Structure Database (LMSD)

Common Name
Squamosten B
Systematic Name
Synonyms
LM ID
LMPK03000022
Formula
C35H64O7
Exact Mass
Calculate m/z
596.465205
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
Helleborus lividus (#171890)
Magnoliopsida (#3398)
Eight new cytotoxic annonaceous acetogenins from the seeds of Annona squamosa.,
Chin J Nat Med, 2019
Pubmed ID: 31076132

String Representations

InChiKey (Click to copy)
YLBMVFCFHJKMOZ-XRUDIVONSA-N
InChi (Click to copy)
InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-16-21-31(38)33-23-24-34(42-33)32(39)22-17-11-10-13-18-29(36)19-14-12-15-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29?,30?,31-,32-,33-,34-/m0/s1
SMILES (Click to copy)
O=C1O[C@H](C=C1CC(O)CCCCCC(O)CCCCCC[C@H](O)[C@@H]1CC[C@H](O1)[C@@H](O)CCCCCCCCCC)C

Other Databases

PubChem CID
171121162

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 2
Aromatic Rings 0
Rotatable Bonds 26
Van der Waals Molecular Volume 645.59
Topological Polar Surface Area 120.59
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 9.07
Molar Refractivity 171.77

Admin

Created at
6th Jun 2020
Updated at
6th Jun 2020