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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:22:42 UTC

Update Date

2022-03-07 02:55:12 UTC

HMDB ID

HMDB0037132

Secondary Accession Numbers

HMDB37132

Metabolite Identification

Common Name

(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate

Description

(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain (2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate has been detected, but not quantified in, brassicas. This could make (2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate.

Structure

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


  Mrv0541 05061309352D          

 29 30  0  0  0  0            999 V2000
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    1.4289    2.4750    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    0.0000    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   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
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  2  0  0  0  0
 17  6  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 26 10  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 11  1  0  0  0  0
 28 15  1  0  0  0  0
 29 23  1  0  0  0  0
 29 24  2  0  0  0  0
 29 25  2  0  0  0  0
 29 27  1  0  0  0  0
M  END

HMDB0037132
     RDKit          3D
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate
 50 51  0  0  0  0  0  0  0  0999 V2000
    0.1011    4.0029   -0.9939 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710    4.3475   -0.2518 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.5358    4.2793   -1.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447    5.9071    0.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5618    3.3045    1.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431    2.6868    1.5656 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1799    1.4684    1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1208    0.8400    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914    0.2835    0.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8708   -0.6638    1.8785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292   -0.2738    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -1.5257   -0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984   -2.0531   -1.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514   -1.3698   -1.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2009   -1.9176   -2.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4358   -0.1179   -1.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4746    0.4228   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526    0.5966    1.7730 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337   -0.9568    0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7218   -0.7716   -0.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8833   -0.0393   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487   -0.4008   -2.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5076    0.2676   -2.4151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9365   -0.3731    0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2295   -0.1710   -0.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7115   -1.8396    0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8109   -2.3431    1.4157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4567   -1.8721    1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483   -1.3826    2.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219    5.8550    1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250   -0.0156   -0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920    1.5677   -0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7400    1.1201    1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3002   -1.5535    1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335   -2.0528   -0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9369   -3.0197   -1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9597   -2.4785   -2.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3366    0.4447   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6220    1.4099    0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4829   -1.5134    0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218    1.0574   -0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473   -0.2312   -2.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773   -1.4978   -2.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2801   -0.3505   -2.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8121    0.2109    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8376    0.1132    0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5576   -2.3656   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6153   -1.9182    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1051   -2.9289    1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385   -2.1884    3.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 11  1  0
 28 19  1  0
  4 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
M  END


  Mrv0541 05061309352D          

 29 30  0  0  0  0            999 V2000
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    1.4289    2.4750    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    0.0000    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   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
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  2  0  0  0  0
 17  6  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 26 10  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 11  1  0  0  0  0
 28 15  1  0  0  0  0
 29 23  1  0  0  0  0
 29 24  2  0  0  0  0
 29 25  2  0  0  0  0
 29 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037132

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(S\C(CC(O)C2=CC=C(O)C=C2)=N\OS(O)(=O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO11S2/c17-6-10-12(20)13(21)14(22)15(26-10)28-11(16-27-29(23,24)25)5-9(19)7-1-3-8(18)4-2-7/h1-4,9-10,12-15,17-22H,5-6H2,(H,23,24,25)/b16-11+

