Structure database (LMSD)

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LM IDLMST01160017
Common NameWithaferin A
Systematic Name2,3,3-trimethyl-2H-benzo[g]benzofuran-4,5-dione
SynonymsWithaferine A; NSC101088; NSC 273757; WITHAFERIN DERIV JPR, IOWA U. COMPOUND;
NSC-101088
Exact Mass
470.2668 (neutral)    Calculate m/z:
FormulaC28H38O6
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassWithanolides and derivatives [ST0116]
PubChem CID118701146
KEGG IDC08841
InChIKeyDBRXOUCRJQVYJQ-KAJAVFCBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C28H38O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34
-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31H,
5-6,9-13H2,1-4H3/t15-,16?,18+,19-,20-,21?,23-,24+,26+,27-,28+/m0/s1
SMILESO1[C@]2([H])CC3[C@]4([H])CC[C@]([H])([C@H](C)C5CC(C)=C(CO)C(=O)O5)[C@@]4(C)CC[C@
]3([H])[C@]3(C(C=C[C@@H]([C@]132)O)=O)C
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms34Rings6Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
460.98Topological Polar
Surface Area
98.43Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP4.78Molar
Refractivity
127.00