Structure Database (LMSD)

Common Name
Cholesteryl 11-hydroperoxy-eicosatetraenoate
Systematic Name
cholest-5-en-3β-yl (15S-hydroperoxy-5Z,8Z,12E,14Z-eicosatetraenoate)
Synonyms
LM ID
LMST01020029
Status
Active
Exact Mass
Calculate m/z
704.57436
Formula
C47H76O4
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)
JLEGGACLWZYPAC-PBMFZXHMSA-N
InChi (Click to copy)
InChI=1S/C47H76O4/c1-7-8-9-10-12-15-18-24-39(51-49)25-19-16-13-11-14-17-20-26-45(48)50-40-31-33-46(5)38(35-40)27-28-41-43-30-29-42(37(4)23-21-22-36(2)3)47(43,6)34-32-44(41)46/h11-12,14-16,18-19,24,27,36-37,39-44,49H,7-10,13,17,20-23,25-26,28-35H2,1-6H3/b14-11-,15-12-,19-16-,24-18+/t37-,39?,40+,41+,42-,43+,44+,46+,47-/m1/s1
SMILES (Click to copy)
C(=C/C/C=C\CC(OO)/C=C/C=C\CCCCC)/CCCC(O[C@@H]1CC2=CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@]([H])(C)CCCC(C)C)[C@@]4(C)CC[C@]3([H])[C@@]2(C)CC1)=O

References

Other Databases

CHEBI ID
137247
PubChem CID
24779608

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 4
Aromatic Rings 0
Rotatable Bonds 22
Van der Waals Molecular Volume 791.54
Topological Polar Surface Area 55.76
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 14.30
Molar Refractivity 215.10

Admin

Created at
-
Updated at
-