Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-10 23:49:11 UTC |
---|
Update Date | 2021-09-26 22:56:06 UTC |
---|
HMDB ID | HMDB0246806 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | 5-Hydroxymebendazole |
---|
Description | 5-Hydroxymebendazole, also known as compound 86-162, belongs to the class of organic compounds known as 2-benzimidazolylcarbamic acid esters. These are aromatic heteropolycyclic compounds that contain a carbamic acid ester group, which is N-linked to the C2-atom of a benzimidazole moiety. Based on a literature review a small amount of articles have been published on 5-Hydroxymebendazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-hydroxymebendazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-Hydroxymebendazole 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 | COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(O)C1=CC=CC=C1 InChI=1S/C16H15N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9,14,20H,1H3,(H2,17,18,19,21) |
---|
Synonyms | Value | Source |
---|
Compound 86-162 | HMDB | Methyl 5(6)-(alpha-hydroxyphenylmethyl)benzimidazole-2-carbamate | HMDB |
|
---|
Chemical Formula | C16H15N3O3 |
---|
Average Molecular Weight | 297.314 |
---|
Monoisotopic Molecular Weight | 297.111341355 |
---|
IUPAC Name | methyl N-{6-[hydroxy(phenyl)methyl]-1H-1,3-benzodiazol-2-yl}carbamate |
---|
Traditional Name | methyl N-{5-[hydroxy(phenyl)methyl]-3H-1,3-benzodiazol-2-yl}carbamate |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(O)C1=CC=CC=C1 |
---|
InChI Identifier | InChI=1S/C16H15N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9,14,20H,1H3,(H2,17,18,19,21) |
---|
InChI Key | IIQKUGXEGMZCLE-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as 2-benzimidazolylcarbamic acid esters. These are aromatic heteropolycyclic compounds that contain a carbamic acid ester group, which is N-linked to the C2-atom of a benzimidazole moiety. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Benzimidazoles |
---|
Sub Class | 2-benzimidazolylcarbamic acid esters |
---|
Direct Parent | 2-benzimidazolylcarbamic acid esters |
---|
Alternative Parents | |
---|
Substituents | - 2-benzimidazolylcarbamic acid ester
- Monocyclic benzene moiety
- Benzenoid
- Azole
- Imidazole
- Carbamic acid ester
- Heteroaromatic compound
- Secondary alcohol
- Carbonic acid derivative
- Azacycle
- Organic oxygen compound
- Aromatic alcohol
- Alcohol
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic 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 |
---|
5-Hydroxymebendazole,2TMS,isomer #1 | COC(=O)N(C1=NC2=CC=C(C(O[Si](C)(C)C)C3=CC=CC=C3)C=C2[NH]1)[Si](C)(C)C | 2595.6 | Semi standard non polar | 33892256 | 5-Hydroxymebendazole,2TMS,isomer #1 | COC(=O)N(C1=NC2=CC=C(C(O[Si](C)(C)C)C3=CC=CC=C3)C=C2[NH]1)[Si](C)(C)C | 2417.2 | Standard non polar | 33892256 | 5-Hydroxymebendazole,2TMS,isomer #1 | COC(=O)N(C1=NC2=CC=C(C(O[Si](C)(C)C)C3=CC=CC=C3)C=C2[NH]1)[Si](C)(C)C | 3438.2 | Standard polar | 33892256 | 5-Hydroxymebendazole,2TMS,isomer #2 | COC(=O)NC1=NC2=CC=C(C(O[Si](C)(C)C)C3=CC=CC=C3)C=C2N1[Si](C)(C)C | 2680.4 | Semi standard non polar | 33892256 | 5-Hydroxymebendazole,2TMS,isomer #2 | COC(=O)NC1=NC2=CC=C(C(O[Si](C)(C)C)C3=CC=CC=C3)C=C2N1[Si](C)(C)C | 2408.7 | Standard non polar | 33892256 | 5-Hydroxymebendazole,2TMS,isomer #2 | COC(=O)NC1=NC2=CC=C(C(O[Si](C)(C)C)C3=CC=CC=C3)C=C2N1[Si](C)(C)C | 3505.5 | Standard polar | 33892256 | 5-Hydroxymebendazole,2TMS,isomer #3 | COC(=O)N(C1=NC2=CC=C(C(O)C3=CC=CC=C3)C=C2N1[Si](C)(C)C)[Si](C)(C)C | 2679.3 | Semi standard non polar | 33892256 | 5-Hydroxymebendazole,2TMS,isomer #3 | COC(=O)N(C1=NC2=CC=C(C(O)C3=CC=CC=C3)C=C2N1[Si](C)(C)C)[Si](C)(C)C | 2684.4 | Standard non polar | 33892256 | 5-Hydroxymebendazole,2TMS,isomer #3 | COC(=O)N(C1=NC2=CC=C(C(O)C3=CC=CC=C3)C=C2N1[Si](C)(C)C)[Si](C)(C)C | 3513.5 | Standard polar | 33892256 | 5-Hydroxymebendazole,3TMS,isomer #1 | COC(=O)N(C1=NC2=CC=C(C(O[Si](C)(C)C)C3=CC=CC=C3)C=C2N1[Si](C)(C)C)[Si](C)(C)C | 2671.4 | Semi standard non polar | 33892256 | 5-Hydroxymebendazole,3TMS,isomer #1 | COC(=O)N(C1=NC2=CC=C(C(O[Si](C)(C)C)C3=CC=CC=C3)C=C2N1[Si](C)(C)C)[Si](C)(C)C | 2457.7 | Standard non polar | 33892256 | 5-Hydroxymebendazole,3TMS,isomer #1 | COC(=O)N(C1=NC2=CC=C(C(O[Si](C)(C)C)C3=CC=CC=C3)C=C2N1[Si](C)(C)C)[Si](C)(C)C | 3177.2 | Standard polar | 33892256 | 5-Hydroxymebendazole,2TBDMS,isomer #1 | COC(=O)N(C1=NC2=CC=C(C(O[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)C=C2[NH]1)[Si](C)(C)C(C)(C)C | 2973.8 | Semi standard non polar | 33892256 | 5-Hydroxymebendazole,2TBDMS,isomer #1 | COC(=O)N(C1=NC2=CC=C(C(O[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)C=C2[NH]1)[Si](C)(C)C(C)(C)C | 2878.2 | Standard non polar | 33892256 | 5-Hydroxymebendazole,2TBDMS,isomer #1 | COC(=O)N(C1=NC2=CC=C(C(O[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)C=C2[NH]1)[Si](C)(C)C(C)(C)C | 3562.2 | Standard polar | 33892256 | 5-Hydroxymebendazole,2TBDMS,isomer #2 | COC(=O)NC1=NC2=CC=C(C(O[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)C=C2N1[Si](C)(C)C(C)(C)C | 3067.6 | Semi standard non polar | 33892256 | 5-Hydroxymebendazole,2TBDMS,isomer #2 | COC(=O)NC1=NC2=CC=C(C(O[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)C=C2N1[Si](C)(C)C(C)(C)C | 2865.8 | Standard non polar | 33892256 | 5-Hydroxymebendazole,2TBDMS,isomer #2 | COC(=O)NC1=NC2=CC=C(C(O[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)C=C2N1[Si](C)(C)C(C)(C)C | 3622.0 | Standard polar | 33892256 | 5-Hydroxymebendazole,2TBDMS,isomer #3 | COC(=O)N(C1=NC2=CC=C(C(O)C3=CC=CC=C3)C=C2N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3089.6 | Semi standard non polar | 33892256 | 5-Hydroxymebendazole,2TBDMS,isomer #3 | COC(=O)N(C1=NC2=CC=C(C(O)C3=CC=CC=C3)C=C2N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3068.6 | Standard non polar | 33892256 | 5-Hydroxymebendazole,2TBDMS,isomer #3 | COC(=O)N(C1=NC2=CC=C(C(O)C3=CC=CC=C3)C=C2N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3586.6 | Standard polar | 33892256 | 5-Hydroxymebendazole,3TBDMS,isomer #1 | COC(=O)N(C1=NC2=CC=C(C(O[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)C=C2N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3197.6 | Semi standard non polar | 33892256 | 5-Hydroxymebendazole,3TBDMS,isomer #1 | COC(=O)N(C1=NC2=CC=C(C(O[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)C=C2N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3128.0 | Standard non polar | 33892256 | 5-Hydroxymebendazole,3TBDMS,isomer #1 | COC(=O)N(C1=NC2=CC=C(C(O[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)C=C2N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3416.3 | Standard polar | 33892256 |
| Show more...
---|
Spectra |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 5-Hydroxymebendazole GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-0940000000-3073925b686d8234f807 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Hydroxymebendazole GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Hydroxymebendazole GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Hydroxymebendazole GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Hydroxymebendazole GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Hydroxymebendazole GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Hydroxymebendazole GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Hydroxymebendazole 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 - 5-Hydroxymebendazole 10V, Positive-QTOF | splash10-001i-0090000000-e98ee3bed238a2732fbe | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxymebendazole 20V, Positive-QTOF | splash10-0uea-0090000000-ea5a9261de66d200b1a1 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxymebendazole 40V, Positive-QTOF | splash10-0f6w-3490000000-91424bb1e966ea8285d8 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxymebendazole 10V, Negative-QTOF | splash10-03di-0190000000-b13247c0c22b9b009dbe | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxymebendazole 20V, Negative-QTOF | splash10-03di-0390000000-eda96d2f05822405a8c8 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxymebendazole 40V, Negative-QTOF | splash10-000g-6790000000-f9d1df0c49db42bd139f | 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 | 39410 |
---|
KEGG Compound ID | Not Available |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
METLIN ID | Not Available |
---|
PubChem Compound | 43242 |
---|
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 ]
|
---|