Abbreviated name: PE
Synonyms: cephalin
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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9
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Hydrogen bond donors
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2
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Rotatable bonds
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42
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Topological polar surface area
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144.19
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Molecular weight
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733.56
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XLogP
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15.12
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No. Lipinski's rules broken
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2
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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SMILES / InChI / InChIKey
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Canonical SMILES
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CCCCCCCCCCCCCCCCCCCC(=O)OC(COP(=O)(OCCN)O)COC(=O)CCCCCCCCCCCCCC
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Isomeric SMILES
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CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(OCCN)O)COC(=O)CCCCCCCCCCCCCC
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InChI
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InChI=1S/C40H80NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h38H,3-37,41H2,1-2H3,(H,44,45)/t38-/m1/s1
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InChI Key
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NJGIRBISCGPRPF-KXQOOQHDSA-N
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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