Structure database (LMSD)

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LM IDLMST01010103
Common NameCucurbitacin A (W)
Systematic Name-
Synonyms-
Exact Mass
574.3142 (neutral)    Calculate m/z:
FormulaC32H46O9
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
PubChem CID5281315
KEGG IDC08793
InChIKeyIHTCCHVMPGDDSL-IVNGUWCNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C32H46O9/c1-17(34)41-27(2,3)12-11-23(37)31(8,40)25-21(36)14-29(6)22-10-
9-18-19(13-20(35)26(39)28(18,4)5)32(22,16-33)24(38)15-30(25,29)7/h9,11-12,19-22,
25,33,35-36,40H,10,13-16H2,1-8H3/b12-11+/t19-,20+,21-,22+,25+,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([C@
@H](O)C[C@@]21[H])=O)[C@](O)(C)C(=O)/C=C/C(C)(C)OC(=O)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms41Rings4Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
575.99Topological Polar
Surface Area
158.43Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
9
 logP3.90Molar
Refractivity
151.72