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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:44:40 UTC

Update Date

2022-03-07 02:55:46 UTC

HMDB ID

HMDB0038428

Secondary Accession Numbers

HMDB38428

Metabolite Identification

Common Name

2-Hydroxypropyl glucosinolate

Description

2-Hydroxypropyl glucosinolate belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. 2-Hydroxypropyl glucosinolate has been detected, but not quantified in, brassicas and horseradishes (Armoracia rusticana). This could make 2-hydroxypropyl glucosinolate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Hydroxypropyl glucosinolate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0038428
     RDKit          3D
2-Hydroxypropyl glucosinolate
 42 42  0  0  0  0  0  0  0  0999 V2000
   -3.8103    2.9549    1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272    1.8235    0.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170    2.1605    1.5885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4367    1.5239   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4789    0.4084   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607   -0.6755   -1.0793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998   -0.8964   -1.7795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7323   -2.3575   -1.5221 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.4299   -2.8474   -0.1534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099   -3.3420   -2.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3707   -2.0628   -1.7466 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557    0.5444    0.4042 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246   -1.0115    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748   -1.1483   -1.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142   -0.7033   -1.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515    0.8025   -1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045    1.3081   -2.2729 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6995   -1.3166   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9525   -0.9588   -1.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4898   -0.9034    0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3317   -1.7184    1.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0729   -0.9680    1.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676    0.0760    2.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859    2.5882    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4615    3.7820    0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8870    3.2316    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2221    0.8694    1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832    2.7483    0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0373    2.4225   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3977    1.2097   -0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8209   -2.9458   -1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646   -1.8181    0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7932   -1.0214   -2.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    1.1814   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496    1.1877   -1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847    2.1883   -2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5379   -2.4318   -0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8920   -0.9436   -2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8936    0.1424    0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6865   -1.2458    2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875   -1.8991    1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441    0.0620    2.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
 11 31  1  0
 13 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
M  END


  Mrv0541 05061310272D          

 23 23  0  0  0  0            999 V2000
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 20  5  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22  6  1  0  0  0  0
 22 10  1  0  0  0  0
 23 17  1  0  0  0  0
 23 18  2  0  0  0  0
 23 19  2  0  0  0  0
 23 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038428

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)C\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H19NO10S2/c1-4(13)2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(3-12)20-10/h4-5,7-10,12-16H,2-3H2,1H3,(H,17,18,19)/b11-6+

> <INCHI_KEY>
GUFJTWBPQBCRFN-IZZDOVSWSA-N

> <FORMULA>
C10H19NO10S2

> <MOLECULAR_WEIGHT>
377.389

> <EXACT_MASS>
377.045037213

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
34.37480661363363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(E)-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene)amino]oxy}sulfonic acid

