Structure Database (LMSD)

Common Name
MCTR1
Systematic Name
13R-(S-glutathionyl)-14S-hydroxy-4Z,7Z,9E,11E,16Z,19Z-docosahexaenoic acid
Synonyms
  • 13-glutathionyl-maresin 2
  • Maresin Conjugates in Tissue Regeneration 1
  • Maresin Sulfido Conjugate 1
LM ID
LMFA04050005
Formula
C32H47N3O9S
Exact Mass
Calculate m/z
649.303304
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)
NWYKIASJHFGEAN-CPMAONNBSA-N
InChi (Click to copy)
InChI=1S/C32H47N3O9S/c1-2-3-4-5-11-14-17-26(36)27(18-15-12-9-7-6-8-10-13-16-19-29(38)39)45-23-25(31(42)34-22-30(40)41)35-28(37)21-20-24(33)32(43)44/h3-4,6-7,9-15,18,24-27,36H,2,5,8,16-17,19-23,33H2,1H3,(H,34,42)(H,35,37)(H,38,39)(H,40,41)(H,43,44)/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t24-,25-,26-,27+/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)NC(CC[C@@H](C(O)=O)N)=O)[C@@H](O)C/C=C\C/C=C\CC)(=O)O

Other Databases

CHEBI ID
138202
PubChem CID
122368871

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 0
Aromatic Rings 0
Rotatable Bonds 25
Van der Waals Molecular Volume 663.74
Topological Polar Surface Area 216.35
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 12
logP 4.82
Molar Refractivity 178.55

Admin

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