Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-11 14:08:15 UTC |
---|
Update Date | 2021-09-26 23:08:57 UTC |
---|
HMDB ID | HMDB0254741 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | Minoxidil sulphate |
---|
Description | Minoxidil sulphate belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group. Based on a literature review a significant number of articles have been published on Minoxidil sulphate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Minoxidil sulphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Minoxidil sulphate 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 | NC1=[N+](OS([O-])(=O)=O)C(N)=NC(=C1)N1CCCCC1 InChI=1S/C9H15N5O4S/c10-7-6-8(13-4-2-1-3-5-13)12-9(11)14(7)18-19(15,16)17/h6H,1-5H2,(H4,10,11,12,15,16,17) |
---|
Synonyms | Value | Source |
---|
Minoxidil sulfate | Generator | Minoxidil sulfuric acid | Generator | Minoxidil sulphuric acid | Generator | Minoxidil sulfate ester | HMDB |
|
---|
Chemical Formula | C9H15N5O4S |
---|
Average Molecular Weight | 289.31 |
---|
Monoisotopic Molecular Weight | 289.084475157 |
---|
IUPAC Name | 2,6-diamino-4-(piperidin-1-yl)-1-(sulfooxy)pyrimidin-1-ium |
---|
Traditional Name | 2,6-diamino-4-(piperidin-1-yl)-1-(sulfooxy)pyrimidin-1-ium |
---|
CAS Registry Number | Not Available |
---|
SMILES | NC1=[N+](OS([O-])(=O)=O)C(N)=NC(=C1)N1CCCCC1 |
---|
InChI Identifier | InChI=1S/C9H15N5O4S/c10-7-6-8(13-4-2-1-3-5-13)12-9(11)14(7)18-19(15,16)17/h6H,1-5H2,(H4,10,11,12,15,16,17) |
---|
InChI Key | OEOLOEUAGSPDLT-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic nitrogen compounds |
---|
Class | Organonitrogen compounds |
---|
Sub Class | Amines |
---|
Direct Parent | Dialkylarylamines |
---|
Alternative Parents | |
---|
Substituents | - Dialkylarylamine
- Aminopyrimidine
- Piperidine
- Pyrimidine
- Imidolactam
- Organic sulfuric acid or derivatives
- Heteroaromatic compound
- Azacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organic zwitterion
- Hydrocarbon derivative
- Primary amine
- Organic oxide
- Organopnictogen compound
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
Minoxidil sulphate,1TMS,isomer #1 | C[Si](C)(C)NC1=CC(N2CCCCC2)=NC(N)=[N+]1OS(=O)(=O)[O-] | 2778.6 | Semi standard non polar | 33892256 | Minoxidil sulphate,1TMS,isomer #1 | C[Si](C)(C)NC1=CC(N2CCCCC2)=NC(N)=[N+]1OS(=O)(=O)[O-] | 2698.6 | Standard non polar | 33892256 | Minoxidil sulphate,1TMS,isomer #1 | C[Si](C)(C)NC1=CC(N2CCCCC2)=NC(N)=[N+]1OS(=O)(=O)[O-] | 4135.4 | Standard polar | 33892256 | Minoxidil sulphate,1TMS,isomer #2 | C[Si](C)(C)NC1=NC(N2CCCCC2)=CC(N)=[N+]1OS(=O)(=O)[O-] | 2763.4 | Semi standard non polar | 33892256 | Minoxidil sulphate,1TMS,isomer #2 | C[Si](C)(C)NC1=NC(N2CCCCC2)=CC(N)=[N+]1OS(=O)(=O)[O-] | 2704.8 | Standard non polar | 33892256 | Minoxidil sulphate,1TMS,isomer #2 | C[Si](C)(C)NC1=NC(N2CCCCC2)=CC(N)=[N+]1OS(=O)(=O)[O-] | 4157.5 | Standard polar | 33892256 | Minoxidil sulphate,2TMS,isomer #1 | C[Si](C)(C)NC1=CC(N2CCCCC2)=NC(N[Si](C)(C)C)=[N+]1OS(=O)(=O)[O-] | 2857.4 | Semi standard non polar | 33892256 | Minoxidil sulphate,2TMS,isomer #1 | C[Si](C)(C)NC1=CC(N2CCCCC2)=NC(N[Si](C)(C)C)=[N+]1OS(=O)(=O)[O-] | 2890.6 | Standard non polar | 33892256 | Minoxidil sulphate,2TMS,isomer #1 | C[Si](C)(C)NC1=CC(N2CCCCC2)=NC(N[Si](C)(C)C)=[N+]1OS(=O)(=O)[O-] | 3808.5 | Standard polar | 33892256 | Minoxidil sulphate,2TMS,isomer #2 | C[Si](C)(C)N(C1=CC(N2CCCCC2)=NC(N)=[N+]1OS(=O)(=O)[O-])[Si](C)(C)C | 2685.5 | Semi standard non polar | 33892256 | Minoxidil sulphate,2TMS,isomer #2 | C[Si](C)(C)N(C1=CC(N2CCCCC2)=NC(N)=[N+]1OS(=O)(=O)[O-])[Si](C)(C)C | 2876.0 | Standard non polar | 33892256 | Minoxidil sulphate,2TMS,isomer #2 | C[Si](C)(C)N(C1=CC(N2CCCCC2)=NC(N)=[N+]1OS(=O)(=O)[O-])[Si](C)(C)C | 4068.5 | Standard polar | 33892256 | Minoxidil sulphate,2TMS,isomer #3 | C[Si](C)(C)N(C1=NC(N2CCCCC2)=CC(N)=[N+]1OS(=O)(=O)[O-])[Si](C)(C)C | 2657.3 | Semi standard non polar | 33892256 | Minoxidil sulphate,2TMS,isomer #3 | C[Si](C)(C)N(C1=NC(N2CCCCC2)=CC(N)=[N+]1OS(=O)(=O)[O-])[Si](C)(C)C | 2882.7 | Standard non polar | 33892256 | Minoxidil sulphate,2TMS,isomer #3 | C[Si](C)(C)N(C1=NC(N2CCCCC2)=CC(N)=[N+]1OS(=O)(=O)[O-])[Si](C)(C)C | 4064.2 | Standard polar | 33892256 | Minoxidil sulphate,3TMS,isomer #1 | C[Si](C)(C)NC1=NC(N2CCCCC2)=CC(N([Si](C)(C)C)[Si](C)(C)C)=[N+]1OS(=O)(=O)[O-] | 2787.9 | Semi standard non polar | 33892256 | Minoxidil sulphate,3TMS,isomer #1 | C[Si](C)(C)NC1=NC(N2CCCCC2)=CC(N([Si](C)(C)C)[Si](C)(C)C)=[N+]1OS(=O)(=O)[O-] | 3069.5 | Standard non polar | 33892256 | Minoxidil sulphate,3TMS,isomer #1 | C[Si](C)(C)NC1=NC(N2CCCCC2)=CC(N([Si](C)(C)C)[Si](C)(C)C)=[N+]1OS(=O)(=O)[O-] | 3625.0 | Standard polar | 33892256 | Minoxidil sulphate,3TMS,isomer #2 | C[Si](C)(C)NC1=CC(N2CCCCC2)=NC(N([Si](C)(C)C)[Si](C)(C)C)=[N+]1OS(=O)(=O)[O-] | 2794.1 | Semi standard non polar | 33892256 | Minoxidil sulphate,3TMS,isomer #2 | C[Si](C)(C)NC1=CC(N2CCCCC2)=NC(N([Si](C)(C)C)[Si](C)(C)C)=[N+]1OS(=O)(=O)[O-] | 3067.0 | Standard non polar | 33892256 | Minoxidil sulphate,3TMS,isomer #2 | C[Si](C)(C)NC1=CC(N2CCCCC2)=NC(N([Si](C)(C)C)[Si](C)(C)C)=[N+]1OS(=O)(=O)[O-] | 3573.5 | Standard polar | 33892256 | Minoxidil sulphate,4TMS,isomer #1 | C[Si](C)(C)N(C1=CC(N2CCCCC2)=NC(N([Si](C)(C)C)[Si](C)(C)C)=[N+]1OS(=O)(=O)[O-])[Si](C)(C)C | 2765.3 | Semi standard non polar | 33892256 | Minoxidil sulphate,4TMS,isomer #1 | C[Si](C)(C)N(C1=CC(N2CCCCC2)=NC(N([Si](C)(C)C)[Si](C)(C)C)=[N+]1OS(=O)(=O)[O-])[Si](C)(C)C | 3246.6 | Standard non polar | 33892256 | Minoxidil sulphate,4TMS,isomer #1 | C[Si](C)(C)N(C1=CC(N2CCCCC2)=NC(N([Si](C)(C)C)[Si](C)(C)C)=[N+]1OS(=O)(=O)[O-])[Si](C)(C)C | 3365.2 | Standard polar | 33892256 | Minoxidil sulphate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC(N2CCCCC2)=NC(N)=[N+]1OS(=O)(=O)[O-] | 2959.8 | Semi standard non polar | 33892256 | Minoxidil sulphate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC(N2CCCCC2)=NC(N)=[N+]1OS(=O)(=O)[O-] | 2944.6 | Standard non polar | 33892256 | Minoxidil sulphate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC(N2CCCCC2)=NC(N)=[N+]1OS(=O)(=O)[O-] | 4216.3 | Standard polar | 33892256 | Minoxidil sulphate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC1=NC(N2CCCCC2)=CC(N)=[N+]1OS(=O)(=O)[O-] | 2946.4 | Semi standard non polar | 33892256 | Minoxidil sulphate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC1=NC(N2CCCCC2)=CC(N)=[N+]1OS(=O)(=O)[O-] | 2948.0 | Standard non polar | 33892256 | Minoxidil sulphate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC1=NC(N2CCCCC2)=CC(N)=[N+]1OS(=O)(=O)[O-] | 4227.7 | Standard polar | 33892256 | Minoxidil sulphate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC(N2CCCCC2)=NC(N[Si](C)(C)C(C)(C)C)=[N+]1OS(=O)(=O)[O-] | 3229.4 | Semi standard non polar | 33892256 | Minoxidil sulphate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC(N2CCCCC2)=NC(N[Si](C)(C)C(C)(C)C)=[N+]1OS(=O)(=O)[O-] | 3383.6 | Standard non polar | 33892256 | Minoxidil sulphate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC(N2CCCCC2)=NC(N[Si](C)(C)C(C)(C)C)=[N+]1OS(=O)(=O)[O-] | 3851.4 | Standard polar | 33892256 | Minoxidil