Structure Database (LMSD)

Common Name
Squamoxinone-D
Systematic Name
Synonyms
LM ID
LMPK03000028
Formula
C37H66O6
Exact Mass
Calculate m/z
606.48594
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)
Four cytotoxic annonaceous acetogenins from the seeds of Annona squamosa.,
Nat Prod Res, 2016
Pubmed ID: 26181648

String Representations

InChiKey (Click to copy)
GOJQQOBYCXAKHM-PEANNUOLSA-N
InChi (Click to copy)
InChI=1S/C37H66O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24-33(39)35-26-27-36(43-35)34(40)25-22-19-16-17-20-23-32(38)29-31-28-30(2)42-37(31)41/h16-17,28,30,32-36,38-40H,3-15,18-27,29H2,1-2H3/b17-16+/t30-,32+,33+,34+,35+,36+/m0/s1
SMILES (Click to copy)
[C@@H](CCC/C=C/CC[C@@H](O)CC1C(=O)O[C@@H](C)C=1)([C@H]1CC[C@H]([C@H](O)CCCCCCCCCCCCCCCCC)O1)O

Other Databases

PubChem CID
171121167

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 2
Aromatic Rings 0
Rotatable Bonds 27
Van der Waals Molecular Volume 668.76
Topological Polar Surface Area 100.36
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 10.37
Molar Refractivity 179.01

Admin

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