ChEBI
  Marvin  12110614072D          

 17 17  0  0  1  0            999 V2000
    8.7440  -12.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4585  -12.6250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7440  -13.8625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7440  -14.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0296  -12.6250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3151  -12.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6006  -12.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4585  -13.4500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0296  -13.4500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1730  -13.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3151  -13.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1730  -12.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5602  -13.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8874  -12.6250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.2878  -13.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6019  -12.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3164  -11.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  2  1  0  0  0  0
  5  9  1  0  0  0  0
  9  3  1  0  0  0  0
  3  8  1  0  0  0  0
  8  2  1  0  0  0  0
  2 12  1  1  0  0  0
  3  4  1  1  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  8 10  1  6  0  0  0
  9 11  1  6  0  0  0
 12 14  1  0  0  0  0
 14 13  1  0  0  0  0
 14 16  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
> <ID>
CHEBI:16441

> <NAME>
linamarin

> <STAR>
3

> <SECONDARY_ID>
CHEBI:6470; CHEBI:25043; CHEBI:14512

> <SYNONYM>
Phaseolunatin; linamarin; Linamarin; 1-cyano-1-methylethyl beta-D-glucoside

> <IUPAC_NAME>
2-(beta-D-glucopyranosyloxy)-2-methylpropanenitrile

> <FORMULA>
C10H17NO6

> <MASS>
247.24512

> <MONOISOTOPIC_MASS>
247.10559

> <CHARGE>
0

> <SMILES>
CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N

> <INCHI>
InChI=1S/C10H17NO6/c1-10(2,4-11)17-9-8(15)7(14)6(13)5(3-12)16-9/h5-9,12-15H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1

> <INCHIKEY>
QLTCHMYAEJEXBT-ZEBDFXRSSA-N

> <CAS_REGISTRY_NUMBER>
554-35-8

> <KEGG_COMPOUND_ACCESSION>
C01594

> <KNAPSACK_ACCESSION>
C00001446

$$$$