Structure Database (LMSD)

Common Name
RCTR1
Systematic Name
8-(S-glutathionyl)-7S,17S-dihydroxy-4Z,9E,11E,13Z,15E,19Z-docosahexaenoic acid
Synonyms
  • Resolvin Glutathione Conjugate in Tissue Regeneration 1
  • Resolvin Sulfido Conjugate 1
  • 8S-glutathionyl resolvin D1
LM ID
LMFA04030014
Formula
C32H47N3O10S
Exact Mass
Calculate m/z
665.298219
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Docosanoids [FA04]
Resolvin Ds [FA0403]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Identification and Complete Stereochemical Assignments of the New Resolvin Conjugates in Tissue Regeneration in Human Tissues that Stimulate Proresolving Phagocyte Functions and Tissue Regeneration.,
Am J Pathol, 2018
Pubmed ID: 29571326

String Representations

InChiKey (Click to copy)
ISXZTIZZJJNZGD-OWUNPOTOSA-N
InChi (Click to copy)
InChI=1S/C32H47N3O10S/c1-2-3-9-14-23(36)15-10-6-4-5-7-12-17-27(26(37)16-11-8-13-18-29(39)40)46-22-25(31(43)34-21-30(41)42)35-28(38)20-19-24(33)32(44)45/h3-12,15,17,23-27,36-37H,2,13-14,16,18-22,33H2,1H3,(H,34,43)(H,35,38)(H,39,40)(H,41,42)(H,44,45)/b6-4-,7-5+,9-3-,11-8-,15-10+,17-12+/t23-,24-,25-,26-,27+/m0/s1
SMILES (Click to copy)
C(CC/C=C\C[C@H](O)[C@H](SC[C@@H](C(=O)NCC(O)=O)NC(CC[C@@H](C(O)=O)N)=O)/C=C/C=C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O

Other Databases

PubChem CID
132503286

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 0
Aromatic Rings 0
Rotatable Bonds 25
Van der Waals Molecular Volume 672.53
Topological Polar Surface Area 236.58
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 13
logP 4.08
Molar Refractivity 180.46

Admin

Created at
21st Sep 2020
Updated at
21st Sep 2020