Structure Database (LMSD)

Systematic Name
14R,17R,18R-trihydroxy-5Z,8Z,11Z,15E-eicosatetraenoic acid
Synonyms
LM ID
LMFA03000029
Formula
C20H32O5
Exact Mass
Calculate m/z
352.224975
Sum Composition
FA 20:4;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Other Eicosanoids [FA0300]
Hydroxy/hydroperoxyeicosatetraenoic acids [FA0306]
Fatty Acids and Conjugates [FA01]
Hydroxy fatty acids [FA0105]
Unsaturated fatty acids [FA0103]

String Representations

InChiKey (Click to copy)
FHKYIIAOBKDGDK-AMWNYCQBSA-N
InChi (Click to copy)
InChI=1S/C20H32O5/c1-2-18(22)19(23)16-15-17(21)13-11-9-7-5-3-4-6-8-10-12-14-20(24)25/h3,5-6,8-9,11,15-19,21-23H,2,4,7,10,12-14H2,1H3,(H,24,25)/b5-3-,8-6-,11-9-,16-15+/t17-,18-,19-/m1/s1
SMILES (Click to copy)
C(CCC/C=C\C/C=C\C/C=C\C[C@@H](O)/C=C/[C@@H](O)[C@H](O)CC)(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cylindrotheca closterium (#2856)
Bacillariophyceae (#33849)
Identification and structure determination of novel anti-inflammatory mediator resolvin E3, 17,18-dihydroxyeicosapentaenoic acid.,
J Biol Chem, 2012
Pubmed ID: 22275352

Other Databases

PubChem CID
171118583

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 385.31
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 3.99
Molar Refractivity 101.75

Admin

Created at
18th Jul 2021
Updated at
29th Jul 2021