Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 00:14:51 UTC |
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Update Date | 2016-11-09 01:18:37 UTC |
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Accession Number | CHEM028141 |
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Identification |
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Common Name | Cyclosquamosin C |
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Class | Small Molecule |
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Description | Constituent of the seeds of Annona squamosa (sugar apple). Cyclosquamosin C 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 | C39H65N9O11S |
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Average Molecular Mass | 868.060 g/mol |
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Monoisotopic Mass | 867.452 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | 3-[(3S,9S,12S,15S,21S,24S,27S)-24-[(2R)-butan-2-yl]-11,14,17,23,26-pentahydroxy-21-[(1S)-1-hydroxyethyl]-12-[2-(methoxysulfanyl)ethyl]-19-methyl-15-(2-methylpropyl)-2,8,20-trioxo-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triaconta-10,13,16,22,25-pentaen-9-yl]propanimidic acid |
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Traditional Name | 3-[(3S,9S,12S,15S,21S,24S,27S)-24-[(2R)-butan-2-yl]-11,14,17,23,26-pentahydroxy-21-[(1S)-1-hydroxyethyl]-12-[2-(methoxysulfanyl)ethyl]-19-methyl-15-(2-methylpropyl)-2,8,20-trioxo-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triaconta-10,13,16,22,25-pentaen-9-yl]propanimidic acid |
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SMILES | [H][C@@](C)(O)[C@]1([H])N=C(O)[C@@]([H])(N=C(O)[C@]2([H])CCCN2C(=O)[C@]2([H])CCCN2C(=O)[C@]([H])(CCC(O)=N)N=C(O)[C@]([H])(CCSOC)N=C(O)[C@]([H])(CC(C)C)N=C(O)CN(C)C1=O)[C@]([H])(C)CC |
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InChI Identifier | InChI=1S/C39H65N9O11S/c1-8-22(4)31-36(55)45-32(23(5)49)39(58)46(6)20-30(51)41-26(19-21(2)3)34(53)42-24(15-18-60-59-7)33(52)43-25(13-14-29(40)50)37(56)48-17-10-12-28(48)38(57)47-16-9-11-27(47)35(54)44-31/h21-28,31-32,49H,8-20H2,1-7H3,(H2,40,50)(H,41,51)(H,42,53)(H,43,52)(H,44,54)(H,45,55)/t22-,23+,24+,25+,26+,27+,28+,31+,32+/m1/s1 |
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InChI Key | FIFLPXKROTYZFP-XQJMZRAESA-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
- Macrolactam
- Alpha-amino acid or derivatives
- Fatty amide
- Fatty acyl
- Pyrrolidine
- Tertiary carboxylic acid amide
- Carboxamide group
- Lactam
- Primary carboxylic acid amide
- Secondary alcohol
- Secondary carboxylic acid amide
- Organic thioperoxide
- Sulfenyl compound
- Organoheterocyclic compound
- Azacycle
- Carbonyl group
- Organic oxide
- Organic nitrogen compound
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- 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 | splash10-0udi-0000000090-6e7dbdfe2de2205f6c44 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f89-1000000290-558db548c48de40cafb0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-106r-6914200000-73d93c524278e1b2c494 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-02ft-3200000190-7644861b1b912e32aa64 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0bta-9000000150-8d5ae899bfe8aa383620 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03dl-9330311100-6954e786ce7076967e7a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0000000090-bd2e8e696de1f136cc6a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0000000090-f81c160929343278ad18 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-7000000790-3d32ea7f595e9c5dfbd5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0000000090-49e857464c3bffe00892 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03k9-3000000490-b960199f9e5946c1015d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-6000000930-6774dd5e894d6336ce14 | 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 | FDB012271 |
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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 | 56671523 |
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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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