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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:26:41 UTC

Update Date

2022-03-07 02:55:14 UTC

HMDB ID

HMDB0037205

Secondary Accession Numbers

HMDB37205

Metabolite Identification

Common Name

(2R)-2-Hydroxy-2-phenylethyl glucosinolate

Description

(2R)-2-Hydroxy-2-phenylethyl 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-phenylethyl glucosinolate has been detected, but not quantified in, brassicas. This could make (2R)-2-hydroxy-2-phenylethyl 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-phenylethyl glucosinolate.

Structure

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


  Mrv0541 02241207582D          

 28 29  0  0  0  0            999 V2000
    0.7157    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.0326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -0.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    0.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1107    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.4438    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0037205
     RDKit          3D
(2R)-2-Hydroxy-2-phenylethyl glucosinolate
 49 50  0  0  0  0  0  0  0  0999 V2000
    0.5679   -2.3337   -3.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480   -0.9237   -3.5033 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.3578   -0.4127   -4.2426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566   -0.9736   -4.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061    0.0759   -2.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318    0.2939   -1.1833 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191    0.4882    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865    0.5017    0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628    0.0509   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299   -1.2771   -0.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4003    0.0457    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    0.6619    1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9291    0.6184    2.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9422   -0.0415    1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7083   -0.6654    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4405   -0.6151   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6824    0.7942    1.2398 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3159    0.7387    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418    0.9749    1.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5241    0.5944    1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4793    1.7867    1.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4191    2.3934    2.5162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7975   -0.0977   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0371   -0.7546    0.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7612   -1.1828   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8988   -2.1474    0.6973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4180   -0.5362   -0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844   -1.4879    0.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887   -0.3663   -4.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283   -0.1690    1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798    1.5071    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981    0.7176   -1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   -1.7599    0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852    1.1900    2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1222    1.1046    2.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9340   -0.0522    1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5372   -1.1719   -0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2569   -1.1048   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3268    1.5951   -0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8353   -0.0896    2.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2504    2.4799    0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5075    1.3956    1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2281    1.7279    3.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8261    0.5599   -0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7795   -0.1898   -0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9939   -1.6805   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4441   -1.9203    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482   -0.3681   -1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458   -2.3156   -0.3643 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
 15 16  2  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 11  1  0
 27 18  1  0
  4 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 18 39  1  0
 20 40  1  0
 21 41  1  0
 21 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
M  END


  Mrv0541 02241207582D          

 28 29  0  0  0  0            999 V2000
    0.7157    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.0326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -0.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    0.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1107    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.4438    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037205

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO10S2/c17-7-10-12(19)13(20)14(21)15(25-10)27-11(16-26-28(22,23)24)6-9(18)8-4-2-1-3-5-8/h1-5,9-10,12-15,17-21H,6-7H2,(H,22,23,24)/b16-11+

> <INCHI_KEY>
GAPDDBFHNYHZIS-LFIBNONCSA-N

> <FORMULA>
C15H21NO10S2

> <MOLECULAR_WEIGHT>
439.458

> <EXACT_MASS>
439.060687277

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
40.45450691033296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.44

