Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0103330002
Common NameGossypol (W)
Systematic Name-
Synonyms-
Exact Mass
518.1941 (neutral)    Calculate m/z:
FormulaC30H30O8
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Cadinane sesquiterpenoids [PR010333]
PubChem CID3503
KEGG IDC07667
HMDB IDHMDB0040723
CAYMAN ID14482
InChIKeyQBKSWRVVCFFDOT-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-
14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
SMILESC12C=C(C(C3C(C)=CC4C(C(C)C)=C(C(O)=C(C=O)C=4C=3O)O)=C(O)C=1C(C=O)=C(C(O)=C2C(C)C
)O)C
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms38Rings4Aromatic Rings4Rotatable Bonds5
 van der Waals
Molecular Volume
473.16Topological Polar
Surface Area
155.52Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
8
 logP6.38Molar
Refractivity
145.31