Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 00:12:09 UTC |
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Update Date | 2016-11-09 01:18:36 UTC |
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Accession Number | CHEM028075 |
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Identification |
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Common Name | Cyclosquamosin A |
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Class | Small Molecule |
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Description | Constituent of the seeds of Annona squamosa (sugar apple). Cyclosquamosin A is found in fruits. |
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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 | C31H43N7O8 |
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Average Molecular Mass | 641.726 g/mol |
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Monoisotopic Mass | 641.317 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | 15-benzyl-18-(hydroxymethyl)-3-(propan-2-yl)-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosane-2,5,11,14,17,20,23-heptone |
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Traditional Name | 15-benzyl-18-(hydroxymethyl)-3-isopropyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosane-2,5,11,14,17,20,23-heptone |
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SMILES | CC(C)C1NC(=O)C2CCCN2C(=O)CNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)CNC(=O)C2CCCN2C1=O |
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InChI Identifier | InChI=1S/C31H43N7O8/c1-18(2)26-31(46)38-13-7-10-22(38)29(44)32-15-24(40)34-21(17-39)28(43)35-20(14-19-8-4-3-5-9-19)27(42)33-16-25(41)37-12-6-11-23(37)30(45)36-26/h3-5,8-9,18,20-23,26,39H,6-7,10-17H2,1-2H3,(H,32,44)(H,33,42)(H,34,40)(H,35,43)(H,36,45) |
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InChI Key | MRKIEHJOWYDIFL-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. |
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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 | Oligopeptides |
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Alternative Parents | |
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Substituents | - Alpha-oligopeptide
- Cyclic alpha peptide
- Macrolactam
- Alpha-amino acid or derivatives
- Monocyclic benzene moiety
- Benzenoid
- Pyrrolidine
- Tertiary carboxylic acid amide
- Secondary carboxylic acid amide
- Lactam
- Carboxamide group
- Organoheterocyclic compound
- Azacycle
- Hydrocarbon derivative
- Organic nitrogen compound
- Alcohol
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- 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 | splash10-00dl-1111019000-eda5faf0b488acfa89ab | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00xr-7826819000-689dbc1e1d73f1884871 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-066r-9711000000-98faafd4022f0ba88dc9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0005-7001189000-5cc384e6613d79281343 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9314285000-9bfbd2f1c458ef648227 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0pi4-9541110000-8e75774ff42c7fdd3e1d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0000009000-7f75d870f6acd68385af | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-0000009000-cdd73d32bc67e66c0156 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-e3902423d50f2f27b183 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0000009000-a1f6a64b2f4f53d0d3f8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0000009000-731a122f52f15610957b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-8000092000-d6e654790b1f693b7297 | 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 | FDB012179 |
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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 | 73194485 |
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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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