> <JCHEM_LOGP>
-2.8211276410616044

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.441692046624098

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.5428886822638574

> <JCHEM_PKA_STRONGEST_BASIC>
-0.38130288531285295

> <JCHEM_POLAR_SURFACE_AREA>
186.33999999999997

> <JCHEM_REFRACTIVITY>
96.10950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.63e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037205
     RDKit          3D
(2R)-2-Hydroxy-2-phenylethyl glucosinolate
 49 50  0  0  0  0  0  0  0  0999 V2000
    0.5679   -2.3337   -3.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480   -0.9237   -3.5033 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.3578   -0.4127   -4.2426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566   -0.9736   -4.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061    0.0759   -2.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318    0.2939   -1.1833 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191    0.4882    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865    0.5017    0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628    0.0509   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299   -1.2771   -0.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4003    0.0457    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    0.6619    1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9291    0.6184    2.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9422   -0.0415    1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7083   -0.6654    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4405   -0.6151   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6824    0.7942    1.2398 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3159    0.7387    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418    0.9749    1.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5241    0.5944    1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4793    1.7867    1.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4191    2.3934    2.5162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7975   -0.0977   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0371   -0.7546    0.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7612   -1.1828   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8988   -2.1474    0.6973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4180   -0.5362   -0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844   -1.4879    0.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887   -0.3663   -4.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283   -0.1690    1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798    1.5071    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981    0.7176   -1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   -1.7599    0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852    1.1900    2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1222    1.1046    2.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9340   -0.0522    1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5372   -1.1719   -0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2569   -1.1048   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3268    1.5951   -0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8353   -0.0896    2.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2504    2.4799    0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5075    1.3956    1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2281    1.7279    3.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8261    0.5599   -0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7795   -0.1898   -0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9939   -1.6805   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4441   -1.9203    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482   -0.3681   -1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458   -2.3156   -0.3643 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
 15 16  2  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 11  1  0
 27 18  1  0
  4 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 18 39  1  0
 20 40  1  0
 21 41  1  0
 21 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
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       1.336   1.155   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.668   0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.000   1.155   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.000   2.695   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       6.667   1.155   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.335   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -1.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.670  -1.925   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.670  -3.465   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.003  -1.925   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.668  -1.155   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0       1.333  -1.928   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0      -0.001  -1.158   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.333  -1.925   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.668  -1.155   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.668   0.382   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      -0.001   0.385   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0      -1.336   1.155   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.336   4.235   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.207   2.695   0.000  0.00  0.00           O+0
HETATM   21  S   UNK     0      -1.333   2.695   0.000  0.00  0.00           S+0
