Structure Database (LMSD)
Common Name
11,13-dimethoxy-12-hydroxy-9-octadecenoic acid
Systematic Name
11,13-dimethoxy-12-hydroxy-9-octadecenoic acid
Synonyms
LM ID
LMFA01080003
Formula
Exact Mass
Calculate m/z
358.271925
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of 11,13-dimethoxy-12-hydroxy-9-octadecenoic acid
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)
MQWZCHDMBWJFTK-NTCAYCPXSA-N
InChi (Click to copy)
InChI=1S/C20H38O5/c1-4-5-11-14-17(24-2)20(23)18(25-3)15-12-9-7-6-8-10-13-16-19(21)22/h12,15,17-18,20,23H,4-11,13-14,16H2,1-3H3,(H,21,22)/b15-12+
SMILES (Click to copy)
C(/C(OC)C(O)C(OC)CCCCC)=C\CCCCCCCC(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
0
Aromatic Rings
0
Rotatable Bonds
17
Van der Waals Molecular Volume
393.23
Topological Polar Surface Area
75.99
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
5
logP
5.19
Molar Refractivity
102.37
Admin
Created at
-
Updated at
-