Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01160013
Common NamePhysalolactone B
Systematic Name(20R,22R)-1α-acetoxy-3?,20-dihydroxy-witha 5,24-dienolide
Synonyms3,20-Dihydroxy-26-oxo-22,26-epoxyergosta-5,24-dien-1-yl acetate
Exact Mass
500.3138 (neutral)    Calculate m/z:
FormulaC30H44O6
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassWithanolides and derivatives [ST0116]
AbbrevST 30:5;O6
PubChem CID157279
HMDB IDHMDB0034200
InChIKeyANGCIHCSPJLGME-RKCWJGHXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C30H44O6/c1-16-13-26(36-27(33)17(16)2)30(6,34)24-10-9-22-21-8-7-19-14-20(32)15-25(35-18(3)31)29(19,5)23(21)11-12-28(22,24)4/h7,20-26,32,34H,8-15H2,1-6H3/t20-,21+,22+,23+,24+,25+,26-,28+,29+,30-/m1/s1
Click to highlight InChI
SMILES
O1C(=O)C(C)=C(C)C[C@]1([H])[C@](O)([C@]1([H])[C@@]2(C)CC[C@@]3([H])[C@@]([H])(CC=C4C[C@@H](O)C[C@H](OC(C)=O)[C@@]43C)[C@]2([H])CC1)C
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms36Rings5Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
507.94Topological Polar
Surface Area
95.13Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP6.02Molar
Refractivity
137.68