Structure Database (LMSD)

Common Name
Squafosacin G
Systematic Name
Synonyms
LM ID
LMPK03000052
Status
Active
Exact Mass
Calculate m/z
592.506675
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)
GXSLYZATMZIZRT-WJYZGMOXSA-N
InChi (Click to copy)
InChI=1S/C37H68O5/c1-3-4-5-6-7-17-20-23-26-33(38)35-28-29-36(42-35)34(39)27-24-21-18-15-13-11-9-8-10-12-14-16-19-22-25-32-30-31(2)41-37(32)40/h30-31,33-36,38-39H,3-29H2,1-2H3/t31-,33-,34-,35+,36-/m0/s1
SMILES (Click to copy)
C(CCCCCCCCCCC[C@H](O)[C@@H]1CC[C@H]([C@H](CCCCCCCCCC)O)O1)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

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 2
Aromatic Rings 0
Rotatable Bonds 28
Van der Waals Molecular Volume 662.61
Topological Polar Surface Area 80.13
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 11.33
Molar Refractivity 177.20

Admin

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