Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-11 12:32:28 UTC |
---|
Update Date | 2022-11-23 22:13:43 UTC |
---|
HMDB ID | HMDB0253714 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | Isoxicam |
---|
Description | Isoxicam, also known as maxicam or BRN 0577221, belongs to the class of organic compounds known as benzothiazines. These are organic compounds containing a benzene fused to a thiazine ring (a six-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). Based on a literature review a significant number of articles have been published on Isoxicam. This compound has been identified in human blood as reported by (PMID: 31557052 ). Isoxicam is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Isoxicam 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 | CN1C(C(=O)N=C2NOC(C)=C2)=C(O)C2=CC=CC=C2S1(=O)=O InChI=1S/C14H13N3O5S/c1-8-7-11(16-22-8)15-14(19)12-13(18)9-5-3-4-6-10(9)23(20,21)17(12)2/h3-7,18H,1-2H3,(H,15,16,19) |
---|
Synonyms | Value | Source |
---|
4-Hydroxy-2-methyl-N-(5-methyl-3-isoxazolyl)-2H-1,2-benzothiazine-3-carboxamide-1,1-dioxide | ChEBI | 4-Hydroxy-3-(5-methyl-3-isoxazolylcarbamoyl)-2-methyl-2H-1,2-benzothiazine 1,1-dioxide | ChEBI | BRN 0577221 | ChEBI | EINECS 252-084-5 | ChEBI | Isoxicamo | ChEBI | Isoxicamum | ChEBI | Maxicam | ChEBI | N-(5-Methyl-3-isoxazolyl)-4-hydroxy-2-methyl-2H-1,2-benzthiazine-3-carboxamide 1,1-dioxide | ChEBI | UNII-8xu734c4NG | ChEBI | W 8495 | ChEBI | Vectren | MeSH |
|
---|
Chemical Formula | C14H13N3O5S |
---|
Average Molecular Weight | 335.335 |
---|
Monoisotopic Molecular Weight | 335.057591231 |
---|
IUPAC Name | 4-hydroxy-2-methyl-N-(5-methyl-2,3-dihydro-1,2-oxazol-3-ylidene)-1,1-dioxo-2H-1λ⁶,2-benzothiazine-3-carboxamide |
---|
Traditional Name | maxicam |
---|
CAS Registry Number | Not Available |
---|
SMILES | CN1C(C(=O)N=C2NOC(C)=C2)=C(O)C2=CC=CC=C2S1(=O)=O |
---|
InChI Identifier | InChI=1S/C14H13N3O5S/c1-8-7-11(16-22-8)15-14(19)12-13(18)9-5-3-4-6-10(9)23(20,21)17(12)2/h3-7,18H,1-2H3,(H,15,16,19) |
---|
InChI Key | YYUAYBYLJSNDCX-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as benzothiazines. These are organic compounds containing a benzene fused to a thiazine ring (a six-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Benzothiazines |
---|
Sub Class | Not Available |
---|
Direct Parent | Benzothiazines |
---|
Alternative Parents | |
---|
Substituents | - Alpha-amino acid or derivatives
- Benzothiazine
- Ortho-thiazine
- Organosulfonic acid amide
- Benzenoid
- Azole
- Isoxazole
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Vinylogous acid
- Heteroaromatic compound
- N-acylimine
- Carboxylic acid derivative
- Azacycle
- Oxacycle
- Organic oxide
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Carbonyl group
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | |
---|
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 |
---|
isoxicam,2TMS,isomer #1 | CC1=CC(=NC(=O)C2=C(O[Si](C)(C)C)C3=CC=CC=C3S(=O)(=O)N2C)N([Si](C)(C)C)O1 | 2942.1 | Semi standard non polar | 33892256 | isoxicam,2TMS,isomer #1 | CC1=CC(=NC(=O)C2=C(O[Si](C)(C)C)C3=CC=CC=C3S(=O)(=O)N2C)N([Si](C)(C)C)O1 | 2978.1 | Standard non polar | 33892256 | isoxicam,2TMS,isomer #1 | CC1=CC(=NC(=O)C2=C(O[Si](C)(C)C)C3=CC=CC=C3S(=O)(=O)N2C)N([Si](C)(C)C)O1 | 4050.6 | Standard polar | 33892256 | isoxicam,2TBDMS,isomer #1 | CC1=CC(=NC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C3=CC=CC=C3S(=O)(=O)N2C)N([Si](C)(C)C(C)(C)C)O1 | 3324.2 | Semi standard non polar | 33892256 | isoxicam,2TBDMS,isomer #1 | CC1=CC(=NC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C3=CC=CC=C3S(=O)(=O)N2C)N([Si](C)(C)C(C)(C)C)O1 | 3439.1 | Standard non polar | 33892256 | isoxicam,2TBDMS,isomer #1 | CC1=CC(=NC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C3=CC=CC=C3S(=O)(=O)N2C)N([Si](C)(C)C(C)(C)C)O1 | 4065.4 | Standard polar | 33892256 |
| Show more...
---|
Spectra |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Isoxicam GC-MS (Non-derivatized) - 70eV, Positive | splash10-014i-5910000000-59f2ea7557d92ab78864 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoxicam GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoxicam GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoxicam GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoxicam GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoxicam GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Experimental LC-MS/MS | LC-MS/MS Spectrum - Isoxicam LC-ESI-qTof , Positive-QTOF | splash10-004r-3911000000-ea33aeb4c6cdbcd42af1 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Isoxicam , positive-QTOF | splash10-0hi2-4920000000-6d8f0aecb48174d3dfd1 | 2017-09-14 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoxicam 10V, Positive-QTOF | splash10-000j-6139000000-eda17764d6ae14c8ea69 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoxicam 20V, Positive-QTOF | splash10-0002-9100000000-6a727de849d5762b2236 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoxicam 40V, Positive-QTOF | splash10-014l-9100000000-c14c34207cdf213edad8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoxicam 10V, Negative-QTOF | splash10-001i-3019000000-80a85d94a87f57b4278e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoxicam 20V, Negative-QTOF | splash10-0002-9114000000-b3bac29c6306d4d35c25 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoxicam 40V, Negative-QTOF | splash10-000e-9500000000-1aefb087b601b1c5bb27 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoxicam 10V, Positive-QTOF | splash10-000i-2009000000-ceb60f900f597754c2fe | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoxicam 20V, Positive-QTOF | splash10-000j-9116000000-7d5aa59172644fb2653a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoxicam 40V, Positive-QTOF | splash10-0002-9210000000-e2893be2258651b2bbac | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoxicam 10V, Negative-QTOF | splash10-00di-0393000000-059648ce6bfdbc7bdc9d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoxicam 20V, Negative-QTOF | splash10-000b-4592000000-d145fec97cc1a05cdf04 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoxicam 40V, Negative-QTOF | splash10-0304-9660000000-20526b055b7fe2f92b6b | 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 | DB08942 |
---|
Phenol Explorer Compound ID | Not Available |
---|
FooDB ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
Chemspider ID | 10442695 |
---|
KEGG Compound ID | Not Available |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | Isoxicam |
---|
METLIN ID | Not Available |
---|
PubChem Compound | Not Available |
---|
PDB ID | Not Available |
---|
ChEBI ID | 76163 |
---|
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 ]
|
---|