Structure Database (LMSD)

Common Name
Squafosacin G
Systematic Name
Synonyms
LM ID
LMPK03000052
Formula
C37H68O5
Exact Mass
Calculate m/z
592.506675
Status
Active
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)
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

Other Databases

PubChem CID
44577073

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