Structure Database (LMSD)

Common Name
Cholesteryl nitrolinoleate
Systematic Name
cholest-5-en-3β-yl (13-nitro-9Z,12Z-octadecadienoate)
Synonyms
LM ID
LMST01020028
Status
Active
Exact Mass
Calculate m/z
693.569609
Formula
C45H75NO4
Show lipids differing only in stereochemistry/bond geometry
Download as...
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)
DBECUTYNMXMLET-QKBQTZBKSA-N
InChi (Click to copy)
InChI=1S/C45H75NO4/c1-7-8-16-22-37(46(48)49)23-17-14-12-10-9-11-13-15-18-24-43(47)50-38-29-31-44(5)36(33-38)25-26-39-41-28-27-40(35(4)21-19-20-34(2)3)45(41,6)32-30-42(39)44/h12,14,23,25,34-35,38-42H,7-11,13,15-22,24,26-33H2,1-6H3/b14-12-,37-23+/t35-,38+,39+,40-,41+,42+,44+,45-/m1/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](OC(=O)CCCCCCC/C=C\C/C=C(/[N+]([O-])=O)\CCCCC)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCCC(C)C)CC[C@@]21[H])[H]

References

Other Databases

PubChem CID
24779607

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 4
Aromatic Rings 0
Rotatable Bonds 22
Van der Waals Molecular Volume 770.58
Topological Polar Surface Area 69.44
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 13.64
Molar Refractivity 208.73

Admin

Created at
-
Updated at
-