Structure Database (LMSD)

Common Name
5R,8S-diHETE
Systematic Name
5R,8S-dihydroxy-6Z,9E,11Z,14Z-eicosatetraenoic acid
Synonyms
LM ID
LMFA03060114
Status
Active
Exact Mass
Calculate m/z
336.23006
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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
Pubmed ID: 31192616

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