Structure Database (LMSD)
Common Name
9S-HpETE
Systematic Name
9S-hydroperoxy-5Z,7E,11Z,14Z-eicosatetraenoic acid
Synonyms
LM ID
LMFA03060072
Formula
Exact Mass
Calculate m/z
336.23006
Sum Composition
Status
Active
3D model of 9S-HpETE
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
String Representations
InChiKey (Click to copy)
LIYCOTUUWOESJK-VBLHFSPLSA-N
InChi (Click to copy)
InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-10-13-16-19(24-23)17-14-11-9-12-15-18-20(21)22/h6-7,9-11,13-14,17,19,23H,2-5,8,12,15-16,18H2,1H3,(H,21,22)/b7-6-,11-9-,13-10-,17-14+/t19-/m0/s1
SMILES (Click to copy)
[C@H](OO)(C/C=C\C/C=C\CCCCC)/C=C/C=C\CCCC(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
24
Rings
0
Aromatic Rings
0
Rotatable Bonds
15
Van der Waals Molecular Volume
376.52
Topological Polar Surface Area
66.76
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
6.14
Molar Refractivity
99.30
Admin
Created at
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Updated at
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