11174511
  CDK     0910211424

 22 21  0  0  0  0  0  0  0  0999 V2000
    4.2364    3.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    3.4568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.8068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    2.2193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    1.8068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509    1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.2193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6654    2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2378   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2378   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5233   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5233    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9522   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9522   -2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    3.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943    2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6667   -3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6667   -3.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0 
  6  2  1  1  0  0  0 
  3 18  1  0  0  0  0 
  8  4  1  1  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  8 18  1  0  0  0  0 
  9 15  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 11 14  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 16  1  0  0  0  0 
 14 17  1  0  0  0  0 
 15 19  1  0  0  0  0 
 16 20  1  0  0  0  0 
 17 21  1  0  0  0  0 
 19 20  2  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <ID>
CHEBI:178695

> <NAME>
4-hydroxy-8cis-sphingenine

> <STAR>
2

> <IUPAC_NAME>
(Z,2S,3S,4R)-2-aminooctadec-8-ene-1,3,4-triol

> <FORMULA>
C18H37NO3

> <MASS>
315.498

> <MONOISOTOPIC_MASS>
315.27734

> <CHARGE>
0

> <SMILES>
O[C@@H]([C@@H](O)[C@@H](N)CO)CCC/C=C\CCCCCCCCC

> <INCHI>
InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-11,16-18,20-22H,2-9,12-15,19H2,1H3/b11-10-/t16-,17+,18-/m0/s1

> <INCHIKEY>
CQKNELOTFUSOTP-OGAXSGQXSA-N

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMSP01080009

$$$$