Structure Database (LMSD)
Common Name
8-methoxy-13-hydroxy-9,11-octadecadienoic acid
Systematic Name
8-methoxy-13-hydroxy-9,11-octadecadienoic acid
Synonyms
LM ID
LMFA01080002
Formula
Exact Mass
Calculate m/z
326.24571
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of 8-methoxy-13-hydroxy-9,11-octadecadienoic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
FPDXRJMUHIDIMS-FVIOEUFFSA-N
InChi (Click to copy)
InChI=1S/C19H34O4/c1-3-4-7-12-17(20)13-10-11-15-18(23-2)14-8-5-6-9-16-19(21)22/h10-11,13,15,17-18,20H,3-9,12,14,16H2,1-2H3,(H,21,22)/b13-10+,15-11+
SMILES (Click to copy)
C(/C=C/C(O)CCCCC)=C\C(OC)CCCCCCC(=O)O
References
Calculated Physicochemical Properties
Heavy Atoms
23
Rings
0
Aromatic Rings
0
Rotatable Bonds
15
Van der Waals Molecular Volume
364.50
Topological Polar Surface Area
66.76
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
5.05
Molar Refractivity
95.59
Admin
Created at
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Updated at
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