resolvin E1   Click here for help

GtoPdb Ligand ID: 3333

Abbreviated name: RvE1
Synonyms: 5S,12R,18R‐trihydroxy‐6Z,8E,10E,14Z,16E‐eicosapentaenoic acid
Immunopharmacology Ligand
Comment: This is an E-series resolvin.
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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 13
Topological polar surface area 97.99
Molecular weight 350.21
XLogP 2.24
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCC(C=CC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)O
Isomeric SMILES CC[C@H](/C=C/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)O)O
InChI InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18+,19-/m1/s1
InChI Key AOPOCGPBAIARAV-OTBJXLELSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
(5S,6Z,8E,10E,12R,14Z,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoic acid
Synonyms Click here for help
5S,12R,18R‐trihydroxy‐6Z,8E,10E,14Z,16E‐eicosapentaenoic acid
Database Links Click here for help
CAS Registry No. 552830-51-0
ChEMBL Ligand CHEMBL1742483
GtoPdb PubChem SID 178100364
PubChem CID 10473088
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