HETATM   22  O   UNK     0      -2.873   2.695   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.003  -3.468   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.003  -1.925   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335  -1.155   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.670  -1.928   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.670  -3.465   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.335  -4.235   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    6                                                  
CONECT    4    3                                                            
CONECT    5    6                                                            
CONECT    6    3    5    7                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11    2   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15                                                            
CONECT   17   13   18                                                       
CONECT   18   17   21                                                       
CONECT   19   21                                                            
CONECT   20   21                                                            
CONECT   21   18   19   20   22                                             
CONECT   22   21                                                            
CONECT   23   24   28                                                       
CONECT   24   15   23   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   23   27                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0037205
HETATM    1  O1  UNL     1       0.568  -2.334  -3.044  1.00  0.00           O  
HETATM    2  S1  UNL     1       0.848  -0.924  -3.503  1.00  0.00           S  
HETATM    3  O2  UNL     1      -0.358  -0.413  -4.243  1.00  0.00           O  
HETATM    4  O3  UNL     1       2.157  -0.974  -4.535  1.00  0.00           O  
HETATM    5  O4  UNL     1       1.206   0.076  -2.184  1.00  0.00           O  
HETATM    6  N1  UNL     1       0.332   0.294  -1.183  1.00  0.00           N  
HETATM    7  C1  UNL     1       0.619   0.488   0.037  1.00  0.00           C  
HETATM    8  C2  UNL     1       1.987   0.502   0.544  1.00  0.00           C  
HETATM    9  C3  UNL     1       3.063   0.051  -0.366  1.00  0.00           C  
HETATM   10  O5  UNL     1       2.830  -1.277  -0.754  1.00  0.00           O  
HETATM   11  C4  UNL     1       4.400   0.046   0.287  1.00  0.00           C  
HETATM   12  C5  UNL     1       4.641   0.662   1.486  1.00  0.00           C  
HETATM   13  C6  UNL     1       5.929   0.618   2.041  1.00  0.00           C  
HETATM   14  C7  UNL     1       6.942  -0.042   1.380  1.00  0.00           C  
HETATM   15  C8  UNL     1       6.708  -0.665   0.171  1.00  0.00           C  
HETATM   16  C9  UNL     1       5.440  -0.615  -0.362  1.00  0.00           C  
HETATM   17  S2  UNL     1      -0.682   0.794   1.240  1.00  0.00           S  
HETATM   18  C10 UNL     1      -2.316   0.739   0.444  1.00  0.00           C  
HETATM   19  O6  UNL     1      -3.242   0.975   1.397  1.00  0.00           O  
HETATM   20  C11 UNL     1      -4.524   0.594   1.188  1.00  0.00           C  
HETATM   21  C12 UNL     1      -5.479   1.787   1.269  1.00  0.00           C  
HETATM   22  O7  UNL     1      -5.419   2.393   2.516  1.00  0.00           O  
HETATM   23  C13 UNL     1      -4.798  -0.098  -0.111  1.00  0.00           C  
HETATM   24  O8  UNL     1      -6.037  -0.755   0.025  1.00  0.00           O  
HETATM   25  C14 UNL     1      -3.761  -1.183  -0.281  1.00  0.00           C  
HETATM   26  O9  UNL     1      -3.899  -2.147   0.697  1.00  0.00           O  
HETATM   27  C15 UNL     1      -2.418  -0.536  -0.314  1.00  0.00           C  
HETATM   28  O10 UNL     1      -1.484  -1.488   0.150  1.00  0.00           O  
HETATM   29  H1  UNL     1       2.889  -0.366  -4.216  1.00  0.00           H  
HETATM   30  H2  UNL     1       2.028  -0.169   1.452  1.00  0.00           H  
HETATM   31  H3  UNL     1       2.280   1.507   0.939  1.00  0.00           H  
HETATM   32  H4  UNL     1       3.198   0.718  -1.266  1.00  0.00           H  
HETATM   33  H5  UNL     1       2.603  -1.760   0.080  1.00  0.00           H  
HETATM   34  H6  UNL     1       3.885   1.190   2.047  1.00  0.00           H  
HETATM   35  H7  UNL     1       6.122   1.105   2.988  1.00  0.00           H  
HETATM   36  H8  UNL     1       7.934  -0.052   1.847  1.00  0.00           H  
HETATM   37  H9  UNL     1       7.537  -1.172  -0.311  1.00  0.00           H  
HETATM   38  H10 UNL     1       5.257  -1.105  -1.311  1.00  0.00           H  
HETATM   39  H11 UNL     1      -2.327   1.595  -0.287  1.00  0.00           H  
HETATM   40  H12 UNL     1      -4.835  -0.090   2.006  1.00  0.00           H  
HETATM   41  H13 UNL     1      -5.250   2.480   0.446  1.00  0.00           H  
HETATM   42  H14 UNL     1      -6.507   1.396   1.081  1.00  0.00           H  
HETATM   43  H15 UNL     1      -5.228   1.728   3.220  1.00  0.00           H  
HETATM   44  H16 UNL     1      -4.826   0.560  -0.980  1.00  0.00           H  
HETATM   45  H17 UNL     1      -6.779  -0.190  -0.245  1.00  0.00           H  
HETATM   46  H18 UNL     1      -3.994  -1.680  -1.264  1.00  0.00           H  
HETATM   47  H19 UNL     1      -3.444  -1.920   1.534  1.00  0.00           H  
HETATM   48  H20 UNL     1      -2.148  -0.368  -1.383  1.00  0.00           H  
HETATM   49  H21 UNL     1      -1.646  -2.316  -0.364  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   29
CONECT    5    6
CONECT    6    7    7
CONECT    7    8   17
CONECT    8    9   30   31
CONECT    9   10   11   32
CONECT   10   33
CONECT   11   12   12   16
CONECT   12   13   34
CONECT   13   14   14   35
CONECT   14   15   36
CONECT   15   16   16   37
CONECT   16   38
CONECT   17   18
CONECT   18   19   27   39
CONECT   19   20
CONECT   20   21   23   40
CONECT   21   22   41   42
CONECT   22   43
CONECT   23   24   25   44
CONECT   24   45
CONECT   25   26   27   46
CONECT   26   47
CONECT   27   28   48
CONECT   28   49
END

