Structure Database (LMSD)

Common Name
Squamocin-V
Systematic Name
Synonyms
LM ID
LMPK03000030
Status
Active
Exact Mass
Calculate m/z
622.51724
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)
JQPHDLRBUUEASB-SRNHZDMLSA-N
InChi (Click to copy)
InChI=1S/C38H70O6/c1-3-4-5-6-7-8-9-13-16-19-22-25-34(40)36-27-28-37(44-36)35(41)26-23-20-17-14-11-10-12-15-18-21-24-33(39)30-32-29-31(2)43-38(32)42/h29,31,33-37,39-41H,3-28,30H2,1-2H3/t31-,33+,34+,35+,36+,37+/m0/s1
SMILES (Click to copy)
C1[C@H]([C@H](O)CCCCCCCCCCCC[C@@H](O)CC2C(=O)O[C@@H](C)C=2)O[C@@H]([C@H](O)CCCCCCCCCCCCC)C1

References

Reference
Three cytotoxic Annonaceous acetogenins from the seeds of Annona squamosa
Phytochem. Letts. 2016
DOI: 10.1016/j.phytol.2016.03.006

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Annona squamosa (#301693)
Magnoliopsida (#3398)
Three cytotoxic Annonaceous acetogenins from the seeds of Annona squamosa,
Phytochem. Letts., 2016

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 2
Aromatic Rings 0
Rotatable Bonds 29
Van der Waals Molecular Volume 688.70
Topological Polar Surface Area 100.36
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 10.98
Molar Refractivity 183.72

Admin

Created at
7th Jun 2020
Updated at
7th Jun 2020