Structure Database (LMSD)
Common Name
12-HpODE
Systematic Name
12-hydroperoxy-9Z,13E-octadecadienoic acid
Synonyms
LM ID
LMFA02000102
Formula
Exact Mass
Calculate m/z
312.23006
Sum Composition
Status
Curated
3D model of 12-HpODE
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
SYVVYQKENYQBSX-MMFCQQQJSA-N
InChi (Click to copy)
InChI=1S/C18H32O4/c1-2-3-4-11-14-17(22-21)15-12-9-7-5-6-8-10-13-16-18(19)20/h9,11-12,14,17,21H,2-8,10,13,15-16H2,1H3,(H,19,20)/b12-9-,14-11+
SMILES (Click to copy)
C(CCCCCCC(=O)O)/C=C\CC(OO)/C=C/CCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
0
Aromatic Rings
0
Rotatable Bonds
15
Van der Waals Molecular Volume
347.20
Topological Polar Surface Area
66.76
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
5.81
Molar Refractivity
90.25
Admin
Created at
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Updated at
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