Structure Database (LMSD)
Common Name
5S,15R-diHETE
Systematic Name
5S,15R-dihydroxy-6E,8Z,11Z,13E-eicosatetraenoic acid
Synonyms
LM ID
LMFA03060096
Formula
Exact Mass
Calculate m/z
336.23006
Sum Composition
Status
Active
3D model of 5S,15R-diHETE
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
UXGXCGPWGSUMNI-YLMOWEDUSA-N
InChi (Click to copy)
InChI=1S/C20H32O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h5-8,10-11,14-15,18-19,21-22H,2-4,9,12-13,16-17H2,1H3,(H,23,24)/b7-5-,8-6-,14-10+,15-11+/t18-,19-/m1/s1
SMILES (Click to copy)
C(O)(=O)CCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)CCCCC
References
Reference
Convergence of the 5-LOX and COX-2 pathways:
heme-catalyzed cleavage of the 5S-HETE-derived di-endoperoxide into aldehyde fragments.
Griesser M, Boeglin WE, Suzuki T, Schneider C.
J Lipid Res. 2009 Dec;50(12):2455-62
heme-catalyzed cleavage of the 5S-HETE-derived di-endoperoxide into aldehyde fragments.
Griesser M, Boeglin WE, Suzuki T, Schneider C.
J Lipid Res. 2009 Dec;50(12):2455-62
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
24
Rings
0
Aromatic Rings
0
Rotatable Bonds
14
Van der Waals Molecular Volume
376.52
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
4.73
Molar Refractivity
99.84
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Created at
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Updated at
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