Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01010111
Common NameCucurbitacin J
Systematic Name-
Synonyms-
Exact Mass
532.3036 (neutral)    Calculate m/z:
FormulaC30H44O8
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
PubChem CID441819
KEGG IDC08801
InChIKeyFBGLZDYMEULGSX-IDZQOQCMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H44O8/c1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(
3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,11,16,18-20,23,31-33,
37-38H,10,12-14H2,1-8H3/t16-,18-,19+,20?,23+,27+,28-,29+,30+/m1/s1
SMILES[C@@]12(C)C[C@H]([C@]([H])([C@](O)(C)C(=O)CC(O)C(O)(C)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 Atoms38Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
535.24Topological Polar
Surface Area
152.36Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
8
 logP3.96Molar
Refractivity
141.84