> <ALOGPS_LOGP>
-1.88

> <JCHEM_LOGP>
-4.239367447312529

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.447027716225477

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.6266879110616363

> <JCHEM_PKA_STRONGEST_BASIC>
-0.47929258739441105

> <JCHEM_POLAR_SURFACE_AREA>
186.33999999999997

> <JCHEM_REFRACTIVITY>
76.24549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.44e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(E)-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene)amino]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038428
     RDKit          3D
2-Hydroxypropyl glucosinolate
 42 42  0  0  0  0  0  0  0  0999 V2000
   -3.8103    2.9549    1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272    1.8235    0.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170    2.1605    1.5885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4367    1.5239   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4789    0.4084   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607   -0.6755   -1.0793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998   -0.8964   -1.7795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7323   -2.3575   -1.5221 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.4299   -2.8474   -0.1534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099   -3.3420   -2.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3707   -2.0628   -1.7466 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557    0.5444    0.4042 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246   -1.0115    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748   -1.1483   -1.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142   -0.7033   -1.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515    0.8025   -1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045    1.3081   -2.2729 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6995   -1.3166   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9525   -0.9588   -1.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4898   -0.9034    0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3317   -1.7184    1.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0729   -0.9680    1.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676    0.0760    2.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859    2.5882    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4615    3.7820    0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8870    3.2316    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2221    0.8694    1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832    2.7483    0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0373    2.4225   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3977    1.2097   -0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8209   -2.9458   -1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646   -1.8181    0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7932   -1.0214   -2.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    1.1814   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496    1.1877   -1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847    2.1883   -2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5379   -2.4318   -0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8920   -0.9436   -2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8936    0.1424    0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6865   -1.2458    2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875   -1.8991    1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441    0.0620    2.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
 11 31  1  0
 13 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.541  -6.930   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.001  -8.470   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.461  -6.930   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   22  S   UNK     0       1.334  -2.310   0.000  0.00  0.00           S+0
HETATM   23  S   UNK     0       4.001  -6.930   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    4    6                                                       
CONECT    3    5   12                                                       
CONECT    4    1    2   13                                                  
CONECT    5    3    7   20                                                  
CONECT    6    2   11   22                                                  
CONECT    7    5    8   14                                                  
CONECT    8    7    9   15                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   20   22                                                  
CONECT   11    6   21                                                       
CONECT   12    3                                                            
CONECT   13    4                                                            
CONECT   14    7                                                            
CONECT   15    8                                                            
CONECT   16    9                                                            
CONECT   17   23                                                            
CONECT   18   23                                                            
CONECT   19   23                                                            
CONECT   20    5   10                                                       
CONECT   21   11   23                                                       
CONECT   22    6   10                                                       
CONECT   23   17   18   19   21                                             
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0038428
HETATM    1  C1  UNL     1      -3.810   2.955   1.037  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.827   1.824   0.942  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.617   2.161   1.588  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.437   1.524  -0.505  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.479   0.408  -0.469  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.761  -0.676  -1.079  1.00  0.00           N  
HETATM    7  O2  UNL     1      -2.900  -0.896  -1.779  1.00  0.00           O  
HETATM    8  S1  UNL     1      -3.732  -2.358  -1.522  1.00  0.00           S  
HETATM    9  O3  UNL     1      -3.430  -2.847  -0.153  1.00  0.00           O  
HETATM   10  O4  UNL     1      -3.210  -3.342  -2.538  1.00  0.00           O  
HETATM   11  O5  UNL     1      -5.371  -2.063  -1.747  1.00  0.00           O  
HETATM   12  S2  UNL     1       0.056   0.544   0.404  1.00  0.00           S  
HETATM   13  C5  UNL     1       1.025  -1.012   0.264  1.00  0.00           C  
HETATM   14  O6  UNL     1       1.375  -1.148  -1.028  1.00  0.00           O  
HETATM   15  C6  UNL     1       2.614  -0.703  -1.400  1.00  0.00           C  
HETATM   16  C7  UNL     1       2.651   0.802  -1.385  1.00  0.00           C  
HETATM   17  O7  UNL     1       1.705   1.308  -2.273  1.00  0.00           O  
HETATM   18  C8  UNL     1       3.699  -1.317  -0.568  1.00  0.00           C  
HETATM   19  O8  UNL     1       4.952  -0.959  -1.030  1.00  0.00           O  
HETATM   20  C9  UNL     1       3.490  -0.903   0.848  1.00  0.00           C  
HETATM   21  O9  UNL     1       4.332  -1.718   1.639  1.00  0.00           O  
HETATM   22  C10 UNL     1       2.073  -0.968   1.292  1.00  0.00           C  
HETATM   23  O10 UNL     1       1.868   0.076   2.229  1.00  0.00           O  
HETATM   24  H1  UNL     1      -4.786   2.588   0.664  1.00  0.00           H  
HETATM   25  H2  UNL     1      -3.462   3.782   0.421  1.00  0.00           H  
HETATM   26  H3  UNL     1      -3.887   3.232   2.105  1.00  0.00           H  
HETATM   27  H4  UNL     1      -3.222   0.869   1.357  1.00  0.00           H  
HETATM   28  H5  UNL     1      -1.083   2.748   0.993  1.00  0.00           H  
HETATM   29  H6  UNL     1      -2.037   2.422  -1.018  1.00  0.00           H  
HETATM   30  H7  UNL     1      -3.398   1.210  -0.999  1.00  0.00           H  
HETATM   31  H8  UNL     1      -5.821  -2.946  -1.831  1.00  0.00           H  
HETATM   32  H9  UNL     1       0.265  -1.818   0.494  1.00  0.00           H  
HETATM   33  H10 UNL     1       2.793  -1.021  -2.454  1.00  0.00           H  
HETATM   34  H11 UNL     1       2.396   1.181  -0.385  1.00  0.00           H  
HETATM   35  H12 UNL     1       3.650   1.188  -1.673  1.00  0.00           H  
HETATM   36  H13 UNL     1       1.385   2.188  -2.011  1.00  0.00           H  
HETATM   37  H14 UNL     1       3.538  -2.432  -0.612  1.00  0.00           H  
HETATM   38  H15 UNL     1       4.892  -0.944  -2.031  1.00  0.00           H  
HETATM   39  H16 UNL     1       3.894   0.142   0.971  1.00  0.00           H  
HETATM   40  H17 UNL     1       4.687  -1.246   2.417  1.00  0.00           H  
HETATM   41  H18 UNL     1       1.988  -1.899   1.931  1.00  0.00           H  
HETATM   42  H19 UNL     1       0.944   0.062   2.578  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    4   27
CONECT    3   28
CONECT    4    5   29   30
CONECT    5    6    6   12
CONECT    6    7
CONECT    7    8
CONECT    8    9    9   10   10
CONECT    8   11
CONECT   11   31
CONECT   12   13
CONECT   13   14   22   32
CONECT   14   15
CONECT   15   16   18   33
CONECT   16   17   34   35
CONECT   17   36
CONECT   18   19   20   37
CONECT   19   38
CONECT   20   21   22   39
CONECT   21   40
CONECT   22   23   41
CONECT   23   42
END

