Structure Database (LMSD)

Common Name
Annosquacin A
Systematic Name
Synonyms
LM ID
LMPK03000043
Status
Active
Exact Mass
Calculate m/z
578.45464
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)
IOOTXTULPVDGJN-LKSAKRJGSA-N
InChi (Click to copy)
InChI=1S/C35H62O6/c1-3-4-5-6-7-8-9-10-14-17-20-29(36)31-22-24-33(40-31)34-25-23-32(41-34)30(37)21-18-15-12-11-13-16-19-28-26-27(2)39-35(28)38/h26-27,29-34,36-37H,3-25H2,1-2H3/t27-,29-,30+,31+,32+,33+,34+/m0/s1
SMILES (Click to copy)
C([C@@H](O)[C@@H]1O[C@@H]([C@@H]2O[C@@H]([C@@H](O)CCCCCCCCCCCC)CC2)CC1)CCCCCCCC1C(=O)O[C@@H](C)C=1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Annona squamosa (#301693)
Magnoliopsida (#3398)
Six cytotoxic annonaceous acetogenins from Annona squamosa seeds.,
Food Chem, 2012
Pubmed ID: 22953811

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 3
Aromatic Rings 0
Rotatable Bonds 23
Van der Waals Molecular Volume 624.44
Topological Polar Surface Area 91.43
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 10.11
Molar Refractivity 168.42

Admin

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