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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:43:06 UTC

Update Date

2022-03-07 02:55:45 UTC

HMDB ID

HMDB0038403

Secondary Accession Numbers

HMDB38403

Metabolite Identification

Common Name

Glucoerucin

Description

Glucoerucin belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Outside of the human body, glucoerucin has been detected, but not quantified in, several different foods, such as cabbages and Brassicas. This could make glucoerucin a potential biomarker for the consumption of these foods. Glucoerucin is isolated from the seeds of salad rocket (Eruca sativa) and Brussels sprouts (Brassica oleracea var. gemmifera).

Structure

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

HMDB0038403
     RDKit          3D
Glucoerucin
 48 48  0  0  0  0  0  0  0  0999 V2000
    3.7485   -3.4470   -1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937   -2.0346   -1.9565 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4336   -0.6549   -2.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949   -0.1835   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088    0.9846   -0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394    1.3800    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861    2.4869    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917    3.7315    0.6123 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1341    4.7028    0.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756    5.5877    2.1515 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.3124    5.1213    2.8854 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1240    5.4153    3.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    7.2178    1.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551    2.1937    0.5093 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375    0.4574    0.5245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1129   -0.2491   -0.6093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -1.6014   -0.4118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6756   -2.4354   -1.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8925   -3.7842   -1.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418   -1.8717   -0.2213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0557   -3.2001   -0.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0858   -1.2304    1.1112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3157   -1.5806    1.5921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234    0.2651    0.8795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2131    1.0072    2.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871   -3.3802   -0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915   -4.3714   -1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800   -3.4451   -1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5509   -1.0081   -2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9523    0.1329   -2.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8298    0.1687   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555   -0.9825   -0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764    1.8587   -1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621    0.7156   -1.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5678    1.6062    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    0.4577    0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9378    7.5941    2.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8812   -0.0588    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583   -1.8628    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991   -2.2488   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201   -2.2886   -2.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4222   -4.3622   -1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2578   -1.2642   -1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9458   -3.2705   -0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2419   -1.5190    1.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1740   -1.9666    2.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5463    0.5243    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708    0.6927    2.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
 13 37  1  0
 15 38  1  1
 17 39  1  1
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  6
 21 44  1  0
 22 45  1  1
 23 46  1  0
 24 47  1  6
 25 48  1  0
M  END


  Mrv1652307082000112D          

 25 25  0  0  1  0            999 V2000
    8.3197   -8.6941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6000   -9.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0287   -9.1156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3311   -7.7988    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5896   -9.9224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0184   -9.9406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7484   -8.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988  -10.3440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8699  -10.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7275  -10.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2884  -11.1688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6301   -7.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6301   -6.5453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9150   -7.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8702  -11.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1980   -7.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -7.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668   -7.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0511   -7.7886    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309   -7.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7755   -6.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0614   -6.5462    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6481   -7.2603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4727   -7.2603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3432   -6.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  6 10  1  1  0  0  0
  8 11  1  6  0  0  0
  6  8  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038403

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1

> <INCHI_KEY>
GKUMMDFLKGFCKH-AHMUMSBHSA-N

> <FORMULA>
C12H23NO9S3

> <MOLECULAR_WEIGHT>
421.49

> <EXACT_MASS>
421.053494847

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
40.12079358402588

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(Z)-[5-(methylsulfanyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene]amino]oxy}sulfonic acid

