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
Classification
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
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
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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