Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01010113
Common NameCucurbitacin O
Systematic Name-
Synonyms-
Exact Mass
518.3244 (neutral)    Calculate m/z:
FormulaC30H46O7
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
PubChem CID5281322
KEGG IDC08803
InChIKeyAOHIGMQGPFTKQX-SSGGGWRTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(
13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23-24,31-32,
35-37H,10,13-15H2,1-8H3/b12-11+/t17-,18-,19-,20+,23+,24-,27+,28-,29+,30+/m1/s1
SMILES[C@@]12(C)C[C@H]([C@]([H])([C@](O)(C)C(=O)/C=C/C(O)(C)C)[C@@]1(C)CC([C@@]1(C)[C@
]3([H])C[C@H]([C@@H](O)C(C)(C)C3=CC[C@@]21[H])O)=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms37Rings4Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
529.09Topological Polar
Surface Area
135.29Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
7
 logP4.15Molar
Refractivity
141.78