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
C20H38O5
Exact Mass
Calculate m/z
358.271925
Sum Composition
FA 20:1;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Methoxy fatty acids [FA0108]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

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

CHEBI ID
169478
LIPIDBANK ID
DFA8034
PubChem CID
5283023

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
-