Structure database (LMSD)
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  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01010104
Common NameCucurbitacin B
Systematic Name-
Synonyms-
Exact Mass
558.3193 (neutral)    Calculate m/z:
FormulaC32H46O8
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
AbbrevST 32:6;O8
PubChem CID5281316
KEGG IDC08794
CHEBI ID3941
CAYMAN ID14820
InChIKeyIXQKXEUSCPEQRD-DKRGWESNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1
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SMILES
[C@@]12(C)C[C@H]([C@]([H])([C@](O)(C)C(=O)/C=C/C(C)(C)OC(=O)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
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms40Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume		567.20Topological Polar
Surface Area		138.20Hydrogen
Bond Donors		3Hydrogen
Bond Acceptors		8
 logP4.64Molar
Refractivity		149.81