sphingosine   Click here for help

GtoPdb Ligand ID: 2452

Synonyms: cerebroside | D-erythrosphingosine | D-sphingosine
PDB Ligand
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 15
Topological polar surface area 66.48
Molecular weight 299.28
XLogP 6.02
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCCCCCCCCC=CC(C(CO)N)O
Isomeric SMILES CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O
InChI InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1
InChI Key WWUZIQQURGPMPG-KRWOKUGFSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
(2S,3R)-2-aminooctadec-4-ene-1,3-diol
Synonyms Click here for help
cerebroside | D-erythrosphingosine | D-sphingosine
Database Links Click here for help
BindingDB Ligand 83205
CAS Registry No. 123-78-4
ChEBI CHEBI:16393
ChEMBL Ligand CHEMBL67166
DrugBank Ligand DB03203
GtoPdb PubChem SID 53801018
PubChem CID 5280335
RCSB PDB Ligand SQS
Search Google for chemical match using the InChIKey WWUZIQQURGPMPG-KRWOKUGFSA-N
Search Google for chemicals with the same backbone WWUZIQQURGPMPG
Search UniChem for chemical match using the InChIKey WWUZIQQURGPMPG-KRWOKUGFSA-N
Search UniChem for chemicals with the same backbone WWUZIQQURGPMPG
Wikipedia Sphingosine

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