Structure Database (LMSD)

Common Name
Neuroprotectin D1-d5
Systematic Name
10R,17S-dihydroxy-4Z,7Z,11E,13E,15Z,19Z-docosahexaenoic-21,21,22,22,22-d5 acid
Synonyms
  • NPD1-d5
  • Protectin D1-d5
  • PD1-d5
LM ID
LMFA04040007
Formula
C22H27D5O4
Exact Mass
Calculate m/z
365.261444
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Docosanoids [FA04]
Protectins [FA0404]
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)
CRDZYJSQHCXHEG-XYVLOPPUSA-N
InChi (Click to copy)
InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/b7-5-,9-8+,10-3-,11-6-,17-12-,18-13+/t20-,21+/m0/s1/i1D3,2D2
SMILES (Click to copy)
C(CC/C=C\C/C=C\C[C@@H](O)/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
168312220
Cayman ID
21625

Calculated Physicochemical Properties

Heavy Atoms 26
Rings
Aromatic Rings
Rotatable Bonds 14
Van der Waals Molecular Volume 405.84
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 5.06
Molar Refractivity 108.89

Admin

Created at
4th Dec 2024
Updated at
5th Dec 2024