Structure Database (LMSD)

Common Name
17S-HDoTE
Systematic Name
17S-hydroxy-7Z,10Z,13Z,15E-docosatetraenoic acid
Synonyms
  • 17(S)-HDTA
  • 17(S)-hydroxy Docosatetraenoic Acid
LM ID
LMFA04000114
Formula
C22H36O3
Exact Mass
Calculate m/z
348.266446
Sum Composition
FA 22:4;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Docosanoids [FA04]
Other Docosanoids [FA0400]
Fatty Acids and Conjugates [FA01]
Hydroxy fatty acids [FA0105]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Burkholderia thailandensis (#57975)
Betaproteobacteria (#28216)
Enzymatic synthesis of new hepoxilins and trioxilins from polyunsaturated fatty acids,
Green Chem, 2019

String Representations

InChiKey (Click to copy)
JALSVOZEVSMDLQ-IZCUWNJCSA-N
InChi (Click to copy)
InChI=1S/C22H36O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h5-8,11,13,16,19,21,23H,2-4,9-10,12,14-15,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,19-16+/t21-/m0/s1
SMILES (Click to copy)
C(CCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCCC)(=O)O

Other Databases

PubChem CID
13723969
Cayman ID
34745

Calculated Physicochemical Properties

Heavy Atoms 25
Rings
Aromatic Rings
Rotatable Bonds 16
Van der Waals Molecular Volume 402.33
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 6.25
Molar Refractivity 107.18

Admin

Created at
27th Mar 2025
Updated at
27th Mar 2025