| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 09:58:54 UTC |
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| Update Date | 2016-11-09 01:22:42 UTC |
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| Accession Number | CHEM042573 |
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| Identification |
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| Common Name | AMX penilloic acid |
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| Class | Small Molecule |
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| Description | |
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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 | Not Available |
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| Chemical Formula | C15H21N3O4S |
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| Average Molecular Mass | 339.410 g/mol |
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| Monoisotopic Mass | 339.125 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | (2R,4S)-2-({[(2R)-2-amino-1-hydroxy-2-(4-hydroxyphenyl)ethylidene]amino}methyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
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| Traditional Name | (2R,4S)-2-({[(2R)-2-amino-1-hydroxy-2-(4-hydroxyphenyl)ethylidene]amino}methyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
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| SMILES | [H][C@](N)(C(O)=NC[C@]1([H])N[C@@]([H])(C(O)=O)C(C)(C)S1)C1=CC=C(O)C=C1 |
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| InChI Identifier | InChI=1S/C15H21N3O4S/c1-15(2)12(14(21)22)18-10(23-15)7-17-13(20)11(16)8-3-5-9(19)6-4-8/h3-6,10-12,18-19H,7,16H2,1-2H3,(H,17,20)(H,21,22)/t10-,11-,12+/m1/s1 |
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| InChI Key | HLJHSXSJKLJNKE-UTUOFQBUSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as alpha amino acid amides. These are amide 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 amides |
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| Alternative Parents | |
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| Substituents | - Alpha-amino acid amide
- D-alpha-amino acid
- Phenylacetamide
- 1-hydroxy-2-unsubstituted benzenoid
- Aralkylamine
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Thiazolidine
- Amino acid
- Secondary carboxylic acid amide
- Carboxamide group
- Azacycle
- Organoheterocyclic compound
- Dialkylthioether
- Hemithioaminal
- Thioether
- Secondary amine
- Monocarboxylic acid or derivatives
- Secondary aliphatic amine
- Carboxylic acid
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- Carbonyl group
- Amine
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic 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 | splash10-00dl-0904000000-09b4ad4f63e62874accc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00dr-0900000000-1fca85c5830615a56ad6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00fu-9800000000-aa384439826d38e6cf00 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03dj-0090000000-9b1eb51475e726857aeb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03kd-3692000000-1021e1fdd066085d0757 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-6900000000-cb7a5f99f13b5d9f2d7c | 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 | 76968294 |
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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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