Mrv0541 11181414342D          

 32 31  0  0  0  0            999 V2000
    2.6347    0.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201    0.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    0.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0636    0.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3491    0.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4925    0.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7779    0.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2069    0.4957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9213    0.0832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6359    0.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2069    1.3204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9213   -0.7420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4913    0.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231    0.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376    0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6521    0.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665    0.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0809    0.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7954    0.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5099    0.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3503    0.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0648    0.4957    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.7792    0.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0648    1.3207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068   -1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068   -1.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4924   -0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7779   -1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0635   -0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346   -0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0648   -0.3293    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  2  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
  3 13  1  0  0  0  0
 13 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 12 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <ID>
CHEBI:83798

> <NAME>
N-hexanoylsphingosine 1-phosphate

> <DEFINITION>
A ceramide 1-phosphate in which the ceramide N-acyl group is specified as hexanoyl.

> <STAR>
3

> <SYNONYM>
CerP(d18:1/6:0)

> <IUPAC_NAME>
(2S,3R,4E)-2-(hexanoylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate

> <FORMULA>
C24H48NO6P

> <MASS>
477.61480

> <MONOISOTOPIC_MASS>
477.32193

> <CHARGE>
0

> <SMILES>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP(O)(O)=O)NC(=O)CCCCC

> <INCHI>
InChI=1S/C24H48NO6P/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-23(26)22(21-31-32(28,29)30)25-24(27)20-17-6-4-2/h18-19,22-23,26H,3-17,20-21H2,1-2H3,(H,25,27)(H2,28,29,30)/b19-18+/t22-,23+/m0/s1

> <INCHIKEY>
UHXNGRCUFWVQPN-QFWQFVLDSA-N

$$$$