HMDB0037205
     RDKit          3D
(2R)-2-Hydroxy-2-phenylethyl glucosinolate
 49 50  0  0  0  0  0  0  0  0999 V2000
    0.5679   -2.3337   -3.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480   -0.9237   -3.5033 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.3578   -0.4127   -4.2426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566   -0.9736   -4.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061    0.0759   -2.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318    0.2939   -1.1833 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191    0.4882    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865    0.5017    0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628    0.0509   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299   -1.2771   -0.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4003    0.0457    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    0.6619    1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9291    0.6184    2.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9422   -0.0415    1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7083   -0.6654    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4405   -0.6151   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6824    0.7942    1.2398 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3159    0.7387    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418    0.9749    1.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5241    0.5944    1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4793    1.7867    1.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4191    2.3934    2.5162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7975   -0.0977   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0371   -0.7546    0.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7612   -1.1828   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8988   -2.1474    0.6973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4180   -0.5362   -0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844   -1.4879    0.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887   -0.3663   -4.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283   -0.1690    1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798    1.5071    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981    0.7176   -1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   -1.7599    0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852    1.1900    2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1222    1.1046    2.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9340   -0.0522    1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5372   -1.1719   -0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2569   -1.1048   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3268    1.5951   -0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8353   -0.0896    2.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2504    2.4799    0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5075    1.3956    1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2281    1.7279    3.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8261    0.5599   -0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7795   -0.1898   -0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9939   -1.6805   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4441   -1.9203    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482   -0.3681   -1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458   -2.3156   -0.3643 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
 15 16  2  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 11  1  0
 27 18  1  0
  4 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 18 39  1  0
 20 40  1  0
 21 41  1  0
 21 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
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

