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
Formula
C47H76O4
Exact Mass
Calculate m/z
704.57436
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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

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

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Created at
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Updated at
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