Structure Database (LMSD)
Common Name
5R,8S-diHETE
Systematic Name
5R,8S-dihydroxy-6Z,9E,11Z,14Z-eicosatetraenoic acid
Synonyms
LM ID
LMFA03060114
Formula
Exact Mass
Calculate m/z
336.23006
Sum Composition
Status
Active
3D model of 5R,8S-diHETE
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)
KZQRVAKWSSAWBB-ZIYPRYFQSA-N
InChi (Click to copy)
InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-13-18(21)16-17-19(22)14-12-15-20(23)24/h6-7,9-11,13,16-19,21-22H,2-5,8,12,14-15H2,1H3,(H,23,24)/b7-6-,10-9-,13-11+,17-16-/t18-,19+/m0/s1
SMILES (Click to copy)
C(CCC[C@@H](O)/C=C\[C@@H](O)/C=C/C=C\C/C=C\CCCCC)(=O)O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Agarophyton vermiculophyllum
(#2608709)
Florideophyceae
(#2806)
An Alternative Pathway to Leukotriene B4 Enantiomers Involving a 1,8-Diol-Forming Reaction of an Algal Oxylipin.,
Org Lett, 2019
Org Lett, 2019
Pubmed ID:
31192616
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
24
Rings
0
Aromatic Rings
0
Rotatable Bonds
14
Van der Waals Molecular Volume
376.52
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
4.73
Molar Refractivity
99.84
Admin
Created at
19th May 2020
Updated at
19th May 2020