Marvin  05240715532D          

 20 21  0  0  0  0            999 V2000
   -1.8776    1.7938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619    1.3835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8724    0.1437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8724   -0.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5881    0.5540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3026    0.1415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1592    0.5585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4448    0.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5908    1.3790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3052    1.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474    1.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2671    1.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2671    0.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9816    0.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960    0.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960    1.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9816    1.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960    3.0335    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9816    2.6210    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2671    3.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1  2  1  0  0  0  0
  9  5  1  0  0  0  0
  5  3  1  0  0  0  0
  3  7  1  0  0  0  0
  7  2  1  0  0  0  0
  2 11  1  1  0  0  0
  3  4  1  1  0  0  0
  5  6  1  1  0  0  0
  7  8  1  6  0  0  0
  9 10  1  1  0  0  0
 11 12  1  0  0  0  0
 17 12  2  0  0  0  0
 12 13  1  0  0  0  0
 17 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 19  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  2  0  0  0  0
M  CHG  2  18  -1  19   1
M  END
> <ID>
CHEBI:44419

> <NAME>
2-nitrophenyl beta-D-fucoside

> <STAR>
3

> <SECONDARY_ID>
CHEBI:38347; CHEBI:44415

> <SYNONYM>
ONPF

> <IUPAC_NAME>
2-nitrophenyl 6-deoxy-beta-D-galactopyranoside

> <FORMULA>
C12H15NO7

> <MASS>
285.25004

> <MONOISOTOPIC_MASS>
285.08485

> <CHARGE>
0

> <SMILES>
C[C@H]1O[C@@H](Oc2ccccc2[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI>
InChI=1S/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-5-3-2-4-7(8)13(17)18/h2-6,9-12,14-16H,1H3/t6-,9+,10+,11-,12+/m1/s1

> <INCHIKEY>
SWRPIVXPHLYETN-BVWHHUJWSA-N

> <CAS_REGISTRY_NUMBER>
1154-94-5

> <CHEMIDPLUS>
1154-94-5

> <DRUGBANK_ACCESSION>
DB08297

$$$$