Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-22 06:55:06 UTC |
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Update Date | 2016-11-09 01:16:09 UTC |
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Accession Number | CHEM020206 |
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Identification |
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Common Name | Atosiban |
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Class | Small Molecule |
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Description | Not Available |
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Contaminant Sources | - 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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(2S)-5-Amino-2-({[(2S)-1-[(4R,7S,10S,13S,16R)-13-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-6,9,12,15,18-pentahydroxy-7-[(C-hydroxycarbonimidoyl)methyl]-10-[(1R)-1-hydroxyethyl]-1,2-dithia-5,8,11,14,17-pentaazacycloicosa-5,8,11,14,17-pentaene-4-carbonyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-N-[(C-hydroxycarbonimidoyl)methyl]pentanimidate | Generator | 1-deamino-2-Tyr(oet)-4-THR-8-orn-oxytocin | MeSH | (Mpa(1),D-tyr(et)2,THR(4),orn(8))oxytocin | MeSH | (Mpa(1)-D-tyr(et)(2)-THR(4)-orn(8))-oxytocin | MeSH | Atosiban | MeSH |
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Chemical Formula | C43H67N11O12S2 |
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Average Molecular Mass | 994.190 g/mol |
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Monoisotopic Mass | 993.441 g/mol |
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CAS Registry Number | 90779-69-4 |
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IUPAC Name | (2S)-5-amino-2-({[(2S)-1-[(4R,7S,10S,13S,16R)-13-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-6,9,12,15,18-pentahydroxy-7-[(C-hydroxycarbonimidoyl)methyl]-10-[(1R)-1-hydroxyethyl]-1,2-dithia-5,8,11,14,17-pentaazacycloicosa-5,8,11,14,17-pentaene-4-carbonyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-N-[(C-hydroxycarbonimidoyl)methyl]pentanimidic acid |
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Traditional Name | atosiban |
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SMILES | [H][C@](C)(O)[C@]1([H])N=C(O)[C@@]([H])(N=C(O)[C@@]([H])(CC2=CC=C(OCC)C=C2)N=C(O)CCSSC[C@]([H])(N=C(O)[C@]([H])(CC(O)=N)N=C1O)C(=O)N1CCC[C@@]1([H])C(O)=N[C@@]([H])(CCCN)C(O)=NCC(O)=N)[C@@]([H])(C)CC |
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InChI Identifier | InChI=1S/C43H67N11O12S2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)/t23-,24+,27-,28+,29-,30-,31-,35-,36-/m0/s1 |
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InChI Key | VWXRQYYUEIYXCZ-OBIMUBPZSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as thia fatty acids. These are fatty acid derivatives obtained by insertion of a sulfur atom at specific positions in the chain. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acids and conjugates |
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Direct Parent | Thia fatty acids |
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Alternative Parents | |
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Substituents | - Thia fatty acid
- Dicarboxylic acid or derivatives
- Carboxylic acid salt
- Carboxylic acid derivative
- Carboxylic acid
- Organic transition metal salt
- Organic alkali metal salt
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Organic oxide
- Carbonyl group
- Organic salt
- Organic sodium salt
- Organic oxygen compound
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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 | splash10-05dj-4202040009-824b60c982cd25cc9c2d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-9100001002-73237722147477e25123 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00dl-7935000000-2478edd16a347f41e0b8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-05fr-0000323009-f7d6a238de3049a95f32 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-007o-3211122009-919201da08018c06ab68 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0084-4972202342-6e884d2e072d0cd848a1 | 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 | 5311010 |
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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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