Structure Database (LMSD)
Common Name
12,13-dihydroxy-11-methoxy-9-octadecenoic acid
Systematic Name
12,13-dihydroxy-11-methoxy-9-octadecenoic acid
Synonyms
LM ID
LMFA01080006
Formula
Exact Mass
Calculate m/z
344.256275
Sum Composition
Status
Active
3D model of 12,13-dihydroxy-11-methoxy-9-octadecenoic 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)
VLWJNSLOMXQTLE-SDNWHVSQSA-N
InChi (Click to copy)
InChI=1S/C19H36O5/c1-3-4-10-13-16(20)19(23)17(24-2)14-11-8-6-5-7-9-12-15-18(21)22/h11,14,16-17,19-20,23H,3-10,12-13,15H2,1-2H3,(H,21,22)/b14-11+
SMILES (Click to copy)
C(/C(OC)C(O)C(O)CCCCC)=C\CCCCCCCC(=O)O
References
Calculated Physicochemical Properties
Heavy Atoms
24
Rings
0
Aromatic Rings
0
Rotatable Bonds
16
Van der Waals Molecular Volume
375.93
Topological Polar Surface Area
86.99
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
4.53
Molar Refractivity
97.58
Admin
Created at
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Updated at
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