Structure database (LMSD)

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LM IDLMST01020032
Common Namelanosteryl oleate
Systematic Namelanosta-8,24-dien-3β-yl (9Z)-octadec-9-enoate
Synonyms-
Exact Mass
690.6315 (neutral)    Calculate m/z:
FormulaC48H82O2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSterol esters [ST0102]
PubChem CID25271609
CHEBI ID52382
InChIKeyDKYFEOWQCCNWLB-GYZZQDEESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C48H82O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-44(49)50-43-33-34-46(7)40-32-36-47(8)39(38(4)27-25-26-37(2)3)31-35-48(47,9)41(40)29-30-42(46)45(43,5)6/h17-18,26,38-39,42-43H,10-16,19-25,27-36H2,1-9H3/b18-17-/t38-,39-,42+,43+,46-,47-,48+/m1/s1
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SMILES
C1C[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)C(C)(C)[C@]2([H])CCC3=C([C@]21C)CC[C@]1(C)[C@@]([H])([C@@H](CC/C=C(/C)\C)C)CC[C@]13C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms50Rings4Aromatic Rings0Rotatable Bonds21
 van der Waals
Molecular Volume
796.54Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP15.35Molar
Refractivity
216.72