> <ALOGPS_LOGP>
-1.28

> <JCHEM_LOGP>
-2.190347807717175

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.44767576429426

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.544322143918647

> <JCHEM_PKA_STRONGEST_BASIC>
-0.21811535657922254

> <JCHEM_POLAR_SURFACE_AREA>
166.10999999999999

> <JCHEM_REFRACTIVITY>
91.86229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(Z)-[5-(methylsulfanyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene]amino]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038403
     RDKit          3D
Glucoerucin
 48 48  0  0  0  0  0  0  0  0999 V2000
    3.7485   -3.4470   -1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937   -2.0346   -1.9565 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4336   -0.6549   -2.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949   -0.1835   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088    0.9846   -0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394    1.3800    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861    2.4869    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917    3.7315    0.6123 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1341    4.7028    0.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756    5.5877    2.1515 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.3124    5.1213    2.8854 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1240    5.4153    3.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    7.2178    1.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551    2.1937    0.5093 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375    0.4574    0.5245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1129   -0.2491   -0.6093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -1.6014   -0.4118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6756   -2.4354   -1.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8925   -3.7842   -1.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418   -1.8717   -0.2213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0557   -3.2001   -0.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0858   -1.2304    1.1112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3157   -1.5806    1.5921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234    0.2651    0.8795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2131    1.0072    2.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871   -3.3802   -0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915   -4.3714   -1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800   -3.4451   -1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5509   -1.0081   -2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9523    0.1329   -2.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8298    0.1687   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555   -0.9825   -0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764    1.8587   -1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621    0.7156   -1.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5678    1.6062    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    0.4577    0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9378    7.5941    2.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8812   -0.0588    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583   -1.8628    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991   -2.2488   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201   -2.2886   -2.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4222   -4.3622   -1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2578   -1.2642   -1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9458   -3.2705   -0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2419   -1.5190    1.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1740   -1.9666    2.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5463    0.5243    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708    0.6927    2.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
 13 37  1  0
 15 38  1  1
 17 39  1  1
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  6
 21 44  1  0
 22 45  1  1
 23 46  1  0
 24 47  1  6
 25 48  1  0
M  END