HMDB0038428
     RDKit          3D
2-Hydroxypropyl glucosinolate
 42 42  0  0  0  0  0  0  0  0999 V2000
   -3.8103    2.9549    1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272    1.8235    0.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170    2.1605    1.5885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4367    1.5239   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4789    0.4084   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607   -0.6755   -1.0793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998   -0.8964   -1.7795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7323   -2.3575   -1.5221 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.4299   -2.8474   -0.1534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099   -3.3420   -2.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3707   -2.0628   -1.7466 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557    0.5444    0.4042 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246   -1.0115    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748   -1.1483   -1.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142   -0.7033   -1.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515    0.8025   -1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045    1.3081   -2.2729 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6995   -1.3166   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9525   -0.9588   -1.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4898   -0.9034    0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3317   -1.7184    1.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0729   -0.9680    1.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676    0.0760    2.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859    2.5882    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4615    3.7820    0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8870    3.2316    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2221    0.8694    1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832    2.7483    0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0373    2.4225   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3977    1.2097   -0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8209   -2.9458   -1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646   -1.8181    0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7932   -1.0214   -2.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    1.1814   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496    1.1877   -1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847    2.1883   -2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5379   -2.4318   -0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8920   -0.9436   -2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8936    0.1424    0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6865   -1.2458    2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875   -1.8991    1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441    0.0620    2.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
 11 31  1  0
 13 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Hydroxypropyl glucosinolic acid	Generator
1-thio-b-D-Glucopyranose 1-[3-hydroxy-N-(sulfooxy)butanimidate], 9ci	HMDB
{[(e)-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene)amino]oxy}sulfonate	Generator
{[(e)-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}butylidene)amino]oxy}sulphonate	Generator
{[(e)-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}butylidene)amino]oxy}sulphonic acid	Generator

Chemical Formula

C₁₀H₁₉NO₁₀S₂

Average Molecular Weight

377.389

Monoisotopic Molecular Weight

377.045037213

IUPAC Name

{[(E)-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene)amino]oxy}sulfonic acid

Traditional Name

[(E)-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene)amino]oxysulfonic acid

CAS Registry Number

76265-21-9

SMILES

CC(O)C\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O

InChI Identifier

InChI=1S/C10H19NO10S2/c1-4(13)2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(3-12)20-10/h4-5,7-10,12-16H,2-3H2,1H3,(H,17,18,19)/b11-6+