> <INCHI_KEY>
KSAPVDOWZWODPA-LFIBNONCSA-N

> <FORMULA>
C15H21NO11S2

> <MOLECULAR_WEIGHT>
455.457

> <EXACT_MASS>
455.055601899

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
41.509779479580985

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.50

> <JCHEM_LOGP>
-3.1851120040864287

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.47190227722675

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.6350122048760527

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5163968032069238

> <JCHEM_POLAR_SURFACE_AREA>
206.56999999999996

> <JCHEM_REFRACTIVITY>
98.09039999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.59e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037132
     RDKit          3D
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate
 50 51  0  0  0  0  0  0  0  0999 V2000
    0.1011    4.0029   -0.9939 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710    4.3475   -0.2518 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.5358    4.2793   -1.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447    5.9071    0.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5618    3.3045    1.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431    2.6868    1.5656 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1799    1.4684    1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1208    0.8400    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914    0.2835    0.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8708   -0.6638    1.8785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292   -0.2738    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -1.5257   -0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984   -2.0531   -1.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514   -1.3698   -1.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2009   -1.9176   -2.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4358   -0.1179   -1.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4746    0.4228   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526    0.5966    1.7730 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337   -0.9568    0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7218   -0.7716   -0.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8833   -0.0393   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487   -0.4008   -2.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5076    0.2676   -2.4151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9365   -0.3731    0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2295   -0.1710   -0.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7115   -1.8396    0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8109   -2.3431    1.4157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4567   -1.8721    1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483   -1.3826    2.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219    5.8550    1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250   -0.0156   -0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920    1.5677   -0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7400    1.1201    1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3002   -1.5535    1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335   -2.0528   -0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9369   -3.0197   -1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9597   -2.4785   -2.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3366    0.4447   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6220    1.4099    0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4829   -1.5134    0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218    1.0574   -0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473   -0.2312   -2.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773   -1.4978   -2.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2801   -0.3505   -2.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8121    0.2109    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8376    0.1132    0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5576   -2.3656   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6153   -1.9182    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1051   -2.9289    1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385   -2.1884    3.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 11  1  0
 28 19  1  0
  4 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  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       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.001  13.090   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.898   2.516   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.438   5.184   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   28  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
HETATM   29  S   UNK     0       6.668   3.850   0.000  0.00  0.00           S+0
CONECT    1    3    7                                                       
CONECT    2    4    7                                                       
CONECT    3    1    8                                                       
CONECT    4    2    8                                                       
CONECT    5    9   11                                                       
CONECT    6   10   17                                                       
CONECT    7    1    2    9                                                  
CONECT    8    3    4   18                                                  
CONECT    9    5    7   19                                                  
CONECT   10    6   12   26                                                  
CONECT   11    5   16   28                                                  
CONECT   12   10   13   20                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   26   28                                                  
CONECT   16   11   27                                                       
CONECT   17    6                                                            
CONECT   18    8                                                            
CONECT   19    9                                                            
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22   14                                                            
CONECT   23   29                                                            
CONECT   24   29                                                            
CONECT   25   29                                                            
CONECT   26   10   15                                                       
CONECT   27   16   29                                                       
CONECT   28   11   15                                                       
CONECT   29   23   24   25   27                                             
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