HEADER    PROTEIN                                 08-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-JUL-20         0                                  
HETATM    1  C   UNK     0      15.530 -16.229   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      14.187 -16.982   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      16.854 -17.016   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      15.551 -14.558   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0      14.167 -18.522   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.834 -18.556   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      18.197 -16.263   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      15.491 -19.309   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.824 -19.275   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      18.158 -19.343   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      15.472 -20.849   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.243 -13.748   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      14.243 -12.218   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      12.908 -14.518   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.824 -20.822   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      11.570 -13.759   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.234 -14.539   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.898 -13.778   0.000  0.00  0.00           C+0
HETATM   19  S   UNK     0       7.562 -14.539   0.000  0.00  0.00           S+0
HETATM   20  C   UNK     0       6.218 -13.758   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      18.248 -11.448   0.000  0.00  0.00           O+0
HETATM   22  S   UNK     0      16.915 -12.220   0.000  0.00  0.00           S+0
HETATM   23  O   UNK     0      16.143 -13.553   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      17.682 -13.553   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      15.574 -11.444   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    6    7                                                  
CONECT    4    1   12                                                       
CONECT    5    2    8    9                                                  
CONECT    6    3   10    8                                                  
CONECT    7    3                                                            
CONECT    8    5   11    6                                                  
CONECT    9    5   15                                                       
CONECT   10    6                                                            
CONECT   11    8                                                            
CONECT   12    4   13   14                                                  
CONECT   13   12   25                                                       
CONECT   14   12   16                                                       
CONECT   15    9                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   13                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0038403
HETATM    1  C1  UNL     1       3.749  -3.447  -1.231  1.00  0.00           C  
HETATM    2  S1  UNL     1       4.594  -2.035  -1.956  1.00  0.00           S  
HETATM    3  C2  UNL     1       3.434  -0.655  -2.208  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.995  -0.184  -0.843  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.009   0.985  -0.981  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.639   1.380   0.415  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.686   2.487   0.515  1.00  0.00           C  
HETATM    8  N1  UNL     1       1.092   3.731   0.612  1.00  0.00           N  
HETATM    9  O1  UNL     1       0.134   4.703   0.702  1.00  0.00           O  
HETATM   10  S2  UNL     1      -0.076   5.588   2.152  1.00  0.00           S  
HETATM   11  O2  UNL     1      -1.312   5.121   2.885  1.00  0.00           O  
HETATM   12  O3  UNL     1       1.124   5.415   3.041  1.00  0.00           O  
HETATM   13  O4  UNL     1      -0.220   7.218   1.798  1.00  0.00           O  
HETATM   14  S3  UNL     1      -1.055   2.194   0.509  1.00  0.00           S  
HETATM   15  C7  UNL     1      -1.438   0.457   0.525  1.00  0.00           C  
HETATM   16  O5  UNL     1      -1.113  -0.249  -0.609  1.00  0.00           O  
HETATM   17  C8  UNL     1      -1.246  -1.601  -0.412  1.00  0.00           C  
HETATM   18  C9  UNL     1      -0.676  -2.435  -1.524  1.00  0.00           C  
HETATM   19  O6  UNL     1      -0.892  -3.784  -1.168  1.00  0.00           O  
HETATM   20  C10 UNL     1      -2.742  -1.872  -0.221  1.00  0.00           C  
HETATM   21  O7  UNL     1      -3.056  -3.200  -0.288  1.00  0.00           O  
HETATM   22  C11 UNL     1      -3.086  -1.230   1.111  1.00  0.00           C  
HETATM   23  O8  UNL     1      -4.316  -1.581   1.592  1.00  0.00           O  
HETATM   24  C12 UNL     1      -2.923   0.265   0.880  1.00  0.00           C  
HETATM   25  O9  UNL     1      -3.213   1.007   2.008  1.00  0.00           O  
HETATM   26  H1  UNL     1       3.787  -3.380  -0.124  1.00  0.00           H  
HETATM   27  H2  UNL     1       4.192  -4.371  -1.641  1.00  0.00           H  
HETATM   28  H3  UNL     1       2.680  -3.445  -1.585  1.00  0.00           H  
HETATM   29  H4  UNL     1       2.551  -1.008  -2.775  1.00  0.00           H  
HETATM   30  H5  UNL     1       3.952   0.133  -2.778  1.00  0.00           H  
HETATM   31  H6  UNL     1       3.830   0.169  -0.233  1.00  0.00           H  
HETATM   32  H7  UNL     1       2.456  -0.983  -0.329  1.00  0.00           H  
HETATM   33  H8  UNL     1       2.576   1.859  -1.427  1.00  0.00           H  
HETATM   34  H9  UNL     1       1.162   0.716  -1.614  1.00  0.00           H  
HETATM   35  H10 UNL     1       2.568   1.606   0.988  1.00  0.00           H  
HETATM   36  H11 UNL     1       1.212   0.458   0.906  1.00  0.00           H  
HETATM   37  H12 UNL     1      -0.938   7.594   2.366  1.00  0.00           H  
HETATM   38  H13 UNL     1      -0.881  -0.059   1.369  1.00  0.00           H  
HETATM   39  H14 UNL     1      -0.758  -1.863   0.539  1.00  0.00           H  
HETATM   40  H15 UNL     1       0.399  -2.249  -1.583  1.00  0.00           H  
HETATM   41  H16 UNL     1      -1.220  -2.289  -2.473  1.00  0.00           H  
HETATM   42  H17 UNL     1      -0.422  -4.362  -1.831  1.00  0.00           H  
HETATM   43  H18 UNL     1      -3.258  -1.264  -1.011  1.00  0.00           H  
HETATM   44  H19 UNL     1      -3.946  -3.271  -0.761  1.00  0.00           H  
HETATM   45  H20 UNL     1      -2.242  -1.519   1.798  1.00  0.00           H  
HETATM   46  H21 UNL     1      -4.174  -1.967   2.511  1.00  0.00           H  
HETATM   47  H22 UNL     1      -3.546   0.524   0.007  1.00  0.00           H  
HETATM   48  H23 UNL     1      -4.071   0.693   2.379  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8    8   14
CONECT    8    9
CONECT    9   10
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   37
CONECT   14   15
CONECT   15   16   24   38
CONECT   16   17
CONECT   17   18   20   39
CONECT   18   19   40   41
CONECT   19   42
CONECT   20   21   22   43
CONECT   21   44
CONECT   22   23   24   45
CONECT   23   46
CONECT   24   25   47
CONECT   25   48
END

