14779700
  CDK     1019211605

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.7935    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0 
  1 22  1  0  0  0  0 
  2 17  1  0  0  0  0 
  3 22  2  0  0  0  0 
  4 23  1  0  0  0  0 
  5 24  1  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 15  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 16  1  0  0  0  0 
 15 18  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
 18 21  1  0  0  0  0 
 20 24  1  0  0  0  0 
 21 23  2  0  0  0  0 
 22 26  1  0  0  0  0 
 23 25  1  0  0  0  0 
 24 25  2  0  0  0  0 
M  END
> <ID>
CHEBI:182780

> <NAME>
[1-(3,5-Dihydroxyphenyl)-12-hydroxytridecan-2-yl] acetate

> <STAR>
2

> <IUPAC_NAME>
[1-(3,5-dihydroxyphenyl)-12-hydroxytridecan-2-yl] acetate

> <FORMULA>
C21H34O5

> <MASS>
366.498

> <MONOISOTOPIC_MASS>
366.24062

> <CHARGE>
0

> <SMILES>
O(C(CCCCCCCCCC(O)C)CC1=CC(O)=CC(O)=C1)C(=O)C

> <INCHI>
InChI=1S/C21H34O5/c1-16(22)10-8-6-4-3-5-7-9-11-21(26-17(2)23)14-18-12-19(24)15-20(25)13-18/h12-13,15-16,21-22,24-25H,3-11,14H2,1-2H3

> <INCHIKEY>
XPDBYTRMUWQPTF-UHFFFAOYSA-N

$$$$