15-deoxy-LXA4   Click here for help

GtoPdb Ligand ID: 3402

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 5.15
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCC=CC=CC=CC=CC(C(CCCC(=O)O)O)O
Isomeric SMILES CCCCCC/C=C/C=C/C=C/C=C/[C@H]([C@H](CCCC(=O)O)O)O
InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h7-13,15,18-19,21-22H,2-6,14,16-17H2,1H3,(H,23,24)/b8-7+,10-9+,12-11+,15-13+/t18-,19+/m1/s1
InChI Key SJIRTDBAYKOBAL-COJKCNNISA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
(5S,6R,7E,9E,11E,13E)-5,6-dihydroxyicosa-7,9,11,13-tetraenoic acid
Database Links Click here for help
GtoPdb PubChem SID 135651377
PubChem CID 9880904
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