Structure Database (LMSD)

Common Name
AT-Resolvin D3
Systematic Name
4S,11R,17R- trihydroxy-5Z,7E,9E,13Z,15E,19Z-docosahexaenoic-acid
Synonyms
  • AT-RvD3
LM ID
LMFA04030008
Formula
C22H32O5
Exact Mass
Calculate m/z
376.224975
Sum Composition
FA 22:6;O3
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Docosanoids [FA04]
Resolvin Ds [FA0403]
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)
Resolvin D3 and aspirin-triggered resolvin D3 are potent immunoresolvents.,
Chem Biol, 2013
Pubmed ID: 23438748

String Representations

InChiKey (Click to copy)
QBTJOLCUKWLTIC-AXRBAIMGSA-N
InChi (Click to copy)
InChI=1S/C22H32O5/c1-2-3-7-12-19(23)14-10-6-11-15-20(24)13-8-4-5-9-16-21(25)17-18-22(26)27/h3-11,13-14,16,19-21,23-25H,2,12,15,17-18H2,1H3,(H,26,27)/b5-4+,7-3-,11-6-,13-8+,14-10+,16-9-/t19-,20+,21-/m1/s1
SMILES (Click to copy)
C(CC[C@H](O)/C=C\C=C\C=C\[C@H](O)C/C=C\C=C\[C@H](O)C/C=C\CC)(=O)O

Other Databases

CHEBI ID
138615
PubChem CID
77845952
Cayman ID
9002880

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 414.63
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 4.32
Molar Refractivity 110.79

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Created at
-
Updated at
2nd Dec 2024