Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01031008
Common Nameepisteryl oleate
Systematic Name5α-ergosta-7,24(28)-dien-3β-yl (9Z)-octadec-9-enoate
Synonyms-
Exact Mass
662.6002 (neutral)    Calculate m/z:
FormulaC46H78O2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassErgosterols and C24-methyl derivatives [ST0103]
PubChem CID25271605
CHEBI ID52375
InChIKeyWXTXUXMQBSJEQW-PIJZSGCZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C46H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h15-16,27,35,37-39,41-43H,4,8-14,17-26,28-34H2,1-3,5-7H3/b16-15-/t37-,38+,39+,41-,42+,43+,45+,46-/m1/s1
Click to highlight InChI
SMILES
C1C[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)C[C@]2([H])CC=C3[C@@]([H])([C@]21C)CC[C@]1(C)[C@@]([H])([C@H](C)CCC(=C)C(C)C)CC[C@]13[H]
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms48Rings4Aromatic Rings0Rotatable Bonds22
 van der Waals
Molecular Volume
761.94Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP14.43Molar
Refractivity
207.41