Structure Database (LMSD)

Common Name
MCTR3
Systematic Name
13R-(S-cysteinyl)-14S-hydroxy-4Z,7Z,9E,11E,16Z,19Z-docosahexaenoic acid
Synonyms
  • 13-cysteinyl-maresin 2
  • Maresin Conjugates in Tissue Regeneration 3
  • Maresin Sulfido Conjugate 3
LM ID
LMFA04050007
Formula
C25H37NO5S
Exact Mass
Calculate m/z
463.239246
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Docosanoids [FA04]
Maresins [FA0405]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Maresin conjugates in tissue regeneration biosynthesis enzymes in human macrophages.,
Proc Natl Acad Sci U S A, 2016
Pubmed ID: 27791009

String Representations

InChiKey (Click to copy)
GIIVKOKEBBFSDI-AIYHDIOKSA-N
InChi (Click to copy)
InChI=1S/C25H37NO5S/c1-2-3-4-5-11-14-17-22(27)23(32-20-21(26)25(30)31)18-15-12-9-7-6-8-10-13-16-19-24(28)29/h3-4,6-7,9-15,18,21-23,27H,2,5,8,16-17,19-20,26H2,1H3,(H,28,29)(H,30,31)/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t21-,22-,23+/m0/s1
SMILES (Click to copy)
C(CC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)O)N)[C@@H](O)C/C=C\C/C=C\CC)(=O)O

Other Databases

CHEBI ID
138209
PubChem CID
122368873

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 0
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 493.40
Topological Polar Surface Area 120.85
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 5.79
Molar Refractivity 135.74

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Created at
17th Sep 2020
Updated at
28th Jan 2021