Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01010105
Common NameCucurbitacin C
Systematic Name-
Synonyms-
Exact Mass
560.3349 (neutral)    Calculate m/z:
FormulaC32H48O8
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
PubChem CID5281317
KEGG IDC08795
InChIKeyDGIGXLXLGBAJJN-TUOUHCSQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C32H48O8/c1-18(34)40-27(2,3)14-13-24(37)31(8,39)26-21(35)15-29(6)22-11-
9-19-20(10-12-23(36)28(19,4)5)32(22,17-33)25(38)16-30(26,29)7/h9,13-14,20-23,26,
33,35-36,39H,10-12,15-17H2,1-8H3/b14-13+/t20-,21-,22+,23+,26+,29+,30-,31+,32+/m1
/s1
SMILES[C@@]12(CO)C(=O)C[C@]3(C)[C@]([H])([C@H](O)C[C@@]3(C)[C@]1([H])CC=C1C(C)(C)[C@H]
(CC[C@@]21[H])O)[C@](O)(C)C(=O)/C=C/C(C)(C)OC(=O)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms40Rings4Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
569.84Topological Polar
Surface Area
141.36Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
8
 logP4.72Molar
Refractivity
151.33