Mrv0541 11121413202D          

 18 17  0  0  1  0            999 V2000
    9.6491   -4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9345   -3.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2201   -4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0780   -4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3635   -3.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5070   -4.0038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7924   -3.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2214   -3.5913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9358   -4.0038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6504   -3.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2214   -2.7665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9358   -4.8290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3647   -4.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5056   -3.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7912   -4.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0766   -3.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3621   -4.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5070   -4.8288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  1  5  1  0  0  0  0
  7  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  6  1  0  0  0  0
  8 11  1  1  0  0  0
  8  9  1  0  0  0  0
  9 12  1  6  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 18  1  6  0  0  0
M  END
> <ID>
CHEBI:83710

> <NAME>
tetradecaphytosphingosine

> <DEFINITION>
A sphingoid that is the C14-analogue of phytosphingosine.

> <STAR>
3

> <SYNONYM>
C14-phytosphingosine

> <IUPAC_NAME>
(2S,3S,4R)-2-aminotetradecane-1,3,4-triol

> <FORMULA>
C14H31NO3

> <MASS>
261.40080

> <MONOISOTOPIC_MASS>
261.23039

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C14H31NO3/c1-2-3-4-5-6-7-8-9-10-13(17)14(18)12(15)11-16/h12-14,16-18H,2-11,15H2,1H3/t12-,13+,14-/m0/s1

> <INCHIKEY>
QDBLJDVWLXPWOQ-MJBXVCDLSA-N

$$$$