131751960
  CDK     1020211611

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.5079    0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7947    0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.7779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0 
  1 14  1  0  0  0  0 
  2 14  1  0  0  0  0 
  2 16  1  0  0  0  0 
  3 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
  5 13  1  0  0  0  0 
  6 15  1  0  0  0  0 
  6 18  1  0  0  0  0 
  7 18  2  0  0  0  0 
  8 22  1  0  0  0  0 
  9 19  3  0  0  0  0 
 10 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 
 16 17  1  0  0  0  0 
 16 19  1  0  0  0  0 
 17 20  2  0  0  0  0 
 17 21  1  0  0  0  0 
 18 24  1  0  0  0  0 
 20 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 22 25  2  0  0  0  0 
 23 25  1  0  0  0  0 
M  END
> <ID>
CHEBI:183025

> <NAME>
6''-O-Acetylholocalin

> <STAR>
2

> <IUPAC_NAME>
[6-[cyano-(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <FORMULA>
C16H19NO8

> <MASS>
353.327

> <MONOISOTOPIC_MASS>
353.11107

> <CHARGE>
0

> <SMILES>
O1C(C(O)C(O)C(O)C1OC(C2=CC(O)=CC=C2)C#N)COC(=O)C

> <INCHI>
InChI=1S/C16H19NO8/c1-8(18)23-7-12-13(20)14(21)15(22)16(25-12)24-11(6-17)9-3-2-4-10(19)5-9/h2-5,11-16,19-22H,7H2,1H3

> <INCHIKEY>
NIVXKMKLZUXGSY-UHFFFAOYSA-N

$$$$