sphinganine

Ligand id: 2453

Name: sphinganine

Structure and Physico-chemical Properties

2D Structure
Calculated 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

Molecular properties generated using the CDK

Classification
Compound class Metabolite or derivative
IUPAC Name
(2S,3R)-2-aminooctadecane-1,3-diol
Synonyms
dihydro-D-erythrosphingosine | dihydrosphingosine
Comments
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.
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
Search Google for chemical match using the InChIKey OTKJDMGTUTTYMP-ZWKOTPCHSA-N
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Search UniChem for chemical match using the InChIKey OTKJDMGTUTTYMP-ZWKOTPCHSA-N
Search UniChem for chemicals with the same backbone OTKJDMGTUTTYMP