Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-22 05:07:40 UTC |
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Update Date | 2016-11-09 01:15:46 UTC |
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Accession Number | CHEM018283 |
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Identification |
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Common Name | Methacycline hydrochloride |
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Class | Small Molecule |
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Description | Not Available |
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Contaminant Sources | - ToxCast & Tox21 Chemicals
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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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MTC | Kegg | Rondomycin | Kegg | (4S,4AR,5S,5ar,12as)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methylidene-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboximidate hydrochloride | Generator |
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Chemical Formula | C22H23ClN2O8 |
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Average Molecular Mass | 478.880 g/mol |
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Monoisotopic Mass | 478.114 g/mol |
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CAS Registry Number | 3963-95-9 |
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IUPAC Name | (4S,4aR,5S,5aR,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methylidene-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride |
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Traditional Name | methacycline hydrochloride |
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SMILES | Cl.[H][C@@]12[C@@H](O)[C@]3([H])C(=C)C4=C(C(O)=CC=C4)C(=O)C3=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C |
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InChI Identifier | InChI=1S/C22H22N2O8.ClH/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-6,10,14-15,17,25,27-29,32H,1H2,2-3H3,(H2,23,31);1H/t10-,14-,15+,17+,22+;/m1./s1 |
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InChI Key | VZQARNDJLLWXGL-CCHMMTNSSA-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
- Naphthacene
- Tetracene
- Anthracene carboxylic acid or derivatives
- Tetralin
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Cyclohexenone
- Benzenoid
- Tertiary alcohol
- Vinylogous acid
- Tertiary aliphatic amine
- Carboxamide group
- Amino acid or derivatives
- Tertiary amine
- Primary carboxylic acid amide
- Ketone
- Secondary alcohol
- Carboxylic acid derivative
- Enol
- Polyol
- Hydrochloride
- Hydrocarbon derivative
- Organic oxide
- Amine
- Alcohol
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Organic nitrogen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic compounds |
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External Descriptors | |
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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 | splash10-004i-0000900000-4ac8a23aad61b05cdd37 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0000900000-4ac8a23aad61b05cdd37 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-0000900000-4ac8a23aad61b05cdd37 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0000900000-6abb390765b30e9965e0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0000900000-6abb390765b30e9965e0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-0000900000-6abb390765b30e9965e0 | 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 | DBSALT001479 |
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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 | C08029 |
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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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