Structure database (LMSD)

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LM IDLMST01020029
Common NameCholesteryl 11-hydroperoxy-eicosatetraenoate
Systematic Namecholest-5-en-3β-yl (15S-hydroperoxy-5Z,8Z,12E,14Z-eicosatetraenoate)
Synonyms-
Exact Mass
704.5744 (neutral)    Calculate m/z:
FormulaC47H76O4
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSterol esters [ST0102]
PubChem CID24779608
CHEBI ID137247
InChIKeyJLEGGACLWZYPAC-PBMFZXHMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
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SMILES
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
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms51Rings4Aromatic Rings0Rotatable Bonds22
 van der Waals
Molecular Volume
791.54Topological Polar
Surface Area
55.76Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP14.30Molar
Refractivity
215.10