Structure Database (LMSD)
Common Name
8R,11S-DiHODE
Systematic Name
8R,11S-dihydroxy-9Z,12Z-octadecadienoic acid
Synonyms
LM ID
LMFA02000064
Formula
Exact Mass
Calculate m/z
312.23006
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of 8R,11S-DiHODE
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
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
String Representations
InChiKey (Click to copy)
PIQZTMSSBGKFNU-UZDJSAAESA-N
InChi (Click to copy)
InChI=1S/C18H32O4/c1-2-3-4-5-8-11-16(19)14-15-17(20)12-9-6-7-10-13-18(21)22/h8,11,14-17,19-20H,2-7,9-10,12-13H2,1H3,(H,21,22)/b11-8-,15-14-/t16-,17+/m0/s1
SMILES (Click to copy)
C(CCCCCC[C@@H](O)/C=C\[C@@H](O)/C=C\CCCCC)(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
0
Aromatic Rings
0
Rotatable Bonds
14
Van der Waals Molecular Volume
347.20
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
4.40
Molar Refractivity
90.80
Admin
Created at
-
Updated at
26th Jan 2022