Structure Database (LMSD)

Common Name
Annosquacin B
Systematic Name
Synonyms
LM ID
LMPK03000044
Status
Active
Exact Mass
Calculate m/z
606.48594
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)
KUTVANUVEXPGGN-HJPPHTJLSA-N
InChi (Click to copy)
InChI=1S/C37H66O6/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-31(38)33-24-26-35(42-33)36-27-25-34(43-36)32(39)23-20-17-14-13-15-18-21-30-28-29(2)41-37(30)40/h28-29,31-36,38-39H,3-27H2,1-2H3/t29-,31-,32+,33+,34+,35+,36+/m0/s1
SMILES (Click to copy)
C([C@@H](O)[C@@H]1O[C@@H]([C@@H]2O[C@@H]([C@@H](O)CCCCCCCCCCCCCC)CC2)CC1)CCCCCCCC1C(=O)O[C@@H](C)C=1

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

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 3
Aromatic Rings 0
Rotatable Bonds 25
Van der Waals Molecular Volume 659.04
Topological Polar Surface Area 91.43
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 10.89
Molar Refractivity 177.66

Admin

Created at
8th Jun 2020
Updated at
8th Jun 2020