Structure database (LMSD)

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LM IDLMPK03000012
Common NameSquamocin
Systematic Name-
Synonyms-
Exact Mass
622.4809 (neutral)    Calculate m/z:
FormulaC37H66O7
CategoryPolyketides [PK]
Main ClassAnnonaceae acetogenins [PK03]
Sub Class-
PubChem CID42607503
InChIKeyDAEFUOXKPZLQMM-YHXYPNLASA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C37H66O7/c1-3-4-5-15-19-30(38)20-17-22-32(40)34-24-26-36(44-34)35-25-23
-33(43-35)31(39)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(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-
StatusActive
ReferencesBiochem J. 1994 July 1; 301(Pt 1): 161-167.
Calculated physicochemical properties (?):
 Heavy Atoms44Rings3Aromatic Rings0Rotatable Bonds25
 van der Waals
Molecular Volume
667.83Topological Polar
Surface Area
111.66Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
7
 logP10.15Molar
Refractivity
179.56