Structure Database (LMSD)

Common Name
RCTR3
Systematic Name
8-(S-cysteinyl)-7S,17S-dihydroxy-4Z,9E,11E,13Z,15E,19Z-docosahexaenoic acid
Synonyms
  • Resolvin Glutathione Conjugate in Tissue Regeneration 3
  • Resolvin Sulfido Conjugate 3
  • 8S-cysteinyl resolvin D1
LM ID
LMFA04030016
Formula
C25H37NO6S
Exact Mass
Calculate m/z
479.234161
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)
XNFVDGDQGGSJGD-MSOKZUNSSA-N
InChi (Click to copy)
InChI=1S/C25H37NO6S/c1-2-3-9-14-20(27)15-10-6-4-5-7-12-17-23(33-19-21(26)25(31)32)22(28)16-11-8-13-18-24(29)30/h3-12,15,17,20-23,27-28H,2,13-14,16,18-19,26H2,1H3,(H,29,30)(H,31,32)/b6-4-,7-5+,9-3-,11-8-,15-10+,17-12+/t20-,21-,22-,23+/m0/s1
SMILES (Click to copy)
C(CC/C=C\C[C@H](O)[C@H](SC[C@@H](C(=O)O)N)/C=C/C=C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O

Other Databases

PubChem CID
132503288

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 0
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 502.19
Topological Polar Surface Area 141.08
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 5.04
Molar Refractivity 137.64

Admin

Created at
21st Sep 2020
Updated at
8th Feb 2021