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

Chemical Formula

C₁₅H₂₁NO₁₀S₂

Average Molecular Weight

439.458

Monoisotopic Molecular Weight

439.060687277

IUPAC Name

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

Traditional Name

[(E)-(3-hydroxy-3-phenyl-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=CC=C2)=N\OS(O)(=O)=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C15H21NO10S2/c17-7-10-12(19)13(20)14(21)15(25-10)27-11(16-26-28(22,23)24)6-9(18)8-4-2-1-3-5-8/h1-5,9-10,12-15,17-21H,6-7H2,(H,22,23,24)/b16-11+

InChI Key

GAPDDBFHNYHZIS-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
Monocyclic benzene moiety
Oxane
Benzenoid
Monothioacetal
Organic sulfuric acid or derivatives
Secondary alcohol
Organoheterocyclic compound
Polyol
Oxacycle
Sulfenyl compound
Aromatic alcohol
Alcohol
Primary alcohol
Organosulfur compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037205)
Cytoplasm (HMDB: HMDB0037205)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037205)

Source

Exogenous

Food

Food (HMDB: HMDB0037205)

Vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Endogenous

Plant

Plant (HMDB: HMDB0037205)

Not Available

Nutrient (HMDB: HMDB0037205)

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	6.63 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-2.8	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-3.5	ChemAxon
pKa (Strongest Basic)	-0.38	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	8	ChemAxon
Refractivity	96.11 m³·mol⁻¹	ChemAxon
Polarizability	40.45 Å³	ChemAxon
Number of Rings	2	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]+	188.774	30932474
DeepCCS	[M-H]-	186.255	30932474
DeepCCS	[M-2H]-	220.707	30932474
DeepCCS	[M+Na]+	196.745	30932474
AllCCS	[M+H]+	195.5	32859911
AllCCS	[M+H-H2O]+	193.3	32859911
AllCCS	[M+NH4]+	197.6	32859911
AllCCS	[M+Na]+	198.2	32859911
AllCCS	[M-H]-	187.8	32859911
AllCCS	[M+Na-2H]-	188.3	32859911
AllCCS	[M+HCOO]-	188.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2R)-2-Hydroxy-2-phenylethyl glucosinolate	OCC1OC(S\C(CC(O)C2=CC=CC=C2)=N\OS(O)(=O)=O)C(O)C(O)C1O	5616.2	Standard polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate	OCC1OC(S\C(CC(O)C2=CC=CC=C2)=N\OS(O)(=O)=O)C(O)C(O)C1O	2647.4	Standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate	OCC1OC(S\C(CC(O)C2=CC=CC=C2)=N\OS(O)(=O)=O)C(O)C(O)C1O	3778.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,1TMS,isomer #1	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O)C(O)C(O)C1O	3602.7	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl 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=CC=C1	3631.7	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,1TMS,isomer #3	C[Si](C)(C)OC1C(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O)OC(CO)C(O)C1O	3570.5	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,1TMS,isomer #4	C[Si](C)(C)OC1C(O)C(CO)OC(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O)C1O	3552.1	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,1TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O)C(O)C1O	3559.4	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,1TMS,isomer #6	C[Si](C)(C)OS(=O)(=O)O/N=C(\CC(O)C1=CC=CC=C1)SC1OC(CO)C(O)C(O)C1O	3608.2	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,2TMS,isomer #1	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=CC=C2)=N/OS(=O)(=O)O)C(O)C(O)C1O	3524.7	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,2TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C1O	3441.9	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,2TMS,isomer #11	C[Si](C)(C)OC1C(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O)OC(CO)C(O)C1O[Si](C)(C)C	3464.7	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,2TMS,isomer #12	C[Si](C)(C)OC1C(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)OC(CO)C(O)C1O	3448.6	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,2TMS,isomer #13	C[Si](C)(C)OC1C(CO)OC(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O)C(O)C1O[Si](C)(C)C	3468.1	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,2TMS,isomer #14	C[Si](C)(C)OC1C(O)C(CO)OC(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C1O	3425.4	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,2TMS,isomer #15	C[Si](C)(C)OC1C(CO)OC(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C1O	3437.9	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,2TMS,isomer #2	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C1O	3469.4	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,2TMS,isomer #3	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C1O	3465.0	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,2TMS,isomer #4	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O)C(O)C(O)C1O[Si](C)(C)C	3478.6	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,2TMS,isomer #5	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C1O	3476.4	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,2TMS,isomer #6	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=CC=C1	3495.3	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,2TMS,isomer #7	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=CC=C1	3481.6	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,2TMS,isomer #8	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=CC=C1	3507.6	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,2TMS,isomer #9	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=CC=C1	3508.8	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,3TMS,isomer #1	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=CC=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C1O	3421.3	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,3TMS,isomer #10	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3366.7	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,3TMS,isomer #11	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=CC=C1	3418.6	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,3TMS,isomer #12	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=CC=C1	3412.9	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,3TMS,isomer #13	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=CC=C1	3384.0	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,3TMS,isomer #14	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=CC=C1	3423.3	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,3TMS,isomer #15	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=CC=C1	3364.5	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,3TMS,isomer #16	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=CC=C1	3390.9	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,3TMS,isomer #17	C[Si](C)(C)OC1C(CO)OC(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3406.8	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,3TMS,isomer #18	C[Si](C)(C)OC1C(CO)OC(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3362.4	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,3TMS,isomer #19	C[Si](C)(C)OC1C(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C	3360.4	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,3TMS,isomer #2	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=CC=C2)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C1O	