Structure Database (LMSD)

Common Name
Squafosacin C
Systematic Name
Synonyms
LM ID
LMPK03000051
Formula
C37H68O6
Exact Mass
Calculate m/z
608.50159
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)
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

Other Databases

PubChem CID
171121146

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