COMPND    HMDB0037132
HETATM    1  O1  UNL     1       0.101   4.003  -0.994  1.00  0.00           O  
HETATM    2  S1  UNL     1       1.371   4.348  -0.252  1.00  0.00           S  
HETATM    3  O2  UNL     1       2.536   4.279  -1.189  1.00  0.00           O  
HETATM    4  O3  UNL     1       1.245   5.907   0.355  1.00  0.00           O  
HETATM    5  O4  UNL     1       1.562   3.304   1.074  1.00  0.00           O  
HETATM    6  N1  UNL     1       0.443   2.687   1.566  1.00  0.00           N  
HETATM    7  C1  UNL     1       0.180   1.468   1.180  1.00  0.00           C  
HETATM    8  C2  UNL     1       1.121   0.840   0.230  1.00  0.00           C  
HETATM    9  C3  UNL     1       2.291   0.283   0.961  1.00  0.00           C  
HETATM   10  O5  UNL     1       1.871  -0.664   1.878  1.00  0.00           O  
HETATM   11  C4  UNL     1       3.329  -0.274   0.043  1.00  0.00           C  
HETATM   12  C5  UNL     1       3.138  -1.526  -0.501  1.00  0.00           C  
HETATM   13  C6  UNL     1       4.098  -2.053  -1.354  1.00  0.00           C  
HETATM   14  C7  UNL     1       5.251  -1.370  -1.686  1.00  0.00           C  
HETATM   15  O6  UNL     1       6.201  -1.918  -2.544  1.00  0.00           O  
HETATM   16  C8  UNL     1       5.436  -0.118  -1.138  1.00  0.00           C  
HETATM   17  C9  UNL     1       4.475   0.423  -0.277  1.00  0.00           C  
HETATM   18  S2  UNL     1      -1.253   0.597   1.773  1.00  0.00           S  
HETATM   19  C10 UNL     1      -1.434  -0.957   0.902  1.00  0.00           C  
HETATM   20  O7  UNL     1      -1.722  -0.772  -0.447  1.00  0.00           O  
HETATM   21  C11 UNL     1      -2.883  -0.039  -0.659  1.00  0.00           C  
HETATM   22  C12 UNL     1      -3.349  -0.401  -2.075  1.00  0.00           C  
HETATM   23  O8  UNL     1      -4.508   0.268  -2.415  1.00  0.00           O  
HETATM   24  C13 UNL     1      -3.936  -0.373   0.357  1.00  0.00           C  
HETATM   25  O9  UNL     1      -5.230  -0.171  -0.101  1.00  0.00           O  
HETATM   26  C14 UNL     1      -3.712  -1.840   0.741  1.00  0.00           C  
HETATM   27  O10 UNL     1      -4.811  -2.343   1.416  1.00  0.00           O  
HETATM   28  C15 UNL     1      -2.457  -1.872   1.565  1.00  0.00           C  
HETATM   29  O11 UNL     1      -2.748  -1.383   2.836  1.00  0.00           O  
HETATM   30  H1  UNL     1       0.722   5.855   1.187  1.00  0.00           H  
HETATM   31  H2  UNL     1       0.625  -0.016  -0.316  1.00  0.00           H  
HETATM   32  H3  UNL     1       1.492   1.568  -0.533  1.00  0.00           H  
HETATM   33  H4  UNL     1       2.740   1.120   1.572  1.00  0.00           H  
HETATM   34  H5  UNL     1       2.300  -1.553   1.752  1.00  0.00           H  
HETATM   35  H6  UNL     1       2.234  -2.053  -0.235  1.00  0.00           H  
HETATM   36  H7  UNL     1       3.937  -3.020  -1.765  1.00  0.00           H  
HETATM   37  H8  UNL     1       6.960  -2.478  -2.176  1.00  0.00           H  
HETATM   38  H9  UNL     1       6.337   0.445  -1.382  1.00  0.00           H  
HETATM   39  H10 UNL     1       4.622   1.410   0.154  1.00  0.00           H  
HETATM   40  H11 UNL     1      -0.483  -1.513   0.939  1.00  0.00           H  
HETATM   41  H12 UNL     1      -2.722   1.057  -0.633  1.00  0.00           H  
HETATM   42  H13 UNL     1      -2.547  -0.231  -2.799  1.00  0.00           H  
HETATM   43  H14 UNL     1      -3.577  -1.498  -2.107  1.00  0.00           H  
HETATM   44  H15 UNL     1      -5.280  -0.350  -2.555  1.00  0.00           H  
HETATM   45  H16 UNL     1      -3.812   0.211   1.279  1.00  0.00           H  
HETATM   46  H17 UNL     1      -5.838   0.113   0.626  1.00  0.00           H  
HETATM   47  H18 UNL     1      -3.558  -2.366  -0.242  1.00  0.00           H  
HETATM   48  H19 UNL     1      -5.615  -1.918   1.021  1.00  0.00           H  
HETATM   49  H20 UNL     1      -2.105  -2.929   1.600  1.00  0.00           H  
HETATM   50  H21 UNL     1      -3.038  -2.188   3.368  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   30
CONECT    5    6
CONECT    6    7    7
CONECT    7    8   18
CONECT    8    9   31   32
CONECT    9   10   11   33
CONECT   10   34
CONECT   11   12   12   17
CONECT   12   13   35
CONECT   13   14   14   36
CONECT   14   15   16
CONECT   15   37
CONECT   16   17   17   38
CONECT   17   39
CONECT   18   19
CONECT   19   20   28   40
CONECT   20   21
CONECT   21   22   24   41
CONECT   22   23   42   43
CONECT   23   44
CONECT   24   25   26   45
CONECT   25   46
CONECT   26   27   28   47
CONECT   27   48
CONECT   28   29   49
CONECT   29   50
END