3415.8	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,3TMS,isomer #20	C[Si](C)(C)OC1C(CO)OC(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3364.4	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,3TMS,isomer #3	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=CC=C2)=N/OS(=O)(=O)O)C(O)C(O)C1O[Si](C)(C)C	3420.2	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,3TMS,isomer #4	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C1O	3400.2	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,3TMS,isomer #5	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3406.0	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,3TMS,isomer #6	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3390.5	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,3TMS,isomer #7	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3367.3	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,3TMS,isomer #8	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3412.3	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,3TMS,isomer #9	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3369.7	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,4TMS,isomer #1	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=CC=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3366.1	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,4TMS,isomer #10	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3335.3	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,4TMS,isomer #11	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=CC=C1	3349.3	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,4TMS,isomer #12	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=CC=C1	3295.9	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,4TMS,isomer #13	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=CC=C1	3310.9	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,4TMS,isomer #14	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=CC=C1	3295.9	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,4TMS,isomer #15	C[Si](C)(C)OC1C(CO)OC(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3303.4	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,4TMS,isomer #2	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=CC=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3353.3	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,4TMS,isomer #3	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3327.0	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,4TMS,isomer #4	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=CC=C2)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3363.7	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,4TMS,isomer #5	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3330.3	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,4TMS,isomer #6	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3324.9	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,4TMS,isomer #7	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3362.7	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,4TMS,isomer #8	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3335.5	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,4TMS,isomer #9	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3321.7	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,5TMS,isomer #1	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=CC=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3323.0	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,5TMS,isomer #2	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3276.4	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,5TMS,isomer #3	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3269.4	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,5TMS,isomer #4	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3274.8	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,5TMS,isomer #5	C[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=CC=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	3295.2	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,5TMS,isomer #6	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=CC=C1	3254.5	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,6TMS,isomer #1	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=CC=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	3247.9	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,6TMS,isomer #1	C[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C)C2=CC=CC=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	3669.2	Standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O)C(O)C(O)C1O	3811.4	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl 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=CC=C1	3848.1	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O)OC(CO)C(O)C1O	3807.6	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O)C1O	3795.8	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O)C(O)C1O	3794.0	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OS(=O)(=O)O/N=C(\CC(O)C1=CC=CC=C1)SC1OC(CO)C(O)C(O)C1O	3824.4	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C(C)(C)C)C2=CC=CC=C2)=N/OS(=O)(=O)O)C(O)C(O)C1O	3892.5	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	3856.7	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3863.3	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O	3875.2	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	3874.1	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1O	3849.1	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C1O	3868.0	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3842.3	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3849.6	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3846.4	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3868.1	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,2TBDMS,isomer #6	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=CC=C1	3892.9	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,2TBDMS,isomer #7	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=CC=C1	3882.6	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,2TBDMS,isomer #8	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=CC=C1	3899.7	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,2TBDMS,isomer #9	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=CC=C1	3935.0	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C(C)(C)C)C2=CC=CC=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3928.1	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=CC=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	3933.3	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,3TBDMS,isomer #11	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=CC=C1	3959.6	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,3TBDMS,isomer #12	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=CC=C1	3946.1	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,3TBDMS,isomer #13	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=CC=C1	3967.0	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,3TBDMS,isomer #14	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=CC=C1	3943.1	