Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01040143
Common Name-
Systematic Namestigmasta-8,22E-dien-3β-ol
Synonyms-
Exact Mass
412.3705 (neutral)    Calculate m/z:
FormulaC29H48O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassStigmasterols and C24-ethyl derivatives [ST0104]
LIPIDBANK IDSST9135
PubChem CID5283670
InChIKeyFQJAPGMYXUZOEN-XCTFYFDISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-
28(22,5)27(24)15-17-29(25,26)6/h8-9,19-23,25-26,30H,7,10-18H2,1-6H3/b9-8+/t20-,2
1-,22+,23+,25-,26+,28+,29-/m1/s1
SMILESC1[C@]2(C)C3CC[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/[C@@H](CC)C(C)C)CC[C@@]4([H])C
=3CC[C@@]2([H])C[C@@H](O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
464.33Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.23Molar
Refractivity
128.70