sphingosylphosphorylcholine   Click here for help

GtoPdb Ligand ID: 4032

Abbreviated name: SPC
Synonyms: sphingosyl phosphorylcholine
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 21
Topological polar surface area 114.65
Molecular weight 464.34
XLogP 4.97
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCCCCCCCCC=CC(C(COP(=O)(OCC[N+](C)(C)C)[O-])N)O
Isomeric SMILES CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(OCC[N+](C)(C)C)[O-])N)O
InChI InChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/b18-17+/t22-,23+/m0/s1
InChI Key JLVSPVFPBBFMBE-HXSWCURESA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enyl] 2-trimethylazaniumylethyl phosphate
Synonyms Click here for help
sphingosyl phosphorylcholine
Database Links Click here for help
CAS Registry No. 1670-26-4 (source: Scifinder)
ChEBI CHEBI:17689
ChEMBL Ligand CHEMBL1481114
GtoPdb PubChem SID 135651564
PubChem CID 9847290
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