Structure Database (LMSD)

Common Name
Squamostatin D
Systematic Name
Synonyms
LM ID
LMPK03000029
Status
Active
Exact Mass
Calculate m/z
608.465205
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)
WQZQTAFMUZJWFN-KCTXJUDOSA-N
InChi (Click to copy)
InChI=1S/C36H64O7/c1-3-4-5-6-8-13-16-19-30(37)34-24-25-35(43-34)32(39)22-21-31(38)33-23-20-29(42-33)18-15-12-10-7-9-11-14-17-28-26-27(2)41-36(28)40/h26-27,29-35,37-39H,3-25H2,1-2H3/t27-,29+,30+,31-,32-,33-,34-,35-/m0/s1
SMILES (Click to copy)
C1[C@H](O[C@H]([C@H](O)CCCCCCCCC)C1)[C@@H](O)CC[C@H](O)[C@H]1O[C@H](CCCCCCCCCC2C(=O)O[C@@H](C)C=2)CC1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Annona squamosa (#301693)
Magnoliopsida (#3398)
Four cytotoxic annonaceous acetogenins from the seeds of Annona squamosa.,
Nat Prod Res, 2016
Pubmed ID: 26181648

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 3
Aromatic Rings 0
Rotatable Bonds 24
Van der Waals Molecular Volume 650.53
Topological Polar Surface Area 111.66
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 9.76
Molar Refractivity 174.94

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