52927434
  CDK     0409211652

 28 27  0  0  0  0  0  0  0  0999 V2000
    5.6655    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0780   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2393    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9538    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6682    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3827    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0973    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8117    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0944    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0 
  1  6  1  0  0  0  0 
  1  7  1  0  0  0  0 
  1  9  2  0  0  0  0 
  2 22  1  0  0  0  0 
  2 23  1  0  0  0  0 
  3 22  2  0  0  0  0 
  4 25  1  0  0  0  0 
 24  5  1  6  0  0  0 
  6 27  1  0  0  0  0 
 26  8  1  1  0  0  0 
 10 28  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 17 20  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
M  END
> <ID>
CHEBI:169515

> <NAME>
PG(12:0/0:0)

> <STAR>
2

> <IUPAC_NAME>
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] dodecanoate

> <FORMULA>
C18H37O9P

> <MASS>
428.459

> <MONOISOTOPIC_MASS>
428.21752

> <CHARGE>
0

> <SMILES>
P(OC[C@H](O)COC(=O)CCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O

> <INCHI>
InChI=1S/C18H37O9P/c1-2-3-4-5-6-7-8-9-10-11-18(22)25-13-17(21)15-27-28(23,24)26-14-16(20)12-19/h16-17,19-21H,2-15H2,1H3,(H,23,24)/t16-,17+/m0/s1

> <INCHIKEY>
IACXMECMZISNLR-DLBZAZTESA-N

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMGP04050011

$$$$