Structure Database (LMSD)

Common Name
17S-HDHA-d5
Systematic Name
17S-hydroxy-4Z,7Z,10Z,13Z,15E,19Z-docosahexaenoic-21,21,22,22,22-d5 acid
Synonyms
  • 17(S)-hydroxy DHA-d5
  • 17(S)-hydroxy Docosahexaenoic Acid-d5
  • 17(S)-HDoHE-d5
LM ID
LMFA04000108
Formula
C22H27D5O3
Exact Mass
Calculate m/z
349.266529
Status
Active
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]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Synthetic deuterated standard

String Representations

InChiKey (Click to copy)
SWTYBBUBEPPYCX-AKDROTNYSA-N
InChi (Click to copy)
InChI=1S/C22H32O3/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/h3,5-8,11-16,19,21,23H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+/t21-/m0/s1/i1D3,2D2
SMILES (Click to copy)
C(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@@H](O)C/C=C\C([2H])([2H])C([2H])([2H])[2H])(=O)O

Other Databases

PubChem CID
162640733
Cayman ID
29797

Calculated Physicochemical Properties

Heavy Atoms 25
Rings
Aromatic Rings
Rotatable Bonds 14
Van der Waals Molecular Volume 397.05
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.81
Molar Refractivity 106.99

Admin

Created at
3rd Dec 2024
Updated at
5th Dec 2024