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,3TBDMS,isomer #15	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=CC=C1	3963.5	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,3TBDMS,isomer #16	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=CC=C1	3962.2	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3930.4	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3919.8	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(S/C(CC(O)C2=CC=CC=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	3918.7	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C(C)(C)C)C2=CC=CC=C2)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3945.9	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3940.5	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C(C)(C)C)C2=CC=CC=C2)=N/OS(=O)(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3938.8	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C(C)(C)C)C2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3968.3	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=CC=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	3921.8	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=CC=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	3910.2	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=CC=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	3916.1	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=CC=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	3940.2	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=CC=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	3941.6	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C(C)(C)C)C2=CC=CC=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	4051.5	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=CC=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[Si](C)(C)C(C)(C)C	4065.9	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,4TBDMS,isomer #11	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[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	4063.1	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,4TBDMS,isomer #12	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[Si](C)(C)C(C)(C)C)C1O)C1=CC=CC=C1	4076.2	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,4TBDMS,isomer #13	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[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	4057.1	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,4TBDMS,isomer #14	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[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	4047.6	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)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	4040.2	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C(C)(C)C)C2=CC=CC=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	4039.9	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C(C)(C)C)C2=CC=CC=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	4040.4	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C(C)(C)C)C2=CC=CC=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	4071.0	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C(C)(C)C)C2=CC=CC=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	4081.8	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O[Si](C)(C)C(C)(C)C)C2=CC=CC=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	4059.0	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=CC=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[Si](C)(C)C(C)(C)C	4027.3	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=CC=C2)=N/OS(=O)(=O)O[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	4041.2	Semi standard non polar	33892256
(2R)-2-Hydroxy-2-phenylethyl glucosinolate,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC(O)C2=CC=CC=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[Si](C)(C)C(C)(C)C	4030.1	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-phenylethyl glucosinolate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-4901300000-fc14fc30288077fc2ee7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-2-Hydroxy-2-phenylethyl glucosinolate GC-MS (3 TMS) - 70eV, Positive	splash10-004l-2920024000-706814132504ea75714c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-2-Hydroxy-2-phenylethyl 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-phenylethyl glucosinolate 10V, Positive-QTOF	splash10-00dm-0540900000-8a6640d11fb776a74c9a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-2-Hydroxy-2-phenylethyl glucosinolate 20V, Positive-QTOF	splash10-0a6r-0539000000-eed55bb83c345829745a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-2-Hydroxy-2-phenylethyl glucosinolate 40V, Positive-QTOF	splash10-0abc-9330000000-36e7995c9133ff312542	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-2-Hydroxy-2-phenylethyl glucosinolate 10V, Negative-QTOF	splash10-0570-3291100000-a0b1433ec5d7457309b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-2-Hydroxy-2-phenylethyl glucosinolate 20V, Negative-QTOF	splash10-0706-6890000000-8e12ccd7b950554c4e2b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-2-Hydroxy-2-phenylethyl glucosinolate 40V, Negative-QTOF	splash10-01vo-8950000000-ca6259d7a874ad4baae1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-2-Hydroxy-2-phenylethyl glucosinolate 10V, Positive-QTOF	splash10-0006-0000900000-161900bbee438f9884d0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-2-Hydroxy-2-phenylethyl glucosinolate 20V, Positive-QTOF	splash10-006x-0214900000-44bef02aa9161039b1c7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-2-Hydroxy-2-phenylethyl glucosinolate 40V, Positive-QTOF	splash10-0adi-2936000000-b399bb170525e3cebe7d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-2-Hydroxy-2-phenylethyl glucosinolate 10V, Negative-QTOF	splash10-000i-0300900000-fa5f2c122584a6e90f40	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-2-Hydroxy-2-phenylethyl glucosinolate 20V, Negative-QTOF	splash10-03di-2925200000-5a59f6eff19348bf5689	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-2-Hydroxy-2-phenylethyl glucosinolate 40V, Negative-QTOF	splash10-1000-0910000000-b7971bf0a2c8b4b15b0a	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹H 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

FDB016210

KNApSAcK ID

Not Available

Chemspider ID

35014388

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12897776

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-phenylethyl glucosinolate (HMDB0037205)

MOL for HMDB0037205 ((2R)-2-Hydroxy-2-phenylethyl glucosinolate)

3D MOL for HMDB0037205 ((2R)-2-Hydroxy-2-phenylethyl glucosinolate)

3D SDF for HMDB0037205 ((2R)-2-Hydroxy-2-phenylethyl glucosinolate)

3D-SDF for HMDB0037205 ((2R)-2-Hydroxy-2-phenylethyl glucosinolate)

PDB for HMDB0037205 ((2R)-2-Hydroxy-2-phenylethyl glucosinolate)

3D PDB for HMDB0037205 ((2R)-2-Hydroxy-2-phenylethyl glucosinolate)

SMILES for HMDB0037205 ((2R)-2-Hydroxy-2-phenylethyl glucosinolate)

INCHI for HMDB0037205 ((2R)-2-Hydroxy-2-phenylethyl glucosinolate)

Structure for HMDB0037205 ((2R)-2-Hydroxy-2-phenylethyl glucosinolate)

3D Structure for HMDB0037205 ((2R)-2-Hydroxy-2-phenylethyl glucosinolate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra