-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(n-(3-carboxyoxirane-2-carbonyl)leucyl)isoamylamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine 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. |
---|
Structure | CC(C)CCNC(=O)C(CC(C)C)NC(=O)C1OC1C(O)=O InChI=1S/C15H26N2O5/c1-8(2)5-6-16-13(18)10(7-9(3)4)17-14(19)11-12(22-11)15(20)21/h8-12H,5-7H2,1-4H3,(H,16,18)(H,17,19)(H,20,21) |
---|
Synonyms | Value | Source |
---|
3-({3-methyl-1-[(3-methylbutyl)-C-hydroxycarbonimidoyl]butyl}-C-hydroxycarbonimidoyl)oxirane-2-carboxylate | Generator | 2,3-Epoxysuccinyl-L-leucylamido-3-methylbutane | MeSH | e 64-c | MeSH | e 64C | MeSH | e-64-c | MeSH | e-64C | MeSH | N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine, monosodium salt | MeSH | N-(N-(3-Transcarboxyoxirane-2-carbonyl)-L-leucyl)-3-methylbutylamine | MeSH | N-(N-(L-3-trans-Carboxyoxirane -2-carbonyl)-L-leucyl)isoamylamine | MeSH |
|
---|
Chemical Formula | C15H26N2O5 |
---|
Average Molecular Weight | 314.382 |
---|
Monoisotopic Molecular Weight | 314.184171945 |
---|
IUPAC Name | 3-({3-methyl-1-[(3-methylbutyl)carbamoyl]butyl}carbamoyl)oxirane-2-carboxylic acid |
---|
Traditional Name | 3-({3-methyl-1-[(3-methylbutyl)carbamoyl]butyl}carbamoyl)oxirane-2-carboxylic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(C)CCNC(=O)C(CC(C)C)NC(=O)C1OC1C(O)=O |
---|
InChI Identifier | InChI=1S/C15H26N2O5/c1-8(2)5-6-16-13(18)10(7-9(3)4)17-14(19)11-12(22-11)15(20)21/h8-12H,5-7H2,1-4H3,(H,16,18)(H,17,19)(H,20,21) |
---|
InChI Key | SCMSYZJDIQPSDI-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic acids and derivatives |
---|
Class | Carboxylic acids and derivatives |
---|
Sub Class | Amino acids, peptides, and analogues |
---|
Direct Parent | Leucine and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Leucine or derivatives
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid amide
- Fatty amide
- N-acyl-amine
- Oxirane carboxylic acid
- Fatty acyl
- Oxirane carboxylic acid or derivatives
- Carboxamide group
- Secondary carboxylic acid amide
- Carboxylic acid
- Dialkyl ether
- Oxirane
- Ether
- Monocarboxylic acid or derivatives
- Oxacycle
- Organoheterocyclic compound
- Organopnictogen compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organonitrogen compound
- Organooxygen compound
- Organic nitrogen compound
- Carbonyl group
- Aliphatic heteromonocyclic compound
|
---|
Molecular Framework | Aliphatic heteromonocyclic 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 |
---|
N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,2TMS,isomer #1 | CC(C)CCN(C(=O)C(CC(C)C)NC(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C | 2343.4 | Semi standard non polar | 33892256 | N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,2TMS,isomer #1 | CC(C)CCN(C(=O)C(CC(C)C)NC(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C | 2320.6 | Standard non polar | 33892256 | N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,2TMS,isomer #1 | CC(C)CCN(C(=O)C(CC(C)C)NC(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C | 2866.6 | Standard polar | 33892256 | N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,2TMS,isomer #2 | CC(C)CCNC(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C | 2275.2 | Semi standard non polar | 33892256 | N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,2TMS,isomer #2 | CC(C)CCNC(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C | 2306.9 | Standard non polar | 33892256 | N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,2TMS,isomer #2 | CC(C)CCNC(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C | 2816.2 | Standard polar | 33892256 | N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,2TMS,isomer #3 | CC(C)CCN(C(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C)[Si](C)(C)C | 2332.2 | Semi standard non polar | 33892256 | N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,2TMS,isomer #3 | CC(C)CCN(C(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C)[Si](C)(C)C | 2313.1 | Standard non polar | 33892256 | N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,2TMS,isomer #3 | CC(C)CCN(C(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C)[Si](C)(C)C | 2954.9 | Standard polar | 33892256 | N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,3TMS,isomer #1 | CC(C)CCN(C(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C | 2301.8 | Semi standard non polar | 33892256 | N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,3TMS,isomer #1 | CC(C)CCN(C(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C | 2407.5 | Standard non polar | 33892256 | N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,3TMS,isomer #1 | CC(C)CCN(C(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C | 2583.8 | Standard polar | 33892256 | N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,2TBDMS,isomer #1 | CC(C)CCN(C(=O)C(CC(C)C)NC(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2807.3 | Semi standard non polar | 33892256 | N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,2TBDMS,isomer #1 | CC(C)CCN(C(=O)C(CC(C)C)NC(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2674.6 | Standard non polar | 33892256 | N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,2TBDMS,isomer #1 | CC(C)CCN(C(=O)C(CC(C)C)NC(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3036.6 | Standard polar | 33892256 | N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,2TBDMS,isomer #2 | CC(C)CCNC(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2764.2 | Semi standard non polar | 33892256 | N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,2TBDMS,isomer #2 | CC(C)CCNC(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2669.1 | Standard non polar | 33892256 | N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,2TBDMS,isomer #2 | CC(C)CCNC(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2992.9 | Standard polar | 33892256 | N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,2TBDMS,isomer #3 | CC(C)CCN(C(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2824.2 | Semi standard non polar | 33892256 | N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,2TBDMS,isomer #3 | CC(C)CCN(C(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2674.0 | Standard non polar | 33892256 | N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,2TBDMS,isomer #3 | CC(C)CCN(C(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3104.5 | Standard polar | 33892256 | N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,3TBDMS,isomer #1 | CC(C)CCN(C(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3011.9 | Semi standard non polar | 33892256 | N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,3TBDMS,isomer #1 | CC(C)CCN(C(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2944.8 | Standard non polar | 33892256 | N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,3TBDMS,isomer #1 | CC(C)CCN(C(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2924.5 | Standard polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0udl-6590000000-47512e5661b9946c6969 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine 10V, Positive-QTOF | splash10-014i-4049000000-c693bd68a4b802cb4653 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine 20V, Positive-QTOF | splash10-01w0-9421000000-0cf7bb618b22403891da | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine 40V, Positive-QTOF | splash10-00kf-9100000000-a3dec8ff67745908cffc | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine 10V, Negative-QTOF | splash10-02ai-5936000000-56582e3dcfc992030e9e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine 20V, Negative-QTOF | splash10-001r-7900000000-4e382e5009911772fc87 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine 40V, Negative-QTOF | splash10-0006-9200000000-af6940bf9b6c1d06d991 | 2021-10-12 | Wishart Lab | View Spectrum |
|
---|