Synonyms: aspirin triggered 15-epi lipoxin A4 | aspirin-triggered lipoxin A4 | ATL
Compound class:
Metabolite
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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5
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Hydrogen bond donors
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4
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Rotatable bonds
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14
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Topological polar surface area
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97.99
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Molecular weight
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352.22
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XLogP
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3.33
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No. Lipinski's rules broken
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1
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SMILES / InChI / InChIKey
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Canonical SMILES
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CCCCCC(C=CC=CC=CC=CC(C(CCCC(=O)O)O)O)O
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Isomeric SMILES
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CCCCC[C@H](/C=C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)O)O
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InChI
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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
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InChI Key
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IXAQOQZEOGMIQS-JEWNPAEBSA-N
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