Structure Database (LMSD)
Common Name
alpha-12,13-DiHODE
Systematic Name
(+/-)-12,13-dihydroxy-9Z,15Z-octadecadienoic acid
Synonyms
LM ID
LMFA02000046
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-12,13-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)
RGRKFKRAFZJQMS-OOHFSOINSA-N
InChi (Click to copy)
InChI=1S/C18H32O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h3,8,10-11,16-17,19-20H,2,4-7,9,12-15H2,1H3,(H,21,22)/b10-3-,11-8-
SMILES (Click to copy)
C(CCCCCCC/C=C\CC(O)C(O)C/C=C\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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