Structure Database (LMSD)

Common Name
Squafosacin C
Systematic Name
Synonyms
LM ID
LMPK03000051
Status
Active
Exact Mass
Calculate m/z
608.50159
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)
FFYADDYFFJTVSC-URCADZRVSA-N
InChi (Click to copy)
InChI=1S/C37H68O6/c1-3-4-5-6-7-8-9-10-15-20-25-33(39)35-27-28-36(43-35)34(40)26-21-16-19-24-32(38)23-18-14-12-11-13-17-22-31-29-30(2)42-37(31)41/h29-30,32-36,38-40H,3-28H2,1-2H3/t30-,32?,33+,34+,35+,36+/m0/s1
SMILES (Click to copy)
C(CCCC(O)CCCCC[C@@H](O)[C@H]1CC[C@H]([C@@H](CCCCCCCCCCCC)O)O1)CCCCC1C(=O)O[C@@H](C)C=1

References

Reference
Mono-tetrahydrofuran Annonaceous Acetogenins From Annona Squamosa as Cytotoxic Agents and Calcium Ion Chelators
J. Nat. Prod. 2008
DOI: 10.1021/np0704957
PMID: 18419154

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 43
Rings 2
Aromatic Rings 0
Rotatable Bonds 28
Van der Waals Molecular Volume 671.40
Topological Polar Surface Area 100.36
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 10.59
Molar Refractivity 179.11

Admin

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