5282936
  CDK     1106201723

 21 20  0  0  0  0  0  0  0  0999 V2000
    8.5234    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2393    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  3 20  1  0  0  0  0 
  4 21  1  0  0  0  0 
  5 21  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 10 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 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
M  END
> <ID>
CHEBI:165416

> <NAME>
8,9,16-Trihydroxypalmitic acid

> <STAR>
2

> <IUPAC_NAME>
8,9,16-trihydroxyhexadecanoic acid

> <FORMULA>
C16H32O5

> <MASS>
304.427

> <MONOISOTOPIC_MASS>
304.22497

> <CHARGE>
0

> <SMILES>
OC(C(O)CCCCCCC(O)=O)CCCCCCCO

> <INCHI>
InChI=1S/C16H32O5/c17-13-9-5-1-2-6-10-14(18)15(19)11-7-3-4-8-12-16(20)21/h14-15,17-19H,1-13H2,(H,20,21)

> <INCHIKEY>
QYFKWJDDTDCJRS-UHFFFAOYSA-N

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01050100

$$$$