BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

D-Sphingosine

Graphical representations:

D-Sphingosine image

Molecular Formula: C18 H37 N O2

Natural Isotopic Abundance Mass: 299.49188

Mono-Isotopic Molecular Masses:

  • C12N14: 299.2824294371
  • C13N14: 317.3428165175
  • C12N15: 300.2794643303
  • C13N15: 318.3398514107

InCHi String: 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

canonical SMILES: CCCCCCCCCCCCCC=CC(C(CO)N)O

isomeric SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME
(E,2S,3R)-2-aminooctadec-4-ene-1,3-diol

PUBCHEM iupac CAS NAME
(E,2S,3R)-2-amino-4-octadecene-1,3-diol

PUBCHEM iupac SYSTEMATIC NAME
(E,2S,3R)-2-azanyloctadec-4-ene-1,3-diol

PubChem Substance (SID):   126596890   24899729   24899729
PubChem Compound (CID):   5280335
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 123-78-4   Beilstein Registry Number 1727294   MDL number MFCD00036751   Sigma-Aldrich S7049_SIGMA   ChEBI CHEBI:16393   BindingDB 50240585   ChEMBL CHEMBL67166

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.