Marvin  09011013342D          

 21 20  0  0  1  0            999 V2000
   16.9264  -12.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9264  -13.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2118  -12.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2118  -13.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4974  -12.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4974  -13.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3554  -12.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3554  -13.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6408  -12.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6408  -13.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7844  -12.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7844  -13.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0698  -12.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0698  -13.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4988  -13.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4988  -12.1167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.2132  -12.5292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.9277  -12.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4988  -11.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2131  -13.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6421  -12.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 11  1  0  0  0  0
 16 19  1  1  0  0  0
 16 17  1  0  0  0  0
 17 20  1  6  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <ID>
CHEBI:16566

> <NAME>
sphinganine

> <DEFINITION>
A 2-aminooctadecane-1,3-diol having (2S,3R)-configuration.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:15099; CHEBI:9221; CHEBI:26736; CHEBI:26737; CHEBI:549953

> <SYNONYM>
Sphinganine; Safingol; octadecasphinganine; Dihydrosphingosine; d18:0; D-erythro-C18-dihydrosphingosine; D-erythro-2-amino-1,3-octadecanediol; D-erythro-1,3-dihydroxy-2-aminooctadecane; C18-sphinganine; C18-dihydrosphingosine; 2-Amino-1,3-dihydroxyoctadecane; (R-(R*,S*))-2-aminooctadecane-1,3-diol; (2S,3R)-2-aminooctadecane-1,3-diol; (2S,3R)-2-amino-1,3-octadecanediol

> <IUPAC_NAME>
sphinganine

> <FORMULA>
C18H39NO2

> <MASS>
301.50780

> <MONOISOTOPIC_MASS>
301.29808

> <CHARGE>
0

> <SMILES>
CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO

> <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

> <INCHIKEY>
OTKJDMGTUTTYMP-ZWKOTPCHSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1724230

> <CAS_REGISTRY_NUMBER>
764-22-7

> <REAXYS_REGISTRY_NUMBER>
1724230

> <CHEMIDPLUS>
764-22-7

> <KEGG_COMPOUND_ACCESSION>
C00836

> <KNAPSACK_ACCESSION>
C00007540

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMSP01020001

> <METACYC_ACCESSION>
CPD-13612

> <PUBMED_CITATION>
17085324; 1817037; 7654391; 7819132

$$$$