sulphate,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C1=CC(N2CCCCC2)=NC(N)=[N+]1OS(=O)(=O)[O-])[Si](C)(C)C(C)(C)C | 3088.3 | Semi standard non polar | 33892256 | Minoxidil sulphate,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C1=CC(N2CCCCC2)=NC(N)=[N+]1OS(=O)(=O)[O-])[Si](C)(C)C(C)(C)C | 3365.2 | Standard non polar | 33892256 | Minoxidil sulphate,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C1=CC(N2CCCCC2)=NC(N)=[N+]1OS(=O)(=O)[O-])[Si](C)(C)C(C)(C)C | 4083.0 | Standard polar | 33892256 | Minoxidil sulphate,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(C1=NC(N2CCCCC2)=CC(N)=[N+]1OS(=O)(=O)[O-])[Si](C)(C)C(C)(C)C | 3071.9 | Semi standard non polar | 33892256 | Minoxidil sulphate,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(C1=NC(N2CCCCC2)=CC(N)=[N+]1OS(=O)(=O)[O-])[Si](C)(C)C(C)(C)C | 3366.9 | Standard non polar | 33892256 | Minoxidil sulphate,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(C1=NC(N2CCCCC2)=CC(N)=[N+]1OS(=O)(=O)[O-])[Si](C)(C)C(C)(C)C | 4059.7 | Standard polar | 33892256 | Minoxidil sulphate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=NC(N2CCCCC2)=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=[N+]1OS(=O)(=O)[O-] | 3328.6 | Semi standard non polar | 33892256 | Minoxidil sulphate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=NC(N2CCCCC2)=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=[N+]1OS(=O)(=O)[O-] | 3785.0 | Standard non polar | 33892256 | Minoxidil sulphate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=NC(N2CCCCC2)=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=[N+]1OS(=O)(=O)[O-] | 3710.0 | Standard polar | 33892256 | Minoxidil sulphate,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC1=CC(N2CCCCC2)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=[N+]1OS(=O)(=O)[O-] | 3341.7 | Semi standard non polar | 33892256 | Minoxidil sulphate,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC1=CC(N2CCCCC2)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=[N+]1OS(=O)(=O)[O-] | 3784.7 | Standard non polar | 33892256 | Minoxidil sulphate,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC1=CC(N2CCCCC2)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=[N+]1OS(=O)(=O)[O-] | 3669.8 | Standard polar | 33892256 | Minoxidil sulphate,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=CC(N2CCCCC2)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=[N+]1OS(=O)(=O)[O-])[Si](C)(C)C(C)(C)C | 3497.8 | Semi standard non polar | 33892256 | Minoxidil sulphate,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=CC(N2CCCCC2)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=[N+]1OS(=O)(=O)[O-])[Si](C)(C)C(C)(C)C | 4180.2 | Standard non polar | 33892256 | Minoxidil sulphate,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=CC(N2CCCCC2)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=[N+]1OS(=O)(=O)[O-])[Si](C)(C)C(C)(C)C | 3526.2 | Standard polar | 33892256 |
| Show more...
---|
Spectra |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Minoxidil sulphate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-2490000000-d5e048e02f1269d76aaf | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Minoxidil sulphate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-25 | 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 | 4057 |
---|
KEGG Compound ID | Not Available |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | Minoxidil sulfate |
---|
METLIN ID | Not Available |
---|
PubChem Compound | 4202 |
---|
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 ]
|
---|