| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 11:01:36 UTC |
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| Update Date | 2016-11-09 01:22:56 UTC |
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| Accession Number | CHEM043537 |
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| Identification |
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| Common Name | anakinra |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 7-[2-({[(2,2-dimethylpropanoyl)oxy]methoxy}imino)-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)acetamido]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate | Generator |
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| Chemical Formula | C20H23N5O7S2 |
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| Average Molecular Mass | 509.550 g/mol |
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| Monoisotopic Mass | 509.104 g/mol |
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| CAS Registry Number | 143090-92-0 |
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| IUPAC Name | 7-[2-({[(2,2-dimethylpropanoyl)oxy]methoxy}imino)-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)acetamido]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
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| Traditional Name | 7-[2-({[(2,2-dimethylpropanoyl)oxy]methoxy}imino)-2-(2-imino-3H-1,3-thiazol-4-yl)acetamido]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
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| SMILES | CC(C)(C)C(=O)OCON=C(C(=O)NC1C2SCC(C=C)=C(N2C1=O)C(O)=O)C1=CSC(=N)N1 |
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| InChI Identifier | InChI=1S/C20H23N5O7S2/c1-5-9-6-33-16-12(15(27)25(16)13(9)17(28)29)23-14(26)11(10-7-34-19(21)22-10)24-32-8-31-18(30)20(2,3)4/h5,7,12,16H,1,6,8H2,2-4H3,(H2,21,22)(H,23,26)(H,28,29) |
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| InChI Key | HMLGSIZOMSVISS-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as cephalosporins. Cephalosporins are compounds containing a 1,2-thiazine fused to a 2-azetidinone to for a oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid moiety or a derivative thereof. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Lactams |
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| Sub Class | Beta lactams |
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| Direct Parent | Cephalosporins |
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| Alternative Parents | |
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| Substituents | - Cephalosporin
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid or derivatives
- Dicarboxylic acid or derivatives
- Meta-thiazine
- Heteroaromatic compound
- Thiazole
- Tertiary carboxylic acid amide
- Azole
- Secondary carboxylic acid amide
- Isothiourea
- Carboxylic acid ester
- Carboxamide group
- Azetidine
- Azacycle
- Dialkylthioether
- Hemithioaminal
- Thioether
- Carboxylic acid
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0uki-4901100000-6a5a766d27389acde8ab | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0079-9832000000-54ca417ee47b4f79c811 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4r-9501000000-eccac3f3c4f862edd153 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0169300000-bef93d2ccb2cefa08bd3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0zfr-0935000000-4a5d1201889fd71a343c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9311000000-3234b3c2cf34694654b1 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | Not Available |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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