RvD1-ME   Click here for help

GtoPdb Ligand ID: 5555

Synonyms: RvD1-methyl ester
Immunopharmacology Ligand
Comment: This is a stable analogue of resolvin D1.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 15
Topological polar surface area 86.99
Molecular weight 390.24
XLogP 3.55
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)OC)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)OC)O)O)O
InChI InChI=1S/C23H34O5/c1-3-4-10-15-20(24)16-11-7-5-6-8-12-17-21(25)22(26)18-13-9-14-19-23(27)28-2/h4-13,16-17,20-22,24-26H,3,14-15,18-19H2,1-2H3/b7-5-,8-6+,10-4-,13-9-,16-11+,17-12+/t20-,21+,22-/m0/s1
InChI Key WUKVAFWBFGABJN-ZXQGQRHTSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
methyl (4Z,7S,8R,9E,11E,13Z,15E,17S,19Z)-7,8,17-trihydroxydocosa-4,9,11,13,15,19-hexaenoate
Synonyms Click here for help
RvD1-methyl ester
Database Links Click here for help
GtoPdb PubChem SID 178102196
PubChem CID 71519431
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