Structure Database (LMSD)

Common Name
Squafosacin F
Systematic Name
Synonyms
LM ID
LMPK03000050
Formula
C35H64O5
Exact Mass
Calculate m/z
564.475375
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Annonaceae acetogenins [PK03]

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

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

Other Databases

PubChem CID
171121147

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