Structure database (LMSD)

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LM IDLMST01160013
Common NamePhysalolactone B
Systematic Name14-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-5-hydroxy-
2,15-dimethyltetracyclo[8.7.0.0ω{2,7}.0ω{11,15}]heptadec-7-en-3-yl acetate
Synonyms-
Exact Mass
500.3138 (neutral)    Calculate m/z:
FormulaC30H44O6
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassWithanolides and derivatives [ST0116]
PubChem Compound ID (CID)53462649
HMDB IDHMDB34200
InChIKeyANGCIHCSPJLGME-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H44O6/c1-16-13-26(36-27(33)17(16)2)30(6,34)24-10-9-22-21-8-7-19-14-2
0(32)15-25(35-18(3)31)29(19,5)23(21)11-12-28(22,24)4/h7,20-26,32,34H,8-15H2,1-6H
3
SMILESCC(O)(C1CC(C)=C(C)C(=O)O1)C1CCC2C3CC=C4CC(O)CC(OC(C)=O)C4(C)C3CCC21C
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    
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