dihydrosphingosine 1-phosphate   

GtoPdb Ligand ID: 2921

Synonyms: dihydroS1P | sphinganine 1-phosphate | sphinganine-phosphate
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 18
Topological polar surface area 122.82
Molecular weight 381.26
XLogP 5.04
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES CCCCCCCCCCCCCCCC(C(COP(=O)(O)O)N)O
Isomeric SMILES CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)(O)O)N)O
InChI 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)/t17-,18+/m0/s1
InChI Key YHEDRJPUIRMZMP-ZWKOTPCHSA-N
Classification
Compound class Synthetic organic
IUPAC Name
[(2S,3R)-2-amino-3-hydroxyoctadecyl] dihydrogen phosphate
Synonyms
dihydroS1P | sphinganine 1-phosphate | sphinganine-phosphate
Database Links
CAS Registry No. 19794-97-9 (source: Scifinder)
ChEBI CHEBI:16893
ChEMBL Ligand CHEMBL78494
GtoPdb PubChem SID 135650184
PubChem CID 644260
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