Structure Database (LMSD)
Common Name
5S,8R-DiHOME
Systematic Name
5S,8R-dihydroxy-9Z-octadecenoic acid
Synonyms
LM ID
LMFA02000062
Formula
Exact Mass
Calculate m/z
314.24571
Sum Composition
Status
Active
3D model of 5S,8R-DiHOME
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)
ZAMBNEWCIHMTNZ-FAGFETBGSA-N
InChi (Click to copy)
InChI=1S/C18H34O4/c1-2-3-4-5-6-7-8-9-11-16(19)14-15-17(20)12-10-13-18(21)22/h9,11,16-17,19-20H,2-8,10,12-15H2,1H3,(H,21,22)/b11-9-/t16-,17-/m0/s1
SMILES (Click to copy)
C(CCC[C@H](O)CC[C@@H](O)/C=C\CCCCCCCC)(=O)O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
Stereoselective oxidation of regioisomeric octadecenoic acids by fatty acid dioxygenases.,
J Lipid Res, 2011
J Lipid Res, 2011
Pubmed ID:
21852690
DOI:
10.1194/jlr.M018259
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
0
Aromatic Rings
0
Rotatable Bonds
15
Van der Waals Molecular Volume
349.84
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
4.62
Molar Refractivity
90.89
Admin
Created at
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Updated at
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