aspirin triggered lipoxin A4   Click here for help

GtoPdb Ligand ID: 3933

Synonyms: aspirin triggered 15-epi lipoxin A4 | aspirin-triggered lipoxin A4 | ATL
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 4
Rotatable bonds 14
Topological polar surface area 97.99
Molecular weight 352.22
XLogP 3.33
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCC(C=CC=CC=CC=CC(C(CCCC(=O)O)O)O)O
Isomeric SMILES CCCCC[C@H](/C=C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)O)O
InChI InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19+/m1/s1
InChI Key IXAQOQZEOGMIQS-JEWNPAEBSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
(5S,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid
Synonyms Click here for help
aspirin triggered 15-epi lipoxin A4 | aspirin-triggered lipoxin A4 | ATL
Database Links Click here for help
ChEMBL Ligand CHEMBL402643
GtoPdb PubChem SID 135651445
PubChem CID 9841438
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