dihydrosphingosine   

GtoPdb Ligand ID: 2453

Synonyms: dihydro-D-erythrosphingosine | sphinganine
Comment: The INN-assigned compound safingol has the same structure but different stereochemistry to sphinganine. For details of the structure of safingol, please see CID 3058739.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 16
Topological polar surface area 66.48
Molecular weight 301.3
XLogP 6.27
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES CCCCCCCCCCCCCCCC(C(CO)N)O
Isomeric SMILES CCCCCCCCCCCCCCC[C@H]([C@H](CO)N)O
InChI InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1
InChI Key OTKJDMGTUTTYMP-ZWKOTPCHSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
(2S,3R)-2-aminooctadecane-1,3-diol
Synonyms
dihydro-D-erythrosphingosine | sphinganine
Database Links
BindingDB Ligand 50244355
CAS Registry No. 764-22-7 (source: Scifinder)
ChEBI CHEBI:16566
ChEMBL Ligand CHEMBL448741
GtoPdb PubChem SID 135651473
PubChem CID 91486
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