| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 11:27:56 UTC |
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| Update Date | 2016-11-09 01:23:01 UTC |
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| Accession Number | CHEM043941 |
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| Identification |
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| Common Name | meclocycline |
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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 | Not Available |
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| Chemical Formula | C22H21ClN2O8 |
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| Average Molecular Mass | 476.870 g/mol |
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| Monoisotopic Mass | 476.099 g/mol |
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| CAS Registry Number | 2013-58-3 |
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| IUPAC Name | (2E,4S,4aR,5S,5aR,12aS)-2-[amino(hydroxy)methylidene]-7-chloro-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methylidene-1,2,3,4,4a,5,5a,6,12,12a-decahydrotetracene-1,3,12-trione |
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| Traditional Name | meclocycline |
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| SMILES | [H][C@]1(O)[C@]2([H])C(=C)C3=C(Cl)C=CC(O)=C3C(O)=C2C(=O)[C@]2(O)C(=O)\C(=C(/N)O)C(=O)[C@@]([H])(N(C)C)[C@]12[H] |
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| InChI Identifier | InChI=1S/C22H21ClN2O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-5,10,14-15,17,26-28,32-33H,1,24H2,2-3H3/b21-13+/t10-,14-,15+,17+,22+/m1/s1 |
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| InChI Key | SEPIRJBAIBYOSG-IGVRTFPHSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as tetracyclines. These are polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Tetracyclines |
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| Sub Class | Not Available |
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| Direct Parent | Tetracyclines |
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| Alternative Parents | |
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| Substituents | - Tetracycline
- 1-naphthol
- Naphthalene
- 1-hydroxy-2-unsubstituted benzenoid
- Aryl chloride
- Aryl halide
- Benzenoid
- Cyclic alcohol
- Vinylogous amide
- Vinylogous acid
- Tertiary alcohol
- Tertiary aliphatic amine
- Tertiary amine
- Cyclic ketone
- Secondary alcohol
- Ketone
- Ketene acetal or derivatives
- Alkanolamine
- Enol
- Polyol
- Organooxygen compound
- Amine
- Primary aliphatic amine
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- Organic nitrogen compound
- Organohalogen compound
- Organochloride
- Organonitrogen compound
- Aromatic homopolycyclic compound
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| Molecular Framework | Aromatic homopolycyclic 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 | splash10-0a6u-0000900000-d3bb188dcfb7b1572b3a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-0100900000-a5869f0d0c3e9a3f5aac | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-057u-4897600000-0eb46b8cd8d4e8f45040 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0059-0000900000-92b5b257b6cfe030f368 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01si-1121900000-7710c43c0603fc5c2685 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9148000000-e41844f525e728634a47 | 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 | 5359674 |
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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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