HMDB0037132
     RDKit          3D
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate
 50 51  0  0  0  0  0  0  0  0999 V2000
    0.1011    4.0029   -0.9939 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710    4.3475   -0.2518 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.5358    4.2793   -1.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447    5.9071    0.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5618    3.3045    1.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431    2.6868    1.5656 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1799    1.4684    1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1208    0.8400    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914    0.2835    0.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8708   -0.6638    1.8785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292   -0.2738    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -1.5257   -0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984   -2.0531   -1.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514   -1.3698   -1.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2009   -1.9176   -2.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4358   -0.1179   -1.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4746    0.4228   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526    0.5966    1.7730 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337   -0.9568    0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7218   -0.7716   -0.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8833   -0.0393   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487   -0.4008   -2.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5076    0.2676   -2.4151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9365   -0.3731    0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2295   -0.1710   -0.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7115   -1.8396    0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8109   -2.3431    1.4157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4567   -1.8721    1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483   -1.3826    2.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219    5.8550    1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250   -0.0156   -0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920    1.5677   -0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7400    1.1201    1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3002   -1.5535    1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335   -2.0528   -0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9369   -3.0197   -1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9597   -2.4785   -2.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3366    0.4447   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6220    1.4099    0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4829   -1.5134    0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218    1.0574   -0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473   -0.2312   -2.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773   -1.4978   -2.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2801   -0.3505   -2.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8121    0.2109    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8376    0.1132    0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5576   -2.3656   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6153   -1.9182    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1051   -2.9289    1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385   -2.1884    3.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 11  1  0
 28 19  1  0
  4 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolic acid	Generator
{[(e)-[3-hydroxy-3-(4-hydroxyphenyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene]amino]oxy}sulfonate	HMDB
{[(e)-[3-hydroxy-3-(4-hydroxyphenyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}propylidene]amino]oxy}sulphonate	HMDB
{[(e)-[3-hydroxy-3-(4-hydroxyphenyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}propylidene]amino]oxy}sulphonic acid	HMDB

Chemical Formula

C₁₅H₂₁NO₁₁S₂

Average Molecular Weight

455.457

Monoisotopic Molecular Weight

455.055601899

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OCC1OC(S\C(CC(O)C2=CC=C(O)C=C2)=N\OS(O)(=O)=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C15H21NO11S2/c17-6-10-12(20)13(21)14(22)15(26-10)28-11(16-27-29(23,24)25)5-9(19)7-1-3-8(18)4-2-7/h1-4,9-10,12-15,17-22H,5-6H2,(H,23,24,25)/b16-11+

InChI Key

KSAPVDOWZWODPA-LFIBNONCSA-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
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Oxane
Benzenoid
Monothioacetal
Organic sulfuric acid or derivatives
Secondary alcohol
Sulfenyl compound
Polyol
Organoheterocyclic compound
Oxacycle
Alcohol
Primary alcohol
Organosulfur compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Aromatic alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037132)
Cytoplasm (HMDB: HMDB0037132)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037132)

Source

Exogenous

Exogenous (HMDB: HMDB0037132)

Food

Food (HMDB: HMDB0037132)

Vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Endogenous

Plant

Plant (HMDB: HMDB0037132)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037132)

