Structure Database (LMSD)

Common Name
MCTR2
Systematic Name
13R-(S-cysteinylglycinyl)-14S-hydroxy-4Z,7Z,9E,11E,16Z,19Z-docosahexaenoic acid
Synonyms
  • 13-cysteinylglycinyl-maresin 2
  • Maresin Conjugates in Tissue Regeneration 2
  • Maresin Sulfido Conjugate 2
LM ID
LMFA04050006
Status
Active
Exact Mass
Calculate m/z
520.26071
Formula
C27H40N2O6S
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
CPBQPRBQBDLLLA-VZUSUAOUSA-N
InChi (Click to copy)
InChI=1S/C27H40N2O6S/c1-2-3-4-5-11-14-17-23(30)24(36-21-22(28)27(35)29-20-26(33)34)18-15-12-9-7-6-8-10-13-16-19-25(31)32/h3-4,6-7,9-15,18,22-24,30H,2,5,8,16-17,19-21,28H2,1H3,(H,29,35)(H,31,32)(H,33,34)/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t22-,23-,24+/m0/s1
SMILES (Click to copy)
C(CC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(O)=O)N)[C@@H](O)C/C=C\C/C=C\CC)(=O)O

References

Reference
Maresin conjugates in tissue regeneration biosynthesis enzymes in human macrophages
Proc Natl Acad Sci USA. 2016
DOI: 10.1073/pnas.1607003113
PMID: 27791009

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

Other Databases

CHEBI ID
138206
PubChem CID
122368872
Cayman ID
17008

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 0
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 545.15
Topological Polar Surface Area 149.95
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 5.19
Molar Refractivity 149.24

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Created at
17th Sep 2020
Updated at
17th Sep 2020