Structure Database (LMSD)

Common Name
Squamocenin
Systematic Name
Synonyms
LM ID
LMPK03000059
Formula
C35H60O4
Exact Mass
Calculate m/z
544.44916
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Annonaceae acetogenins [PK03]

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

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

Other Databases

PubChem CID
171121151

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

Admin

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