3-ketosphinganine   Click here for help

GtoPdb Ligand ID: 6654

Synonyms: 3-dehydro-D-sphinganine | 3-dehydrosphinganine | 3-ketodihydrosphingosine | ketodihydrosphingosine
PDB Ligand
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 16
Topological polar surface area 63.32
Molecular weight 299.28
XLogP 6.13
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCCCCCCCCCCC(=O)C(CO)N
Isomeric SMILES CCCCCCCCCCCCCCCC(=O)[C@H](CO)N
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/h17,20H,2-16,19H2,1H3/t17-/m0/s1
InChI Key KBUNOSOGGAARKZ-KRWDZBQOSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
(2S)-2-amino-1-hydroxyoctadecan-3-one
Synonyms Click here for help
3-dehydro-D-sphinganine | 3-dehydrosphinganine | 3-ketodihydrosphingosine | ketodihydrosphingosine
Database Links Click here for help
CAS Registry No. 18944-28-0 (source: Scifinder)
ChEBI CHEBI:17862
GtoPdb PubChem SID 178103266
PubChem CID 439853
RCSB PDB Ligand VSD
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