Structure Database (LMSD)

Common Name
lanosteryl oleate
Systematic Name
lanosta-8,24-dien-3β-yl (9Z)-octadec-9-enoate
Synonyms
LM ID
LMST01020032
Status
Active
Exact Mass
Calculate m/z
690.63148
Formula
C48H82O2
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Steryl esters [ST0102]

String Representations

InChiKey (Click to copy)
DKYFEOWQCCNWLB-GYZZQDEESA-N
InChi (Click to copy)
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
SMILES (Click to copy)
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

References

Other Databases

CHEBI ID
52382
PubChem CID
25271609

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 4
Aromatic Rings 0
Rotatable Bonds 21
Van der Waals Molecular Volume 796.54
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 15.35
Molar Refractivity 216.72

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Updated at
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