Structure database (LMSD)

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LM IDLMST01160010
Common Name4β-Hydroxywithanolide E
Systematic Name15-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-6,12,15-
trihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0ω{2,7}.0ω{7,9}.0ω{12,
16}]octadec-4-en-3-one
Synonyms-
Exact Mass
502.2567 (neutral)    Calculate m/z:
FormulaC28H38O8
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassWithanolides and derivatives [ST0116]
PubChem CID3836120
HMDB IDHMDB0034059
InChIKeyUPBUGICUKQIKTJ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C28H38O8/c1-14-12-20(35-22(31)15(14)2)25(5,32)27(34)11-10-26(33)17-13-2
1-28(36-21)19(30)7-6-18(29)24(28,4)16(17)8-9-23(26,27)3/h6-7,16-17,19-21,30,32-3
4H,8-13H2,1-5H3
SMILESOC1(C2(CCC3C4(C(C=CC(O)C54OC5CC3C2(O)CC1)=O)C)C)C(O)(C)C1OC(=O)C(C)=C(C1)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms36Rings6Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
478.56Topological Polar
Surface Area
138.89Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
8
 logP3.73Molar
Refractivity
131.02