12-epi LTB4   Click here for help

GtoPdb Ligand ID: 6160

Synonyms: 12(S)-Leukotriene B4
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 14
Topological polar surface area 77.76
Molecular weight 336.23
XLogP 4.5
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O
Isomeric SMILES CCCCC/C=C\C[C@@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)O
InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19+/m0/s1
InChI Key VNYSSYRCGWBHLG-CBBLYLIKSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
(5S,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid
Synonyms Click here for help
12(S)-Leukotriene B4
Database Links Click here for help
CAS Registry No. 83709-73-3 (source: Scifinder)
ChEBI CHEBI:72795
ChEMBL Ligand CHEMBL1742496
GtoPdb PubChem SID 178102781
PubChem CID 5283130
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