Structure Database (LMSD)
Common Name
(9Z,11E)-12-((3S,5R)-5-((R)-1-hydroxypropyl)-1,2-dioxolan-3-yl)dodeca-9,11-dienoic acid
Systematic Name
(9Z,11E)-12-((3S,5R)-5-((R)-1-hydroxypropyl)-1,2-dioxolan-3-yl)dodeca-9,11-dienoic acid
Synonyms
LM ID
LMFA02050001
Formula
Exact Mass
Calculate m/z
326.209325
Sum Composition
Status
Active
3D model of (9Z,11E)-12-((3S,5R)-5-((R)-1-hydroxypropyl)-1,2-dioxolan-3-yl)dodeca-9,11-dienoic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Reference
Lipoxygenase-catalyzed transformation of epoxy fatty acids to hydroxy-endoperoxides: a potential P450 and lipoxygenase interaction.
J Lipid Res. 2014 Dec;55(12):2587-96. doi: 10.1194/jlr.M054072.
Teder T, Boeglin WE, Brash AR.
J Lipid Res. 2014 Dec;55(12):2587-96. doi: 10.1194/jlr.M054072.
Teder T, Boeglin WE, Brash AR.
String Representations
InChiKey (Click to copy)
NHKZWYFRFFWLDJ-SCISLTCXSA-N
InChi (Click to copy)
InChI=1S/C18H30O5/c1-2-16(19)17-14-15(22-23-17)12-10-8-6-4-3-5-7-9-11-13-18(20)21/h6,8,10,12,15-17,19H,2-5,7,9,11,13-14H2,1H3,(H,20,21)/b8-6-,12-10+/t15-,16-,17-/m1/s1
SMILES (Click to copy)
C(CCCCCCC(=O)O)/C=C\C=C\[C@H]1OO[C@@H]([C@H](O)CC)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
23
Rings
1
Aromatic Rings
0
Rotatable Bonds
12
Van der Waals Molecular Volume
343.63
Topological Polar Surface Area
80.13
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
5
logP
4.63
Molar Refractivity
90.43
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Created at
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Updated at
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