| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 18:28:09 UTC |
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| Update Date | 2016-11-09 01:17:28 UTC |
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| Accession Number | CHEM022320 |
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| Identification |
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| Common Name | Pivmecillinam |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - HMDB Contaminants - Urine
- STOFF IDENT Compounds
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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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| Pivmecillinam | Kegg | | PMPC | Kegg | | Coactabs | Kegg | | [(2S,5R,6R)-6-[(e)-[(Azepan-1-yl)methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyloxy]methyl 2,2-dimethylpropanoic acid | Generator |
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| Chemical Formula | C21H33N3O5S |
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| Average Molecular Mass | 439.570 g/mol |
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| Monoisotopic Mass | 439.214 g/mol |
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| CAS Registry Number | 32886-97-8 |
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| IUPAC Name | [(2S,5R,6R)-6-[(E)-[(azepan-1-yl)methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyloxy]methyl 2,2-dimethylpropanoate |
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| Traditional Name | pivmecillinam |
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| SMILES | [H]\C(=N/[C@]1([H])C(=O)N2[C@]1([H])SC(C)(C)[C@]2([H])C(=O)OCOC(=O)C(C)(C)C)N1CCCCCC1 |
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| InChI Identifier | InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/b22-12+/t14-,15+,17-/m1/s1 |
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| InChI Key | NPGNOVNWUSPMDP-UTEPHESZSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Amino acids, peptides, and analogues |
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| Direct Parent | Alpha amino acid esters |
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| Alternative Parents | |
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| Substituents | - Alpha-amino acid ester
- Penam
- Azepane
- Acylal
- Dicarboxylic acid or derivatives
- Beta-lactam
- Tertiary carboxylic acid amide
- Thiazolidine
- Azetidine
- Carboxamide group
- Carboxylic acid ester
- Lactam
- Acetal
- Amidine
- Formamidine
- Carboxylic acid amidine
- Azacycle
- Organoheterocyclic compound
- Dialkylthioether
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carboximidamide
- Hemithioaminal
- Thioether
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Organopnictogen compound
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Organic nitrogen compound
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic 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 | splash10-0lkc-0933100000-207d607d624521759c4a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-066r-2911000000-e698803b355747dc85ad | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9400000000-4c251e4b9870f1bb8e2e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0911000000-0118b6d73875ca106ecc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-1931000000-ced5e83f734188289e15 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00c0-9612000000-5d2b3043f24082963710 | 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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