Structure Database (LMSD)

Common Name
RCTR2
Systematic Name
8-(S-cysteinylglycinyl)-7S,17S-dihydroxy-4Z,9E,11E,13Z,15E,19Z-docosahexaenoic acid
Synonyms
  • Resolvin Glutathione Conjugate in Tissue Regeneration 2
  • Resolvin Sulfido Conjugate 2
  • 8S-cysteinylglycinyl resolvin D1
LM ID
LMFA04030015
Formula
C27H40N2O7S
Exact Mass
Calculate m/z
536.255625
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)
RJHKUGKYEOVVKD-ODERTVPDSA-N
InChi (Click to copy)
InChI=1S/C27H40N2O7S/c1-2-3-9-14-21(30)15-10-6-4-5-7-12-17-24(23(31)16-11-8-13-18-25(32)33)37-20-22(28)27(36)29-19-26(34)35/h3-12,15,17,21-24,30-31H,2,13-14,16,18-20,28H2,1H3,(H,29,36)(H,32,33)(H,34,35)/b6-4-,7-5+,9-3-,11-8-,15-10+,17-12+/t21-,22-,23-,24+/m0/s1
SMILES (Click to copy)
C(CC/C=C\C[C@H](O)[C@H](SC[C@@H](C(=O)NCC(O)=O)N)/C=C/C=C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O

Other Databases

PubChem CID
132503287

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 0
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 553.94
Topological Polar Surface Area 170.18
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 4.45
Molar Refractivity 151.14

Admin

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