Structure Database (LMSD)

Common Name
Squamocenin
Systematic Name
Synonyms
LM ID
LMPK03000059
Status
Active
Exact Mass
Calculate m/z
544.44916
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)
AXCHEQKQXURTDA-LRPTWTJHSA-N
InChi (Click to copy)
InChI=1S/C35H60O4/c1-3-4-5-6-7-8-12-15-18-21-24-31-33(38-31)26-27-34-32(39-34)25-22-19-16-13-10-9-11-14-17-20-23-30-28-29(2)37-35(30)36/h15,18,28-29,31-34H,3-14,16-17,19-27H2,1-2H3/b18-15-/t29-,31?,32?,33?,34?/m0/s1
SMILES (Click to copy)
C1(CCC2OC2CCCCCCCCCCCCC2C(=O)O[C@@H](C)C=2)OC1CC/C=C\CCCCCCCC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Annona squamosa (#301693)
Magnoliopsida (#3398)
Annonaceous acetogenins: Precursors from the seeds of Annona squamosa,
Phytochem. Letts., 2009

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 3
Aromatic Rings 0
Rotatable Bonds 26
Van der Waals Molecular Volume 604.22
Topological Polar Surface Area 53.43
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 11.37
Molar Refractivity 164.52

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Created at
11th Jun 2020
Updated at
11th Jun 2020