InChI Key

GUFJTWBPQBCRFN-IZZDOVSWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Alkylglucosinolates

Alternative Parents

Substituents

Alkylglucosinolate
Glycosyl compound
S-glycosyl compound
Oxane
Monothioacetal
Organic sulfuric acid or derivatives
Secondary alcohol
Polyol
Oxacycle
Organoheterocyclic compound
Sulfenyl compound
Alcohol
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Organic oxide
Primary alcohol
Organic nitrogen compound
Organopnictogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038428)
Cytoplasm (HMDB: HMDB0038428)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038428)

Source

Exogenous

Food

Food (HMDB: HMDB0038428)

Herb and spice

Spice

Horseradish (FooDB: FOOD00018)

Vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Endogenous

Plant

Plant (HMDB: HMDB0038428)

Not Available

Nutrient (HMDB: HMDB0038428)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	44.4 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-4.2	ChemAxon
logS	-0.93	ALOGPS
pKa (Strongest Acidic)	-3.6	ChemAxon
pKa (Strongest Basic)	-0.48	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	186.34 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	76.25 m³·mol⁻¹	ChemAxon
Polarizability	34.37 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	180.658	30932474
DeepCCS	[M-H]-	178.3	30932474
DeepCCS	[M-2H]-	211.186	30932474
DeepCCS	[M+Na]+	186.751	30932474
AllCCS	[M+H]+	179.7	32859911
AllCCS	[M+H-H2O]+	177.2	32859911
AllCCS	[M+NH4]+	182.1	32859911
AllCCS	[M+Na]+	182.7	32859911
AllCCS	[M-H]-	174.3	32859911
AllCCS	[M+Na-2H]-	174.6	32859911
AllCCS	[M+HCOO]-	175.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxypropyl glucosinolate	CC(O)C\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O	5035.6	Standard polar	33892256
2-Hydroxypropyl glucosinolate	CC(O)C\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O	2311.1	Standard non polar	33892256
2-Hydroxypropyl glucosinolate	CC(O)C\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O	3121.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxypropyl glucosinolate,1TMS,isomer #1	CC(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O)O[Si](C)(C)C	3132.6	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,1TMS,isomer #2	CC(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3061.6	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,1TMS,isomer #3	CC(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3038.4	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,1TMS,isomer #4	CC(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3035.3	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,1TMS,isomer #5	CC(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3042.2	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,1TMS,isomer #6	CC(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O)C1O	3116.2	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,2TMS,isomer #1	CC(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C	3084.8	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,2TMS,isomer #10	CC(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3024.9	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,2TMS,isomer #11	CC(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3005.8	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,2TMS,isomer #12	CC(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3028.8	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,2TMS,isomer #13	CC(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3017.5	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,2TMS,isomer #14	CC(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3025.7	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,2TMS,isomer #15	CC(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3028.9	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,2TMS,isomer #2	CC(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	3064.3	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,2TMS,isomer #3	CC(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	3063.7	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,2TMS,isomer #4	CC(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	3071.8	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,2TMS,isomer #5	CC(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O)C1O)O[Si](C)(C)C	3118.6	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,2TMS,isomer #6	CC(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3023.0	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,2TMS,isomer #7	CC(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3027.2	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,2TMS,isomer #8	CC(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3011.4	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,2TMS,isomer #9	CC(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3045.0	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,3TMS,isomer #1	CC(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	3002.0	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,3TMS,isomer #10	CC(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	3022.3	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,3TMS,isomer #11	CC(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2966.2	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,3TMS,isomer #12	CC(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2940.9	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,3TMS,isomer #13	CC(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2957.5	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,3TMS,isomer #14	CC(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2953.5	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,3TMS,isomer #15	CC(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2961.0	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,3TMS,isomer #16	CC(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2949.6	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,3TMS,isomer #17	CC(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2972.3	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,3TMS,isomer #18	CC(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2977.5	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,3TMS,isomer #19	CC(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2962.9	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,3TMS,isomer #2	CC(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	2993.4	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,3TMS,isomer #20	CC(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2958.7	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,3TMS,isomer #3	CC(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	2995.8	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,3TMS,isomer #4	CC(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C	3007.1	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,3TMS,isomer #5	CC(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	3030.6	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,3TMS,isomer #6	