Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01010167
Common Name3-dehydro-4-methylzymosterol
Systematic Name4-methyl-5α-cholesta-8,24-dien-3-one
Synonyms(5α)-4-methylcholesta-8,24-dien-3-one; 3-Keto-4-methylzymosterol
Exact Mass
396.3392 (neutral)    Calculate m/z:
FormulaC28H44O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
AbbrevST 28:3;O
PubChem CID24906328
KEGG IDC15816
CHEBI ID50593
SWISSLIPIDS IDSLM:000000316
InChIKeyDBPZYKHQDWKORQ-MWEYQPRESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24H,7,9-17H2,1-6H3/t19-,20?,22-,23+,24+,27-,28+/m1/s1
Click to highlight InChI
SMILES
C1CC(=O)C(C)[C@]2([H])CCC3=C([C@]21C)CC[C@]1(C)[C@@]([H])([C@H](C)CC/C=C(/C)\C)CC[C@]13[H]
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings4Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
444.39Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP7.91Molar
Refractivity
122.65