Structure Database (LMSD)

Common Name
Squamocin-V
Systematic Name
Synonyms
LM ID
LMPK03000030
Formula
C38H70O6
Exact Mass
Calculate m/z
622.51724
Status
Curated
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)
Three cytotoxic Annonaceous acetogenins from the seeds of Annona squamosa,
Phytochem. Letts., 2016

String Representations

InChiKey (Click to copy)
JQPHDLRBUUEASB-SRNHZDMLSA-N
InChi (Click to copy)
InChI=1S/C38H70O6/c1-3-4-5-6-7-8-9-13-16-19-22-25-34(40)36-27-28-37(44-36)35(41)26-23-20-17-14-11-10-12-15-18-21-24-33(39)30-32-29-31(2)43-38(32)42/h29,31,33-37,39-41H,3-28,30H2,1-2H3/t31-,33+,34+,35+,36+,37+/m0/s1
SMILES (Click to copy)
C1[C@H]([C@H](O)CCCCCCCCCCCC[C@@H](O)CC2C(=O)O[C@@H](C)C=2)O[C@@H]([C@H](O)CCCCCCCCCCCCC)C1

Other Databases

PubChem CID
171121157

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 2
Aromatic Rings 0
Rotatable Bonds 29
Van der Waals Molecular Volume 688.70
Topological Polar Surface Area 100.36
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 10.98
Molar Refractivity 183.72

Admin

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