Structure Database (LMSD)

Common Name
Maresin 1
Systematic Name
7R,14S-dihydroxy-4Z,8E,10E,12Z,16Z,19Z-docosahexaenoic acid
Synonyms
  • Mar1
LM ID
LMFA04050001
Formula
C22H32O4
Exact Mass
Calculate m/z
360.23006
Sum Composition
FA 22:6;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View ion mobility data

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Docosanoids [FA04]
Maresins [FA0405]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mus musculus (#10090)
Mammalia (#40674)
Macrophage proresolving mediator maresin 1 stimulates tissue regeneration and controls pain,
FASEB J., 2012
Pubmed ID: 22253477

String Representations

InChiKey (Click to copy)
HLHYXXBCQOUTGK-FHCQLJOMSA-N
InChi (Click to copy)
InChI=1S/C22H32O4/c1-2-3-4-5-6-10-15-20(23)16-11-7-8-12-17-21(24)18-13-9-14-19-22(25)26/h3-4,6-13,16-17,20-21,23-24H,2,5,14-15,18-19H2,1H3,(H,25,26)/b4-3-,8-7+,10-6-,13-9-,16-11-,17-12+/t20-,21-/m0/s1
SMILES (Click to copy)
C(CC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)C/C=C\C/C=C\CC)(=O)O

Other Databases

CHEBI ID
138249
PubChem CID
60201795
Cayman ID
10878

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 0
Aromatic Rings 0
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
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Updated at
5th Feb 2024