Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 23:58:40 UTC |
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Update Date | 2016-11-09 01:18:31 UTC |
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Accession Number | CHEM027778 |
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Identification |
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Common Name | Cyclolinopeptide E |
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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 | Value | Source |
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6,21-Dibenzyl-9-(butan-2-yl)-1,4,7,10,13,16,19-heptahydroxy-12-(2-methanesulphinylethyl)-3,15-bis(2-methylpropyl)-18-(propan-2-yl)-3H,6H,9H,12H,15H,18H,21H,22H,24H,25H,26H,26ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-22-one | Generator |
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Chemical Formula | C51H76N8O9S |
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Average Molecular Mass | 977.280 g/mol |
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Monoisotopic Mass | 976.546 g/mol |
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CAS Registry Number | 222527-67-5 |
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IUPAC Name | 6,21-dibenzyl-9-(butan-2-yl)-12-(2-methanesulfinylethyl)-3,15-bis(2-methylpropyl)-18-(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone |
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Traditional Name | 6,21-dibenzyl-18-isopropyl-12-(2-methanesulfinylethyl)-3,15-bis(2-methylpropyl)-9-(sec-butyl)-octadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone |
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SMILES | CCC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CCS(C)=O)NC1=O)C(C)C |
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InChI Identifier | InChI=1S/C51H76N8O9S/c1-10-33(8)43-50(66)52-36(23-25-69(9)68)44(60)53-38(27-31(4)5)46(62)57-42(32(6)7)49(65)56-40(29-35-20-15-12-16-21-35)51(67)59-24-17-22-41(59)48(64)55-37(26-30(2)3)45(61)54-39(47(63)58-43)28-34-18-13-11-14-19-34/h11-16,18-21,30-33,36-43H,10,17,22-29H2,1-9H3,(H,52,66)(H,53,60)(H,54,61)(H,55,64)(H,56,65)(H,57,62)(H,58,63) |
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InChI Key | IWEUOAFIXUXUNB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. |
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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 | Cyclic peptides |
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Alternative Parents | |
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Substituents | - Cyclic alpha peptide
- Alpha-amino acid or derivatives
- Monocyclic benzene moiety
- Benzenoid
- Pyrrolidine
- Tertiary carboxylic acid amide
- Cyclic carboximidic acid
- Carboxamide group
- Lactam
- Sulfoxide
- Azacycle
- Sulfinyl compound
- Polyol
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic nitrogen compound
- Carbonyl group
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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 | splash10-056r-0000000009-e7151a6182404cc9777e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0000000019-641d64e64b12dafea229 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0159-8901333600-0225d156c0633bea9718 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-9000000015-30292a52a2c4f811d07e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-9000000001-976cc9602ddaab5a2416 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-9110000000-763539836fc56c6fe2e5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0000000009-3b915787523bf6460d96 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0000000009-547695e6f735e3026789 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03dl-9000000016-378edf7b28c64e92c320 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0000000009-f0eb4e9fca9810e5423c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-1000000009-60bc092e1fa33ab21326 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-8000000094-61af7eb390ffb608a344 | 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 | HMDB0303356 |
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FooDB ID | FDB011688 |
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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 | 85263267 |
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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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