Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01031240
Common Name-
Systematic Name4α-Methyl-5αergosta-22(E),24(28)-dien-3β-ol
Synonyms-
Exact Mass
412.3705 (neutral)    Calculate m/z:
FormulaC29H48O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassErgosterols and C24-methyl derivatives [ST0103]
AbbrevST 29:2;O
PubChem CID-
InChIKeyORPPUKHNDXTVIT-JLKVGPMGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h8-9,18,20-27,30H,3,10-17H2,1-2,4-7H3/b9-8+/t20-,21+,22+,23-,24+,25+,26+,27+,28-,29+/m1/s1
Click to highlight InChI
SMILES
C1C[C@H](O)[C@@H](C)[C@]2([H])CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)/C=C/C(C(C)C)=C)[C@@]4(C)CC[C@]3([H])[C@@]12C
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic RingsRotatable Bonds4
 van der Waals
Molecular Volume
464.33Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP7.94Molar
Refractivity
128.56