Structure Database (LMSD)
Common Name
12S-HpETE
Systematic Name
12S-hydroperoxy-5Z,8Z,10E,14Z-eicosatetraenoic acid
Synonyms
LM ID
LMFA03060013
Formula
Exact Mass
Calculate m/z
336.23006
Sum Composition
Status
Active
3D model of 12S-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)
ZIOZYRSDNLNNNJ-LQWMCKPYSA-N
InChi (Click to copy)
InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1
SMILES (Click to copy)
C(=C/C/C=C\CCCC(=O)O)/C=C/[C@@H](OO)C/C=C\CCCCC
Other Databases
KEGG ID
HMDB ID
CHEBI ID
LIPIDBANK ID
XPR6002
PubChem CID
SwissLipids ID
GuidePharm ID
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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