Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01040135
Common Name-
Systematic Namestigmast-25-en-3β-ol
Synonyms-
Exact Mass
414.3862 (neutral)    Calculate m/z:
FormulaC29H50O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassStigmasterols and C24-ethyl derivatives [ST0104]
LIPIDBANK IDSST9120
PubChem CID6321371
InChIKeyKLBGJWZOEBVXJL-HRJGVYIJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C29H50O/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/h20-27,30H,2,7-18H2,1,3-6H3/t20-,21-,22+,23+,24+,
25-,26+,27+,28+,29-/m1/s1
SMILESC1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC[C@@H](CC)C(C)=C)CC[C@@]
4([H])[C@]3([H])CC[C@@]2([H])C[C@@H](O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
466.97Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.31Molar
Refractivity
128.73