Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01010106
Common NameCucurbitacin D
Systematic Name-
Synonyms-
Exact Mass
516.3087 (neutral)    Calculate m/z:
FormulaC30H44O7
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
PubChem CID5281318
KEGG IDC08796
InChIKeySRPHMISUTWFFKJ-QJNWWGCFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H44O7/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/h9,11-12,17-20,23,31-32,36-
37H,10,13-15H2,1-8H3/b12-11+/t17-,18+,19-,20+,23+,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(=O)C(C)(C)C3=CC[C@@]21[H])O)=O)O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms37Rings4Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
526.45Topological Polar
Surface Area
132.13Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
7
 logP4.07Molar
Refractivity
140.27