aspirin-triggered resolvin D1   Click here for help

GtoPdb Ligand ID: 6239

Synonyms: AT-Resolvin D1 | AT-RvD1
Immunopharmacology Ligand
Comment: This is a 17R-epimer of resolvin D1 (RvD1) that is a useful research tool as it shows delayed enzymatic degradation compared to the endogenous 17S-epimer.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 4
Rotatable bonds 14
Topological polar surface area 97.99
Molecular weight 376.22
XLogP 3.23
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCC=CCC(C=CC=CC=CC=CC(C(CC=CCCC(=O)O)O)O)O
Isomeric SMILES CC/C=C\C[C@H](/C=C/C=C\C=C\C=C\[C@H]([C@H](C/C=C\CCC(=O)O)O)O)O
InChI InChI=1S/C22H32O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19-21,23-25H,2,13-14,17-18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20-,21+/m1/s1
InChI Key OIWTWACQMDFHJG-BJEBZIPWSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
(4Z,7S,8R,9E,11E,13Z,15E,17R,19Z)-7,8,17-trihydroxydocosa-4,9,11,13,15,19-hexaenoic acid
Synonyms Click here for help
AT-Resolvin D1 | AT-RvD1
Database Links Click here for help
ChEMBL Ligand CHEMBL519495
GtoPdb PubChem SID 178102860
PubChem CID 16126783
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