20-hydroxy-LTB4   

GtoPdb Ligand ID: 3399

2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 4
Rotatable bonds 15
Topological polar surface area 97.99
Molecular weight 352.22
XLogP 2.73
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES OCCCCCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O
Isomeric SMILES OCCCCC/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)O
InChI InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1
InChI Key PTJFJXLGRSTECQ-PSPARDEHSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
(5S,6Z,8E,10E,12R,14Z)-5,12,20-trihydroxyicosa-6,8,10,14-tetraenoic acid
Database Links
CAS Registry No. 79516-82-8 (source: Scifinder)
ChEBI CHEBI:15646
ChEMBL Ligand CHEMBL1593789
GtoPdb PubChem SID 135651386
PubChem CID 5280745
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