Structure database (LMSD)

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LM IDLMST01010114
Common NameCucurbitacin P
Systematic Name-
Synonyms-
Exact Mass
520.3400 (neutral)    Calculate m/z:
FormulaC30H48O7
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
PubChem CID441822
KEGG IDC08804
InChIKeyVVBWBGOEAVGFTN-SYJGCRHZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H48O7/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/h9,17-20,23-24,31-32,35-37H
,10-15H2,1-8H3/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)CCC(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 Bonds5
 van der Waals
Molecular Volume
531.73Topological Polar
Surface Area
135.29Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
7
 logP4.38Molar
Refractivity
141.87