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	8.59 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-3.2	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	-3.6	ChemAxon
pKa (Strongest Basic)	-0.52	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	206.57 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	98.09 m³·mol⁻¹	ChemAxon
Polarizability	41.51 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	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]+	195.25	30932474
DeepCCS	[M-H]-	192.892	30932474
DeepCCS	[M-2H]-	227.216	30932474
DeepCCS	[M+Na]+	203.326	30932474
AllCCS	[M+H]+	197.7	32859911
AllCCS	[M+H-H2O]+	195.6	32859911
AllCCS	[M+NH4]+	199.7	32859911
AllCCS	[M+Na]+	200.2	32859911
AllCCS	[M-H]-	190.2	32859911
AllCCS	[M+Na-2H]-	190.8	32859911
AllCCS	[M+HCOO]-	191.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.64 minutes	32390414
Predicted by Siyang on May 30, 2022	10.8251 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.38 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	178.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1282.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	207.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	88.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	63.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	324.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	345.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	492.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	634.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	201.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1212.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	203.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	234.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	460.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	300.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	308.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate	OCC1OC(S\C(CC(O)C2=CC=C(O)C=C2)=N\OS(O)(=O)=O)C(O)C(O)C1O	6061.5	Standard polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate	OCC1OC(S\C(CC(O)C2=CC=C(O)C=C2)=N\OS(O)(=O)=O)C(O)C(O)C1O	2775.1	Standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate	OCC1OC(S\C(CC(O)C2=CC=C(O)C=C2)=N\OS(O)(=O)=O)C(O)C(O)C1O	4126.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,1TMS,isomer #1	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O)C(O)C(O)C1O	3948.4	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,1TMS,isomer #2	C[Si](C)(C)OC(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O)C1=CC=C(O)C=C1	3987.7	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C(O)C/C(=N\OS(=O)(=O)O)SC2OC(CO)C(O)C(O)C2O)C=C1	4010.3	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,1TMS,isomer #4	C[Si](C)(C)OC1C(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O)OC(CO)C(O)C1O	3952.7	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,1TMS,isomer #5	C[Si](C)(C)OC1C(O)C(CO)OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O)C1O	3935.5	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,1TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O)C(O)C1O	3941.3	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,1TMS,isomer #7	C[Si](C)(C)OS(=O)(=O)O/N=C(\CC(O)C1=CC=C(O)C=C1)SC1OC(CO)C(O)C(O)C1O	3994.3	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,2TMS,isomer #1	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O)C(O)C(O)C1O	3904.8	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C(C/C(=N\OS(=O)(=O)O)SC2OC(CO)C(O)C(O)C2O)O[Si](C)(C)C)C=C1	3937.7	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,2TMS,isomer #11	C[Si](C)(C)OC(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O)C1O)C1=CC=C(O)C=C1	3924.6	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,2TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C(O)C/C(=N\OS(=O)(=O)O)SC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C1	3876.5	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,2TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C(O)C/C(=N\OS(=O)(=O)O)SC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C1	3867.1	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,2TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C(O)C/C(=N\OS(=O)(=O)O)SC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C1	3891.0	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,2TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC2OC(CO)C(O)C(O)C2O)C=C1	3957.4	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,2TMS,isomer #16	C[Si](C)(C)OC1C(CO)OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C1O	3860.2	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,2TMS,isomer #17	C[Si](C)(C)OC1C(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O)OC(CO)C(O)C1O[Si](C)(C)C	3871.0	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,2TMS,isomer #18	C[Si](C)(C)OC1C(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C)OC(CO)C(O)C1O	3872.5	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,2TMS,isomer #19	C[Si](C)(C)OC1C(CO)OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O)C(O)C1O[Si](C)(C)C	3871.4	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,2TMS,isomer #2	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O[Si](C)(C)C)C=C2)=N/OS(=O)(=O)O)C(O)C(O)C1O	3912.3	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,2TMS,isomer #20	C[Si](C)(C)OC1C(O)C(CO)OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C1O	3841.6	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,2TMS,isomer #21	C[Si](C)(C)OC1C(CO)OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C1O	3857.8	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,2TMS,isomer #3	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C1O	3876.1	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,2TMS,isomer #4	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C1O	3859.6	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,2TMS,isomer #5	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O)C(O)C(O)C1O[Si](C)(C)C	3889.5	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,2TMS,isomer #6	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C1O	3878.4	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,2TMS,isomer #7	C[Si](C)(C)OC(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C1=CC=C(O)C=C1	3886.4	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,2TMS,isomer #8	C[Si](C)(C)OC(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C1=CC=C(O)C=C1	3865.5	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,2TMS,isomer #9	C[Si](C)(C)OC(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C1=CC=C(O)C=C1	3893.8	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TMS,isomer #1	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2)=N/OS(=O)(=O)O)C(O)C(O)C1O	3807.5	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TMS,isomer #10	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3748.3	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TMS,isomer #11	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3740.9	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TMS,isomer #12	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3733.6	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TMS,isomer #13	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3750.4	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TMS,isomer #14	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3707.4	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TMS,isomer #15	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3737.0	