Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01010107
Common NameCucurbitacin E
Systematic Name-
Synonyms-
Exact Mass
556.3036 (neutral)    Calculate m/z:
FormulaC32H44O8
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
PubChem CID5281319
KEGG IDC08797
CAYMAN ID14821
InChIKeyNDYMQXYDSVBNLL-MUYMLXPFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-
10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22
,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1
SMILES[C@@]12(C)C[C@H]([C@]([H])([C@](O)(C)C(=O)/C=C/C(C)(C)OC(=O)C)[C@@]1(C)CC([C@@]1
(C)[C@]3([H])C=C(C(=O)C(C)(C)C3=CC[C@@]21[H])O)=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms40Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
564.56Topological Polar
Surface Area
138.20Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
8
 logP5.05Molar
Refractivity
149.39