Structure Database (LMSD)

Common Name
Annosquatin-II
Systematic Name
Synonyms
LM ID
LMPK03000035
Status
Active
Exact Mass
Calculate m/z
638.47577
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)
MGIQKOFFBJBJLR-HDHYLNFSSA-N
InChi (Click to copy)
InChI=1S/C37H66O8/c1-3-4-12-17-33(40)35-22-23-36(45-35)34(41)21-18-30(39)26-32-20-19-31(44-32)16-14-11-9-7-5-6-8-10-13-15-29(38)25-28-24-27(2)43-37(28)42/h24,27,29-36,38-41H,3-23,25-26H2,1-2H3/t27-,29?,30-,31+,32-,33+,34-,35-,36-/m0/s1
SMILES (Click to copy)
C1(CC(O)CCCCCCCCCCC[C@@H]2CC[C@H](O2)C[C@@H](O)CC[C@H](O)[C@H]2O[C@H]([C@H](O)CCCCC)CC2)C(=O)O[C@@H](C)C=1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Annona squamosa (#301693)
Magnoliopsida (#3398)
Cytotoxic bistetrahydrofuran annonaceous acetogenins from the seeds of Annona squamosa.,
J Nat Prod, 2011
Pubmed ID: 22011319

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 3
Aromatic Rings 0
Rotatable Bonds 25
Van der Waals Molecular Volume 676.62
Topological Polar Surface Area 131.89
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 9.41
Molar Refractivity 181.46

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