Structure Database (LMSD)

Common Name
Squafosacin B
Systematic Name
Synonyms
LM ID
LMPK03000049
Formula
C37H68O7
Exact Mass
Calculate m/z
624.496505
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)
NNWVJTKJMJKOEU-CTBBGLRNSA-N
InChi (Click to copy)
InChI=1S/C37H68O7/c1-3-4-5-17-22-31(38)32(39)23-18-14-15-20-25-34(41)36-27-26-35(44-36)33(40)24-19-13-11-9-7-6-8-10-12-16-21-30-28-29(2)43-37(30)42/h28-29,31-36,38-41H,3-27H2,1-2H3/t29-,31?,32?,33+,34+,35+,36+/m0/s1
SMILES (Click to copy)
C(CCCCCCC[C@@H](O)[C@@H]1O[C@@H]([C@@H](CCCCCCC(O)C(O)CCCCCC)O)CC1)CCCCC1C(=O)O[C@@H](C)C=1

Other Databases

PubChem CID
44577070

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 2
Aromatic Rings 0
Rotatable Bonds 28
Van der Waals Molecular Volume 680.19
Topological Polar Surface Area 120.59
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 9.85
Molar Refractivity 181.01

Admin

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