Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-22 03:47:47 UTC |
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Update Date | 2016-11-09 01:15:29 UTC |
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Accession Number | CHEM016925 |
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Identification |
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Common Name | Troleandomycin |
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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
- 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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(3S,5R,6S,7S,8R,11R,12S,13R,14S,15S)-14-{[(2S,3R,4S,6R)-3-(acetyloxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-12-{[(2R,4S,5S,6S)-5-(acetyloxy)-4-methoxy-6-methyloxan-2-yl]oxy}-5,7,8,11,13,15-hexamethyl-4,10-dioxo-1,9-dioxaspiro[2.13]hexadecan-6-yl acetic acid | Generator | Pfizer brand OF troleandomycin | MeSH | Oleandocetin | MeSH | TAO | MeSH | Triacetyloleandomycin | MeSH |
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Chemical Formula | C41H67NO15 |
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Average Molecular Mass | 813.979 g/mol |
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Monoisotopic Mass | 813.451 g/mol |
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CAS Registry Number | 2751-09-9 |
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IUPAC Name | (3S,5R,6S,7S,8R,11R,12S,13R,14S,15S)-14-{[(2S,3R,4S,6R)-3-(acetyloxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-12-{[(2R,4S,5S,6S)-5-(acetyloxy)-4-methoxy-6-methyloxan-2-yl]oxy}-5,7,8,11,13,15-hexamethyl-4,10-dioxo-1,9-dioxaspiro[2.13]hexadecan-6-yl acetate |
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Traditional Name | troleandomycin |
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SMILES | [H][C@@]1(C)C[C@]([H])(N(C)C)[C@@]([H])(OC(C)=O)[C@]([H])(O[C@@]2([H])[C@@]([H])(C)C[C@]3(CO3)C(=O)[C@]([H])(C)[C@@]([H])(OC(C)=O)[C@@]([H])(C)[C@@]([H])(C)OC(=O)[C@]([H])(C)[C@@]([H])(O[C@@]3([H])C[C@]([H])(OC)[C@@]([H])(OC(C)=O)[C@]([H])(C)O3)[C@]2([H])C)O1 |
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InChI Identifier | InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20+,21-,22+,23+,24+,25+,26-,30-,31-,32-,33-,34-,35-,36-,37+,40-,41-/m0/s1 |
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InChI Key | LQCLVBQBTUVCEQ-MCQAQMIOSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | Aminoglycosides |
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Alternative Parents | |
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Substituents | - Aminoglycoside core
- Macrolide
- Tetracarboxylic acid or derivatives
- Glycosyl compound
- O-glycosyl compound
- Monosaccharide
- Oxane
- Amino acid or derivatives
- Carboxylic acid ester
- Ketone
- Lactone
- Tertiary amine
- Tertiary aliphatic amine
- Acetal
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Amine
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Organic nitrogen compound
- Carbonyl group
- 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 | splash10-044i-0000396720-010a6bfc5873eb26f8d8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00or-1400893200-e70475ccb68517d4a555 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-5520691100-fc9db98bb012601525a4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0229-2200022920-19c16144ba1942133bf7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0nmi-2000142900-b78b053c07239e7175ec | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9201232300-ab5621095679b26e26c2 | 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 | 5284630 |
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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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