Structure database (LMSD)

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LM IDLMST01160014
Common NamePhysalolactone C
Systematic Name6-(1-{8-chloro-6,7,14-trihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0ω{2,
7}.0ω{11,15}]heptadeca-4,11-dien-14-yl}-1-hydroxyethyl)-3,4-dimethyl-5,6-
dihydro-2H-pyran-2-one
Synonyms-
Exact Mass
520.2228 (neutral)    Calculate m/z:
FormulaC28H37ClO7
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassWithanolides and derivatives [ST0116]
PubChem CID53463094
HMDB IDHMDB0030142
InChIKeyBSLUVQZIEQFEOT-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C28H37ClO7/c1-14-12-22(36-23(32)15(14)2)26(5,33)27(34)11-9-17-16-13-19(
29)28(35)21(31)7-6-20(30)25(28,4)18(16)8-10-24(17,27)3/h6-7,9,16,18-19,21-22,31,
33-35H,8,10-13H2,1-5H3
SMILESO1C(=O)C(C)=C(C)CC1C(O)(C)C1(C2(C)CCC3C(CC(C4(C(O)C=CC(C34C)=O)O)Cl)C2=CC1)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms36Rings5Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
494.70Topological Polar
Surface Area
126.36Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
7
 logP4.45Molar
Refractivity
136.01