Structure Database (LMSD)

Common Name
17(R)-Neuroprotectin D1
Systematic Name
10R,17R-dihydroxy-4Z,7Z,11E,13E,15Z,19Z-docosahexaenoic acid
Synonyms
  • Aspirin-triggered Protectin D1
  • 17-epi Neuroprotectin D1
  • 17(R)-Neuroprotectin D1
  • 17(R)-NPD1
  • 17(R)-PD1
  • 17-epi Protectin D1
LM ID
LMFA04040008
Formula
C22H32O4
Exact Mass
Calculate m/z
360.230061
Sum Composition
FA 22:6;O2
Status
Curated
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
Homo sapiens (#9606)
Mammalia (#40674)
Novel proresolving aspirin-triggered DHA pathway.,
Chem Biol, 2011
Pubmed ID: 21867913

String Representations

InChiKey (Click to copy)
CRDZYJSQHCXHEG-HBMALMRFSA-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-/m1/s1
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\CC)(=O)O

Other Databases

CHEBI ID
140202
PubChem CID
71508666
Cayman ID
34198

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

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Created at
20th Mar 2025
Updated at
20th Mar 2025