Structure database (LMSD)

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LM IDLMST01020028
Common NameCholesteryl nitrolinoleate
Systematic Namecholest-5-en-3β-yl (13-nitro-9Z,12Z-octadecadienoate)
Synonyms-
Exact Mass
693.5696 (neutral)    Calculate m/z:
FormulaC45H75NO4
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSterol esters [ST0102]
PubChem CID24779607
InChIKeyDBECUTYNMXMLET-QKBQTZBKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
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SMILES
[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]
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms50Rings4Aromatic Rings0Rotatable Bonds22
 van der Waals
Molecular Volume
770.58Topological Polar
Surface Area
69.44Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
5
 logP13.64Molar
Refractivity
208.73