Structure Database (LMSD)
Common Name
13-hydroxy-9-methoxy-10-oxooctadec-11-enoic acid
Systematic Name
13-hydroxy-9-methoxy-10-oxo-11E-octadecenoic acid
Synonyms
LM ID
LMFA02000288
Formula
Exact Mass
Calculate m/z
342.240625
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of 13-hydroxy-9-methoxy-10-oxooctadec-11-enoic 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)
VFSWPXFUIZSPGW-CCEZHUSRSA-N
InChi (Click to copy)
InChI=1S/C19H34O5/c1-3-4-8-11-16(20)14-15-17(21)18(24-2)12-9-6-5-7-10-13-19(22)23/h14-16,18,20H,3-13H2,1-2H3,(H,22,23)/b15-14+
SMILES (Click to copy)
CCCCCC(O)/C=C/C(C(OC)CCCCCCCC(O)=O)=O
References
Calculated Physicochemical Properties
Heavy Atoms
24
Rings
0
Aromatic Rings
0
Rotatable Bonds
16
Van der Waals Molecular Volume
373.29
Topological Polar Surface Area
83.83
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
5
logP
4.46
Molar Refractivity
96.07
Admin
Created at
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Updated at
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