CC(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	3011.2	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,3TMS,isomer #7	CC(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	3019.5	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,3TMS,isomer #8	CC(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	3009.8	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,3TMS,isomer #9	CC(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	3014.0	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,4TMS,isomer #1	CC(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	2935.0	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,4TMS,isomer #10	CC(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2919.9	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,4TMS,isomer #11	CC(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2904.2	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,4TMS,isomer #12	CC(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2906.5	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,4TMS,isomer #13	CC(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2891.9	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,4TMS,isomer #14	CC(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2903.8	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,4TMS,isomer #15	CC(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2907.8	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,4TMS,isomer #2	CC(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	2915.1	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,4TMS,isomer #3	CC(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	2908.7	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,4TMS,isomer #4	CC(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2929.3	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,4TMS,isomer #5	CC(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	2927.8	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,4TMS,isomer #6	CC(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	2910.2	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,4TMS,isomer #7	CC(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2932.4	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,4TMS,isomer #8	CC(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	2932.2	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,4TMS,isomer #9	CC(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	2925.6	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,5TMS,isomer #1	CC(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2907.8	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,5TMS,isomer #2	CC(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	2908.4	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,5TMS,isomer #3	CC(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	2890.0	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,5TMS,isomer #4	CC(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2904.1	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,5TMS,isomer #5	CC(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2881.8	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,5TMS,isomer #6	CC(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2862.1	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,6TMS,isomer #1	CC(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2858.0	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,6TMS,isomer #1	CC(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	3336.3	Standard non polar	33892256
2-Hydroxypropyl glucosinolate,1TBDMS,isomer #1	CC(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C	3363.7	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,1TBDMS,isomer #2	CC(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3286.7	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,1TBDMS,isomer #3	CC(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3273.0	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,1TBDMS,isomer #4	CC(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3272.9	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,1TBDMS,isomer #5	CC(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3275.4	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,1TBDMS,isomer #6	CC(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O)C1O	3350.3	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,2TBDMS,isomer #1	CC(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C	3487.0	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,2TBDMS,isomer #10	CC(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3429.3	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,2TBDMS,isomer #11	CC(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3403.9	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,2TBDMS,isomer #12	CC(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3439.5	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,2TBDMS,isomer #13	CC(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3416.1	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,2TBDMS,isomer #14	CC(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3449.7	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,2TBDMS,isomer #15	CC(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3440.2	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,2TBDMS,isomer #2	CC(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C	3501.7	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,2TBDMS,isomer #3	CC(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	3512.9	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,2TBDMS,isomer #4	CC(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3502.9	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,2TBDMS,isomer #5	CC(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C	3546.5	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,2TBDMS,isomer #6	CC(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3389.5	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,2TBDMS,isomer #7	CC(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3415.9	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,2TBDMS,isomer #8	CC(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3380.8	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,2TBDMS,isomer #9	CC(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3439.6	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,3TBDMS,isomer #1	CC(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C	3588.9	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,3TBDMS,isomer #10	CC(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3628.4	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,3TBDMS,isomer #11	CC(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3545.9	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,3TBDMS,isomer #12	CC(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3516.2	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,3TBDMS,isomer #13	CC(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3538.7	