Ketcher 03111615192D 1   1.00000     0.00000     0

 24 24  0     1  0            999 V2000
   13.0334  -27.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1642  -28.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8900  -28.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0471  -26.6019    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1516  -29.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8773  -29.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7592  -27.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0081  -29.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2824  -29.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7339  -29.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9955  -30.6722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2005  -26.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2005  -25.0876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3368  -26.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2828  -30.6551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0618  -24.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9263  -25.0792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7678  -24.5378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4610  -25.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4654  -25.9627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4687  -26.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6114  -26.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7519  -26.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8875  -26.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  1  1     0  0
  2  5  1  0     0  0
  3  6  1  0     0  0
  3  7  1  6     0  0
  5  8  1  0     0  0
  5  9  1  1     0  0
  6 10  1  1     0  0
  8 11  1  6     0  0
  6  8  1  0     0  0
  4 12  1  0     0  0
 12 13  2  0     0  0
 12 14  1  0     0  0
  9 15  1  0     0  0
 13 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 19 17  2  0     0  0
 20 17  2  0     0  0
 14 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
M  END
> <ID>
CHEBI:79340

> <NAME>
pentylglucosinolic acid

> <DEFINITION>
An alkylglucosinolic acid that has pentyl as the alkyl group.

> <STAR>
3

> <IUPAC_NAME>
1-S-[(1Z)-N-(sulfooxy)hexanimidoyl]-1-thio-beta-D-glucopyranose

> <FORMULA>
C12H23NO9S2

> <MASS>
389.445

> <MONOISOTOPIC_MASS>
389.08142

> <CHARGE>
0

> <SMILES>
[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCCC

> <INCHI>
InChI=1S/C12H23NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1

> <INCHIKEY>
HWFSIYKVSPYQJX-AHMUMSBHSA-N

> <REAXYS_REGISTRY_NUMBER>
23133612

$$$$