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TMS,isomer #16	C[Si](C)(C)OC(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1=CC=C(O)C=C1	3763.8	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TMS,isomer #17	C[Si](C)(C)OC(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1=CC=C(O)C=C1	3756.2	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C(C/C(=N\OS(=O)(=O)O)SC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)O[Si](C)(C)C)C=C1	3804.9	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TMS,isomer #19	C[Si](C)(C)OC(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C1=CC=C(O)C=C1	3736.4	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TMS,isomer #2	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C1O	3764.8	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TMS,isomer #20	C[Si](C)(C)OC(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1=CC=C(O)C=C1	3755.0	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TMS,isomer #21	C[Si](C)(C)OC1=CC=C(C(C/C(=N\OS(=O)(=O)O)SC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C=C1	3786.8	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TMS,isomer #22	C[Si](C)(C)OC(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C1=CC=C(O)C=C1	3707.1	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TMS,isomer #23	C[Si](C)(C)OC1=CC=C(C(C/C(=N\OS(=O)(=O)O)SC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1	3818.5	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TMS,isomer #24	C[Si](C)(C)OC(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C1=CC=C(O)C=C1	3750.3	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC2OC(CO)C(O)C(O)C2O)O[Si](C)(C)C)C=C1	3810.5	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TMS,isomer #26	C[Si](C)(C)OC1=CC=C(C(O)C/C(=N\OS(=O)(=O)O)SC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3807.4	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TMS,isomer #27	C[Si](C)(C)OC1=CC=C(C(O)C/C(=N\OS(=O)(=O)O)SC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3797.1	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C1	3779.4	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TMS,isomer #29	C[Si](C)(C)OC1=CC=C(C(O)C/C(=N\OS(=O)(=O)O)SC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3805.0	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TMS,isomer #3	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C1O	3736.1	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TMS,isomer #30	C[Si](C)(C)OC1=CC=C(C(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C1	3764.8	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TMS,isomer #31	C[Si](C)(C)OC1=CC=C(C(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C1	3792.7	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TMS,isomer #32	C[Si](C)(C)OC1C(CO)OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3757.9	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TMS,isomer #33	C[Si](C)(C)OC1C(CO)OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3732.7	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TMS,isomer #34	C[Si](C)(C)OC1C(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C	3731.6	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TMS,isomer #35	C[Si](C)(C)OC1C(CO)OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3734.7	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TMS,isomer #4	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O)C(O)C(O)C1O[Si](C)(C)C	3772.3	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TMS,isomer #5	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C1O	3759.7	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TMS,isomer #6	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O[Si](C)(C)C)C=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C1O	3791.4	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TMS,isomer #7	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O[Si](C)(C)C)C=C2)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C1O	3776.6	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TMS,isomer #8	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O[Si](C)(C)C)C=C2)=N/OS(=O)(=O)O)C(O)C(O)C1O[Si](C)(C)C	3799.7	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TMS,isomer #9	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O[Si](C)(C)C)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C1O	3788.0	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,4TMS,isomer #1	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C1O	3691.1	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,4TMS,isomer #10	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3644.3	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,4TMS,isomer #11	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O[Si](C)(C)C)C=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3700.5	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,4TMS,isomer #12	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O[Si](C)(C)C)C=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3683.3	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,4TMS,isomer #13	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O[Si](C)(C)C)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3666.6	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,4TMS,isomer #14	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O[Si](C)(C)C)C=C2)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3699.8	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,4TMS,isomer #15	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O[Si](C)(C)C)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3665.1	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,4TMS,isomer #16	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O[Si](C)(C)C)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3664.8	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,4TMS,isomer #17	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3670.7	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,4TMS,isomer #18	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3649.2	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,4TMS,isomer #19	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3633.0	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,4TMS,isomer #2	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C1O	3671.8	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,4TMS,isomer #20	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3647.3	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,4TMS,isomer #21	C[Si](C)(C)OC(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)C1=CC=C(O)C=C1	3693.6	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,4TMS,isomer #22	C[Si](C)(C)OC1=CC=C(C(C/C(=N\OS(=O)(=O)O)SC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C=C1	3698.5	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,4TMS,isomer #23	C[Si](C)(C)OC(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)C1=CC=C(O)C=C1	3647.3	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,4TMS,isomer #24	C[Si](C)(C)OC1=CC=C(C(C/C(=N\OS(=O)(=O)O)SC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1	3701.0	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,4TMS,isomer #25	C[Si](C)(C)OC(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)C1=CC=C(O)C=C1	3648.6	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,4TMS,isomer #26	C[Si](C)(C)OC1=CC=C(C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)O[Si](C)(C)C)C=C1	3666.1	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,4TMS,isomer #27	C[Si](C)(C)OC1=CC=C(C(C/C(=N\OS(=O)(=O)O)SC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1	3702.2	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,4TMS,isomer #28	C[Si](C)(C)OC(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)C1=CC=C(O)C=C1	3647.8	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,4TMS,isomer #29	C[Si](C)(C)OC1=CC=C(C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C=C1	3648.5	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,4TMS,isomer #3	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2)=N/OS(=O)(=O)O)C(O)C(O)C1O[Si](C)(C)C	3684.2	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,4TMS,isomer #30	C[Si](C)(C)OC1=CC=C(C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1	3681.2	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,4TMS,isomer #31	C[Si](C)(C)OC1=CC=C(C(O)C/C(=N\OS(=O)(=O)O)SC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3708.3	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,4TMS,isomer #32	C[Si](C)(C)OC1=CC=C(C(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3675.6	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,4TMS,isomer #33	C[Si](C)(C)OC1=CC=C(C(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3675.6	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,4TMS,isomer #34	C[Si](C)(C)OC1=CC=C(C(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3673.9	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,4TMS,isomer #35	C[Si](C)(C)OC1C(CO)OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3648.7	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,4TMS,isomer #4	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C1O	3664.0	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,4TMS,isomer #5	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3688.9	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,4TMS,isomer #6	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3672.0	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,4TMS,isomer #7	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3649.4	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,4TMS,isomer #8	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3688.0	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,4TMS,isomer #9	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3620.7	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,5TMS,isomer #1	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3629.1	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,5TMS,isomer #10	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3590.8	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,5TMS,isomer #11	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O[Si](C)(C)C)C=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3647.5	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,5TMS,isomer #12	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O[Si](C)(C)C)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3627.2	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,5TMS,isomer #13	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O[Si](C)(C)C)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3614.6	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,5TMS,isomer #14	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O[Si](C)(C)C)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3626.4	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,5TMS,isomer #15	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3603.9	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,5TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C(C/C(=N\OS(=O)(=O)O)SC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1	3621.2	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,5TMS,isomer #17	C[Si](C)(C)OC(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)C1=CC=C(O)C=C1	3597.8	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,5TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C=C1	3587.2	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,5TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1	3604.6	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,5TMS,isomer #2	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3617.4	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,5TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1	3588.5	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,5TMS,isomer #21	C[Si](C)(C)OC1=CC=C(C(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3616.8	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,5TMS,isomer #3	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3604.0	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,5TMS,isomer #4	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3626.9	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,5TMS,isomer #5	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3595.2	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,5TMS,isomer #6	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3596.8	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,5TMS,isomer #7	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3636.1	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,5TMS,isomer #8	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3596.0	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,5TMS,isomer #9	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3580.9	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,6TMS,isomer #1	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3589.8	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,6TMS,isomer #2	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3563.6	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,6TMS,isomer #3	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3554.5	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,6TMS,isomer #4	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3563.0	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,6TMS,isomer #5	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3521.5	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,6TMS,isomer #6	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O[Si](C)(C)C)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3569.5	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,6TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1	3542.9	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O)C(O)C(O)C1O	4189.6	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O)C1=CC=C(O)C=C1	4224.4	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)C/C(=N\OS(=O)(=O)O)SC2OC(CO)C(O)C(O)C2O)C=C1	4262.5	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O)OC(CO)C(O)C1O	4180.0	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O)C1O	4173.0	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O)C(O)C1O	4179.1	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OS(=O)(=O)O/N=C(\CC(O)C1=CC=C(O)C=C1)SC1OC(CO)C(O)C(O)C1O	4243.5	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O)C(O)C(O)C1O	4307.4	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C(C/C(=N\OS(=O)(=O)O)SC2OC(CO)C(O)C(O)C2O)O[Si](C)(C)C(C)(C)C)C=C1	4400.5	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O)C1O)C1=CC=C(O)C=C1	4378.6	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)C/C(=N\OS(=O)(=O)O)SC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	4336.5	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)C/C(=N\OS(=O)(=O)O)SC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4346.2	