Synonyms:
Compound class:
Metabolite
Comment: Sphinganine-1-phosphate is an endogenous bioactive lipid. It is produced from sphinganine in the presence of sphingosine kinase.
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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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2
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Rotatable bonds
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18
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Topological polar surface area
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130.1
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Molecular weight
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380.26
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XLogP
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5.57
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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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CCCCCCCCCCCCCCCC(C(COP(=O)([O-])[O-])[NH3+])O
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Isomeric SMILES
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CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)([O-])[O-])[NH3+])O
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InChI
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InChI=1S/C18H40NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h17-18,20H,2-16,19H2,1H3,(H2,21,22,23)/p-1/t17-,18+/m0/s1
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InChI Key
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YHEDRJPUIRMZMP-ZWKOTPCHSA-M
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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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