Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK03000034
Common NameAnnosquatin-I
Systematic Name-
Synonyms-
Exact Mass
656.4863 (neutral)    Calculate m/z:
FormulaC37H68O9
CategoryPolyketides [PK]
Main ClassAnnonaceae acetogenins [PK03]
Sub Class-
PubChem CID-
InChIKeyFQTXTFTZJMMIOC-KIAYFQORSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C37H66O8.H2O/c1-3-4-18-33(40)36(41)35-24-23-34(45-35)32(39)22-19-29(38)26-31-21-20-30(44-31)17-15-13-11-9-7-5-6-8-10-12-14-16-28-25-27(2)43-37(28)42;/h25,27,29-36,38-41H,3-24,26H2,1-2H3;1H2/t27-,29-,30+,31-,32-,33?,34-,35-,36+;/m0./s1
Click to highlight InChI
SMILES
C1(CCCCCCCCCCCCC[C@@H]2CC[C@H](O2)C[C@@H](O)CC[C@H](O)[C@H]2O[C@H]([C@H](O)C(O)CCCC)CC2)C(=O)O[C@@H](C)C=1.O
Click to highlight SMILES
StatusActive
ReferencesCytotoxic Bistetrahydrofuran Annonaceous Acetogenins From the Seeds of Annona Squamosa
J. Nat. Prod. 2011
DOI: 10.1021/np200708q
PMID: 22011319
Calculated physicochemical properties (?):
 Heavy Atoms45Rings3Aromatic Rings0Rotatable Bonds25
 van der Waals
Molecular Volume
676.62Topological Polar
Surface Area
131.89Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
8
 logP9.41Molar
Refractivity
181.46