Structure Database (LMSD)
Common Name
alpha-15,16-DiHODE
Systematic Name
(+/-)-15,16-dihydroxy-9Z,12Z-octadecadienoic acid
Synonyms
LM ID
LMFA02000047
Formula
Exact Mass
Calculate m/z
312.23006
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of alpha-15,16-DiHODE
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)
LKLLJYJTYPVCID-OHPMOLHNSA-N
InChi (Click to copy)
InChI=1S/C18H32O4/c1-2-16(19)17(20)14-12-10-8-6-4-3-5-7-9-11-13-15-18(21)22/h4,6,10,12,16-17,19-20H,2-3,5,7-9,11,13-15H2,1H3,(H,21,22)/b6-4-,12-10-
SMILES (Click to copy)
C(CCCCCCC/C=C\C/C=C\CC(O)C(O)CC)(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
0
Aromatic Rings
0
Rotatable Bonds
14
Van der Waals Molecular Volume
347.20
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
4.40
Molar Refractivity
90.80
Admin
Created at
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Updated at
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