Structure database (LMSD)

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LM IDLMST01160012
Common NamePhysalolactone
Systematic Name6-(1-{8-chloro-6,7,11,14-tetrahydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0ω{2,
7}.0ω{11,15}]heptadec-4-en-14-yl}-1-hydroxyethyl)-3,4-dimethyl-5,6-dihydro-2H-
pyran-2-one
Synonyms-
Exact Mass
538.2333 (neutral)    Calculate m/z:
FormulaC28H39ClO8
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassWithanolides and derivatives [ST0116]
PubChem CID433866
HMDB IDHMDB0034333
InChIKeyXCJUXWOCLLPHII-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C28H39ClO8/c1-14-12-21(37-22(32)15(14)2)25(5,33)27(35)11-10-26(34)17-13
-18(29)28(36)20(31)7-6-19(30)24(28,4)16(17)8-9-23(26,27)3/h6-7,16-18,20-21,31,33
-36H,8-13H2,1-5H3
SMILESC1C(=O)C2(C)C3CCC4(C)C(O)(C(O)(C5CC(C)=C(C)C(=O)O5)C)CCC4(O)C3CC(Cl)C2(O)C(O)C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms37Rings5Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
506.13Topological Polar
Surface Area
146.59Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
8
 logP3.93Molar
Refractivity
138.00