Structure Database (LMSD)

Common Name
Squamocin-IV
Systematic Name
Synonyms
LM ID
LMPK03000031
Formula
C37H66O7
Exact Mass
Calculate m/z
622.480855
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)
Three cytotoxic Annonaceous acetogenins from the seeds of Annona squamosa,
Phytochem. Letts., 2016

String Representations

InChiKey (Click to copy)
AIJZWALQDALSSX-AMLIZLLNSA-N
InChi (Click to copy)
InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-13-21-31(39)33-23-25-35(43-33)36-26-24-34(44-36)32(40)22-17-16-20-30(38)19-15-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30?,31+,32+,33-,34+,35-,36+/m0/s1
SMILES (Click to copy)
[C@H](O)([C@H]1O[C@@H](CC1)[C@@H]1O[C@H](CC1)[C@H](O)CCCCC(O)CCCCC1C(=O)O[C@@H](C)C=1)CCCCCCCCCCCCC

Other Databases

PubChem CID
171121155

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 3
Aromatic Rings 0
Rotatable Bonds 25
Van der Waals Molecular Volume 667.83
Topological Polar Surface Area 111.66
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 10.15
Molar Refractivity 179.56

Admin

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