16213444
  CDK     0902211606

 18 17  0  0  0  0  0  0  0  0999 V2000
    2.0930   -0.0153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    1.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    0.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    1.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958    0.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103    1.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248    0.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0 
  2 18  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  7 10  1  0  0  0  0 
  8  9  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 
M  ISO  1  12  13
M  ISO  1  14  13
M  ISO  1  16  13
M  ISO  1  18  13
M  END
> <ID>
CHEBI:178060

> <NAME>
hexadecanoic acid-13C4

> <STAR>
2

> <IUPAC_NAME>
(1,2,3,4-13C4)hexadecanoic acid

> <FORMULA>
C12[13C]4H32O2

> <MASS>
260.399

> <MONOISOTOPIC_MASS>
260.25365

> <CHARGE>
0

> <SMILES>
O[13C](=O)[13CH2][13CH2][13CH2]CCCCCCCCCCCC

> <INCHI>
InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/i13+1,14+1,15+1,16+1

> <INCHIKEY>
IPCSVZSSVZVIGE-FIZPRHLTSA-N

$$$$