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,3TBDMS,isomer #14	CC(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3533.5	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,3TBDMS,isomer #15	CC(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3572.6	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,3TBDMS,isomer #16	CC(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3527.6	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,3TBDMS,isomer #17	CC(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3532.0	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,3TBDMS,isomer #18	CC(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3574.0	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,3TBDMS,isomer #19	CC(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3547.3	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,3TBDMS,isomer #2	CC(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	3631.9	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,3TBDMS,isomer #20	CC(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3554.5	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,3TBDMS,isomer #3	CC(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3578.7	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,3TBDMS,isomer #4	CC(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C	3618.7	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,3TBDMS,isomer #5	CC(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	3626.5	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,3TBDMS,isomer #6	CC(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3606.8	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,3TBDMS,isomer #7	CC(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C	3621.0	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,3TBDMS,isomer #8	CC(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3612.2	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,3TBDMS,isomer #9	CC(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	3642.6	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,4TBDMS,isomer #1	CC(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	3776.2	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,4TBDMS,isomer #10	CC(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3745.8	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,4TBDMS,isomer #11	CC(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3649.2	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,4TBDMS,isomer #12	CC(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3721.0	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,4TBDMS,isomer #13	CC(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3695.1	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,4TBDMS,isomer #14	CC(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3704.4	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,4TBDMS,isomer #15	CC(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3686.0	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,4TBDMS,isomer #2	CC(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3742.9	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,4TBDMS,isomer #3	CC(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C	3749.2	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,4TBDMS,isomer #4	CC(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3757.7	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,4TBDMS,isomer #5	CC(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	3778.5	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,4TBDMS,isomer #6	CC(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3731.8	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,4TBDMS,isomer #7	CC(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3734.9	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,4TBDMS,isomer #8	CC(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	3764.2	Semi standard non polar	33892256
2-Hydroxypropyl glucosinolate,4TBDMS,isomer #9	CC(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3754.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxypropyl glucosinolate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0nt9-9728000000-efbf0729e863a59978aa	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxypropyl glucosinolate GC-MS (4 TMS) - 70eV, Positive	splash10-0udi-4262029000-87ec6b58f9aa336e15ef	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxypropyl glucosinolate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxypropyl glucosinolate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxypropyl glucosinolate 10V, Positive-QTOF	splash10-03dj-0529000000-644bfec17f4ac2c1e20c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxypropyl glucosinolate 20V, Positive-QTOF	splash10-0002-1591000000-e613a4768224fe443b5f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxypropyl glucosinolate 40V, Positive-QTOF	splash10-0a4l-9220000000-cb47c9d03030ad673278	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxypropyl glucosinolate 10V, Negative-QTOF	splash10-03dj-4891000000-b779a9a4d96bcd92bedb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxypropyl glucosinolate 20V, Negative-QTOF	splash10-020r-5910000000-b12978fe087673daaf47	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxypropyl glucosinolate 40V, Negative-QTOF	splash10-020u-4900000000-460dca70be8109e8e980	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxypropyl glucosinolate 10V, Negative-QTOF	splash10-004i-0209000000-835f5a22f1b87aceb788	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxypropyl glucosinolate 20V, Negative-QTOF	splash10-03dj-1921000000-6e3de7019592f49906d5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxypropyl glucosinolate 40V, Negative-QTOF	splash10-00l2-5900000000-af9ee93050764e39dcfb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxypropyl glucosinolate 10V, Positive-QTOF	splash10-004i-0019000000-4689c69f14f617654cab	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxypropyl glucosinolate 20V, Positive-QTOF	splash10-001i-0900000000-912f0165ff37fa452a92	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxypropyl glucosinolate 40V, Positive-QTOF	splash10-00lr-9840000000-04c7668c1f7797ce453b	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017786

KNApSAcK ID

C00007817

Chemspider ID

35014584

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752372

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-Hydroxypropyl glucosinolate (HMDB0038428)

MOL for HMDB0038428 (2-Hydroxypropyl glucosinolate)

3D MOL for HMDB0038428 (2-Hydroxypropyl glucosinolate)

3D SDF for HMDB0038428 (2-Hydroxypropyl glucosinolate)

3D-SDF for HMDB0038428 (2-Hydroxypropyl glucosinolate)

PDB for HMDB0038428 (2-Hydroxypropyl glucosinolate)

3D PDB for HMDB0038428 (2-Hydroxypropyl glucosinolate)

SMILES for HMDB0038428 (2-Hydroxypropyl glucosinolate)

INCHI for HMDB0038428 (2-Hydroxypropyl glucosinolate)

Structure for HMDB0038428 (2-Hydroxypropyl glucosinolate)

3D Structure for HMDB0038428 (2-Hydroxypropyl glucosinolate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra