Structure Database (LMSD)

Common Name
Squafosacin F
Systematic Name
Synonyms
LM ID
LMPK03000050
Status
Active
Exact Mass
Calculate m/z
564.475375
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
RBSBTRALZZSVBA-DELMNNMYSA-N
InChi (Click to copy)
InChI=1S/C35H64O5/c1-3-4-5-6-7-8-12-15-18-21-24-31(36)33-26-27-34(40-33)32(37)25-22-19-16-13-10-9-11-14-17-20-23-30-28-29(2)39-35(30)38/h28-29,31-34,36-37H,3-27H2,1-2H3/t29-,31+,32+,33+,34-/m0/s1
SMILES (Click to copy)
C(CCCCCCC[C@@H](O)[C@H]1O[C@@H]([C@@H](CCCCCCCCCCCC)O)CC1)CCCCC1C(=O)O[C@@H](C)C=1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Annona squamosa (#301693)
Magnoliopsida (#3398)
Mono-tetrahydrofuran annonaceous acetogenins from Annona squamosa as cytotoxic agents and calcium ion chelators.,
J Nat Prod, 2008
Pubmed ID: 18419154

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 2
Aromatic Rings 0
Rotatable Bonds 26
Van der Waals Molecular Volume 628.01
Topological Polar Surface Area 80.13
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 10.55
Molar Refractivity 167.97

Admin

Created at
9th Jun 2020
Updated at
9th Jun 2020