Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-11 04:06:59 UTC |
---|
Update Date | 2021-09-26 23:00:35 UTC |
---|
HMDB ID | HMDB0249600 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | Captopril disulfide |
---|
Description | Captopril disulfide 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 a significant number of articles have been published on Captopril disulfide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Captopril disulfide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Captopril disulfide 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(CSSCC(C)C(=O)N1CCCC1C(O)=O)C(=O)N1CCCC1C(O)=O InChI=1S/C18H28N2O6S2/c1-11(15(21)19-7-3-5-13(19)17(23)24)9-27-28-10-12(2)16(22)20-8-4-6-14(20)18(25)26/h11-14H,3-10H2,1-2H3,(H,23,24)(H,25,26) |
---|
Synonyms | Value | Source |
---|
Captopril disulphide | Generator |
|
---|
Chemical Formula | C18H28N2O6S2 |
---|
Average Molecular Weight | 432.55 |
---|
Monoisotopic Molecular Weight | 432.138878978 |
---|
IUPAC Name | 1-(3-{[3-(2-carboxypyrrolidin-1-yl)-2-methyl-3-oxopropyl]disulfanyl}-2-methylpropanoyl)pyrrolidine-2-carboxylic acid |
---|
Traditional Name | 1-(3-{[3-(2-carboxypyrrolidin-1-yl)-2-methyl-3-oxopropyl]disulfanyl}-2-methylpropanoyl)pyrrolidine-2-carboxylic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(CSSCC(C)C(=O)N1CCCC1C(O)=O)C(=O)N1CCCC1C(O)=O |
---|
InChI Identifier | InChI=1S/C18H28N2O6S2/c1-11(15(21)19-7-3-5-13(19)17(23)24)9-27-28-10-12(2)16(22)20-8-4-6-14(20)18(25)26/h11-14H,3-10H2,1-2H3,(H,23,24)(H,25,26) |
---|
InChI Key | ZWKRXBCJAUKDCI-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
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. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic acids and derivatives |
---|
Class | Carboxylic acids and derivatives |
---|
Sub Class | Amino acids, peptides, and analogues |
---|
Direct Parent | N-acyl-alpha amino acids |
---|
Alternative Parents | |
---|
Substituents | - N-acyl-alpha-amino acid
- Proline or derivatives
- N-acylpyrrolidine
- Pyrrolidine carboxylic acid
- Pyrrolidine carboxylic acid or derivatives
- Dicarboxylic acid or derivatives
- Pyrrolidine
- Tertiary carboxylic acid amide
- Carboxamide group
- Organic disulfide
- Dialkyldisulfide
- Sulfenyl compound
- Azacycle
- Carboxylic acid
- Organoheterocyclic compound
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- 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 | | Show more...
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized | Show more...
---|
Spectra |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Captopril disulfide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-6933000000-301df03ee08eb041b078 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Captopril disulfide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Captopril disulfide GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Captopril disulfide GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Captopril disulfide GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Captopril disulfide GC-MS (TBDMS_2_1) - 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 - Captopril disulfide 10V, Positive-QTOF | splash10-014r-3309800000-885ff868d650b805eb1b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Captopril disulfide 20V, Positive-QTOF | splash10-01ba-6975200000-f879e729d0837cae7cc2 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Captopril disulfide 40V, Positive-QTOF | splash10-00di-9300000000-8d725a8e52cbfd9aa99b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Captopril disulfide 10V, Negative-QTOF | splash10-001i-0310900000-81096187f9e269790990 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Captopril disulfide 20V, Negative-QTOF | splash10-0230-2921200000-a0e19cf62d6b27da87c5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Captopril disulfide 40V, Negative-QTOF | splash10-03di-4910000000-06795b337a288fe14498 | 2021-10-12 | Wishart Lab | View Spectrum |
| Show more...
---|
Biological Properties |
---|
Cellular Locations | Not Available |
---|
Biospecimen Locations | |
---|
Tissue Locations | Not Available |
---|
Pathways | |
---|
Normal Concentrations |
---|
| |
Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
|
---|
Abnormal Concentrations |
---|
| Not Available |
---|
Associated Disorders and Diseases |
---|
Disease References | None |
---|
Associated OMIM IDs | None |
---|
External Links |
---|
DrugBank ID | Not Available |
---|
Phenol Explorer Compound ID | Not Available |
---|
FooDB ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
Chemspider ID | 11561204 |
---|
KEGG Compound ID | Not Available |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
METLIN ID | Not Available |
---|
PubChem Compound | 12797285 |
---|
PDB ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
MarkerDB ID | Not Available |
---|
Good Scents ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
Material Safety Data Sheet (MSDS) | Not Available |
---|
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 ]
|
---|