Record Information |
---|
Version | 1.0 |
---|
Creation Date | 2016-05-26 00:12:12 UTC |
---|
Update Date | 2016-11-09 01:18:36 UTC |
---|
Accession Number | CHEM028076 |
---|
Identification |
---|
Common Name | Cyclosquamosin B |
---|
Class | Small Molecule |
---|
Description | Constituent of the seeds of Annona squamosa (sugar apple). Cyclosquamosin B is found in fruits. |
---|
Contaminant Sources | |
---|
Contaminant Type | Not Available |
---|
Chemical Structure | |
---|
Synonyms | Not Available |
---|
Chemical Formula | C39H65N9O10S |
---|
Average Molecular Mass | 852.060 g/mol |
---|
Monoisotopic Mass | 851.458 g/mol |
---|
CAS Registry Number | Not Available |
---|
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]-19-methyl-15-(2-methylpropyl)-12-[2-(methylsulfanyl)ethyl]-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 |
---|
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]-19-methyl-15-(2-methylpropyl)-12-[2-(methylsulfanyl)ethyl]-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 |
---|
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])(CCSC)N=C(O)[C@]([H])(CC(C)C)N=C(O)CN(C)C1=O)[C@]([H])(C)CC |
---|
InChI Identifier | InChI=1S/C39H65N9O10S/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(15-18-59-7)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 |
---|
InChI Key | KWUHGHLCSWZXRH-XQJMZRAESA-N |
---|
Chemical Taxonomy |
---|
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. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic acids and derivatives |
---|
Class | Carboxylic acids and derivatives |
---|
Sub Class | Amino acids, peptides, and analogues |
---|
Direct Parent | Oligopeptides |
---|
Alternative Parents | |
---|
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
- Thioether
- Sulfenyl compound
- Dialkylthioether
- Organoheterocyclic compound
- Azacycle
- Hydrocarbon derivative
- Alcohol
- Carbonyl group
- Organic oxide
- Organic nitrogen compound
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Aliphatic heteropolycyclic compound
|
---|
Molecular Framework | Aliphatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Biological Properties |
---|
Status | Detected and Not Quantified |
---|
Origin | Not Available |
---|
Cellular Locations | Not Available |
---|
Biofluid Locations | Not Available |
---|
Tissue Locations | Not Available |
---|
Pathways | Not Available |
---|
Applications | Not Available |
---|
Biological Roles | Not Available |
---|
Chemical Roles | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Appearance | Not Available |
---|
Experimental Properties | Property | Value |
---|
Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
|
---|
Predicted Properties | |
---|
Spectra |
---|
Spectra | Spectrum Type | Description | Splash Key | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00lr-0000000190-63efe2e0bc403be20914 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014r-1000000290-6795c6140d8b391dd0db | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-106r-6923200000-0cac776bc42d7ebb7184 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0k9t-5200000290-6461e9c7b82befa62144 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0532-9000000230-59a70624c6b4a6fb18bb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9220110100-c130ef27afef1256069f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0000000090-7f070c8da8231a163a75 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0000000090-7d382b17cbda65953400 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03fu-9000000870-7ed4449ff9746f34c530 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0000000090-15b11ce31ccb1dd5147f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0pbi-1000000390-4fd55c9dcba2fc9f48ee | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-002f-5000000910-08bfa8d29825e51daaf2 | Spectrum |
|
---|
Toxicity Profile |
---|
Route of Exposure | Not Available |
---|
Mechanism of Toxicity | Not Available |
---|
Metabolism | Not Available |
---|
Toxicity Values | Not Available |
---|
Lethal Dose | Not Available |
---|
Carcinogenicity (IARC Classification) | Not Available |
---|
Uses/Sources | Not Available |
---|
Minimum Risk Level | Not Available |
---|
Health Effects | Not Available |
---|
Symptoms | Not Available |
---|
Treatment | Not Available |
---|
Concentrations |
---|
| Not Available |
---|
External Links |
---|
DrugBank ID | Not Available |
---|
HMDB ID | Not Available |
---|
FooDB ID | FDB012180 |
---|
Phenol Explorer ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
BiGG ID | Not Available |
---|
BioCyc ID | Not Available |
---|
METLIN ID | Not Available |
---|
PDB ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
Chemspider ID | Not Available |
---|
ChEBI ID | Not Available |
---|
PubChem Compound ID | 56671522 |
---|
Kegg Compound ID | Not Available |
---|
YMDB ID | Not Available |
---|
ECMDB ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
MSDS | Not Available |
---|
General References | Not Available |
---|