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)C/C(=N\OS(=O)(=O)O)SC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4342.5	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC2OC(CO)C(O)C(O)C2O)C=C1	4429.3	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	4252.2	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1C(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4270.1	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1C(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O	4305.0	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	4265.7	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=N/OS(=O)(=O)O)C(O)C(O)C1O	4360.7	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1O	4285.6	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C1O	4296.2	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4249.3	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4262.7	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4260.1	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4315.5	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1=CC=C(O)C=C1	4286.4	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1=CC=C(O)C=C1	4273.6	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1	4292.9	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=N/OS(=O)(=O)O)C(O)C(O)C1O	4395.6	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4290.4	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4274.4	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4309.7	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4301.1	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4319.4	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4326.6	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(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)C1=CC=C(O)C=C1	4313.1	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(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)C1=CC=C(O)C=C1	4304.7	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(C(C/C(=N\OS(=O)(=O)O)SC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)O[Si](C)(C)C(C)(C)C)C=C1	4404.6	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(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)C1=CC=C(O)C=C1	4345.9	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4290.7	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(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)C1=CC=C(O)C=C1	4300.0	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC=C(C(C/C(=N\OS(=O)(=O)O)SC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)O[Si](C)(C)C(C)(C)C)C=C1	4417.5	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(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)C1=CC=C(O)C=C1	4338.9	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC=C(C(C/C(=N\OS(=O)(=O)O)SC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1	4406.0	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(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)C1=CC=C(O)C=C1	4349.5	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC=C(C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC2OC(CO)C(O)C(O)C2O)O[Si](C)(C)C(C)(C)C)C=C1	4495.1	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)C/C(=N\OS(=O)(=O)O)SC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4414.2	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)C/C(=N\OS(=O)(=O)O)SC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4401.4	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	4440.4	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)C/C(=N\OS(=O)(=O)O)SC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	4410.5	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4303.7	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4457.7	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4450.5	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4287.2	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4308.2	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1C(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4312.7	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CC(O)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4320.6	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4305.2	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4359.5	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4370.5	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4418.2	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=N/OS(=O)(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4387.6	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4455.2	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 - (2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dr-5902400000-a61b1f9232e5ddd067fe	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate GC-MS (3 TMS) - 70eV, Positive	splash10-0a4i-2911025000-e72fe1ec50ad8693aee9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl 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 - (2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate 10V, Positive-QTOF	splash10-000j-0530900000-777308b77752e81f272b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate 20V, Positive-QTOF	splash10-01tc-0539100000-e83b93b0c00e06921ec9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate 40V, Positive-QTOF	splash10-0a4u-9320000000-a276bcf2a28d8b3c9930	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate 10V, Negative-QTOF	splash10-0fdo-3291100000-3173a627a6457237a8cb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate 20V, Negative-QTOF	splash10-0c00-6790000000-3ed6f2d34ad41de0450f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate 40V, Negative-QTOF	splash10-0c0u-8950000000-11861f306169dc0add77	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate 10V, Negative-QTOF	splash10-0w29-0400900000-df93d65330fb673e0a5b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate 20V, Negative-QTOF	splash10-03dl-3913000000-447c289ce78ea57a4503	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate 40V, Negative-QTOF	splash10-01b9-1910000000-318dfc788adabec222e2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate 10V, Positive-QTOF	splash10-0a4i-0000900000-72b6457929e16122a969	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate 20V, Positive-QTOF	splash10-05a9-0314900000-7940a7ac3902df5b31d4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate 40V, Positive-QTOF	splash10-0m6x-2926000000-0aa42f1bf65fbac7e7c3	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB016126

KNApSAcK ID

Not Available

Chemspider ID

35014378

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752159

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 (2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate (HMDB0037132)

MOL for HMDB0037132 ((2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate)

3D MOL for HMDB0037132 ((2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate)

3D SDF for HMDB0037132 ((2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate)

3D-SDF for HMDB0037132 ((2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate)

PDB for HMDB0037132 ((2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate)

3D PDB for HMDB0037132 ((2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate)

SMILES for HMDB0037132 ((2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate)

INCHI for HMDB0037132 ((2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate)

Structure for HMDB0037132 ((2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate)

3D Structure for HMDB0037132 ((2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra