Structure Database (LMSD)
Common Name
methyl 10,13-dihydroxy-9-oxo-11-octadecenoate
Systematic Name
methyl 10,13-dihydroxy-9-oxo-11-octadecenoate
Synonyms
LM ID
LMFA01050150
Formula
Exact Mass
Calculate m/z
342.240625
Sum Composition
Status
Active
3D model of methyl 10,13-dihydroxy-9-oxo-11-octadecenoate
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)
DNLXPMRSEDEAPV-CCEZHUSRSA-N
InChi (Click to copy)
InChI=1S/C19H34O5/c1-3-4-8-11-16(20)14-15-18(22)17(21)12-9-6-5-7-10-13-19(23)24-2/h14-16,18,20,22H,3-13H2,1-2H3/b15-14+
SMILES (Click to copy)
C(O)(/C=C/C(O)CCCCC)C(=O)CCCCCCCC(=O)OC
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
Decomposition of linoleic acid hydroperoxides II. Breakdown of Methyl 13-hydroperoxy-cis-9-trans-11-octadecadienoate by Radicals or Copper II Ions,
Z Lebensm Unters Forsch, 1981
Z Lebensm Unters Forsch, 1981
DOI:
10.1007/BF01041980
Other Databases
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
3.89
Molar Refractivity
95.66
Admin
Created at
-
Updated at
7th Jun 2022