Synonyms: phytoS1P
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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7
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Hydrogen bond donors
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5
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Rotatable bonds
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18
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Topological polar surface area
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143.05
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Molecular weight
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397.26
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XLogP
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3.8
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No. Lipinski's rules broken
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1
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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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CCCCCCCCCCCCCCC(C(C(COP(=O)(O)O)N)O)O
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Isomeric SMILES
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CCCCCCCCCCCCCC[C@H]([C@H]([C@H](COP(=O)(O)O)N)O)O
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InChI
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InChI=1S/C18H40NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)18(21)16(19)15-25-26(22,23)24/h16-18,20-21H,2-15,19H2,1H3,(H2,22,23,24)/t16-,17+,18-/m0/s1
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InChI Key
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AYGOSKULTISFCW-KSZLIROESA-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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