Structure Database (LMSD)

Common Name
Annosquatin-II
Systematic Name
Synonyms
LM ID
LMPK03000035
Formula
C37H66O8
Exact Mass
Calculate m/z
638.47577
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)
Cytotoxic bistetrahydrofuran annonaceous acetogenins from the seeds of Annona squamosa.,
J Nat Prod, 2011
Pubmed ID: 22011319

String Representations

InChiKey (Click to copy)
MGIQKOFFBJBJLR-HDHYLNFSSA-N
InChi (Click to copy)
InChI=1S/C37H66O8/c1-3-4-12-17-33(40)35-22-23-36(45-35)34(41)21-18-30(39)26-32-20-19-31(44-32)16-14-11-9-7-5-6-8-10-13-15-29(38)25-28-24-27(2)43-37(28)42/h24,27,29-36,38-41H,3-23,25-26H2,1-2H3/t27-,29?,30-,31+,32-,33+,34-,35-,36-/m0/s1
SMILES (Click to copy)
C1(CC(O)CCCCCCCCCCC[C@@H]2CC[C@H](O2)C[C@@H](O)CC[C@H](O)[C@H]2O[C@H]([C@H](O)CCCCC)CC2)C(=O)O[C@@H](C)C=1

Other Databases

PubChem CID
171119284

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 3
Aromatic Rings 0
Rotatable Bonds 25
Van der Waals Molecular Volume 676.62
Topological Polar Surface Area 131.89
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 9.41
Molar Refractivity 181.46

Admin

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