HMDB0038403
     RDKit          3D
Glucoerucin
 48 48  0  0  0  0  0  0  0  0999 V2000
    3.7485   -3.4470   -1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937   -2.0346   -1.9565 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4336   -0.6549   -2.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949   -0.1835   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088    0.9846   -0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394    1.3800    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861    2.4869    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917    3.7315    0.6123 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1341    4.7028    0.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756    5.5877    2.1515 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.3124    5.1213    2.8854 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1240    5.4153    3.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    7.2178    1.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551    2.1937    0.5093 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375    0.4574    0.5245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1129   -0.2491   -0.6093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -1.6014   -0.4118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6756   -2.4354   -1.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8925   -3.7842   -1.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418   -1.8717   -0.2213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0557   -3.2001   -0.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0858   -1.2304    1.1112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3157   -1.5806    1.5921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234    0.2651    0.8795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2131    1.0072    2.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871   -3.3802   -0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915   -4.3714   -1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800   -3.4451   -1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5509   -1.0081   -2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9523    0.1329   -2.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8298    0.1687   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555   -0.9825   -0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764    1.8587   -1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621    0.7156   -1.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5678    1.6062    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    0.4577    0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9378    7.5941    2.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8812   -0.0588    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583   -1.8628    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991   -2.2488   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201   -2.2886   -2.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4222   -4.3622   -1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2578   -1.2642   -1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9458   -3.2705   -0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2419   -1.5190    1.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1740   -1.9666    2.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5463    0.5243    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708    0.6927    2.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
 13 37  1  0
 15 38  1  1
 17 39  1  1
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  6
 21 44  1  0
 22 45  1  1
 23 46  1  0
 24 47  1  6
 25 48  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Methylthiobutyl glucosinolate	ChEBI
4-Methylthiobutyl glucosinolic acid	Generator
4-(Methylsulfanyl) butyl glucosinolate	HMDB
4-(Methylsulfanyl)butyl-glucosinolate	HMDB
Glucoerusin	HMDB
Glucoerucin	HMDB

Chemical Formula

C₁₂H₂₃NO₉S₃

Average Molecular Weight

421.49

Monoisotopic Molecular Weight

421.053494847

IUPAC Name

{[(Z)-[5-(methylsulfanyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene]amino]oxy}sulfonic acid

Traditional Name

[(Z)-[5-(methylsulfanyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene]amino]oxysulfonic acid

CAS Registry Number

21973-56-8

SMILES

CSCCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\OS(O)(=O)=O

InChI Identifier

InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1

InChI Key

GKUMMDFLKGFCKH-AHMUMSBHSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Alkylglucosinolates

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038403)
Cytoplasm (HMDB: HMDB0038403)

Cytoplasm (HMDB: HMDB0038403)
Extracellular (HMDB: HMDB0038403)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038403)

Source

Exogenous

Food

Food (HMDB: HMDB0038403)

Vegetable

Cabbage

Root vegetable

Radish (FooDB: FOOD00153)
Swede (FooDB: FOOD00028)

Leaf vegetable

Rocket salad (ssp.) (FooDB: FOOD00077)
Rocket salad (FooDB: FOOD00244)

Brassica

Brassicas (FooDB: FOOD00857)

Herb and spice

Spice

Horseradish (FooDB: FOOD00018)
White mustard (FooDB: FOOD00413)

Herb

Turnip (FooDB: FOOD00036)

Endogenous

Plant

Plant (HMDB: HMDB0038403)

Not Available

Nutrient (HMDB: HMDB0038403)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	153 - 154 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	492000 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.06 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-2.2	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-3.5	ChemAxon
pKa (Strongest Basic)	-0.22	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	166.11 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	91.86 m³·mol⁻¹	ChemAxon
Polarizability	40.12 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	194.784	30932474
DeepCCS	[M-H]-	192.388	30932474
DeepCCS	[M-2H]-	225.289	30932474
DeepCCS	[M+Na]+	200.697	30932474
AllCCS	[M+H]+	189.5	32859911
AllCCS	[M+H-H2O]+	187.4	32859911
AllCCS	[M+NH4]+	191.4	32859911
AllCCS	[M+Na]+	191.9	32859911
AllCCS	[M-H]-	182.4	32859911
AllCCS	[M+Na-2H]-	183.1	32859911
AllCCS	[M+HCOO]-	184.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glucoerucin	CSCCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\OS(O)(=O)=O	5111.0	Standard polar	33892256
Glucoerucin	CSCCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\OS(O)(=O)=O	2837.3	Standard non polar	33892256
Glucoerucin	CSCCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\OS(O)(=O)=O	3381.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glucoerucin,1TMS,isomer #1	CSCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3133.7	Semi standard non polar	33892256
Glucoerucin,1TMS,isomer #2	CSCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3126.8	Semi standard non polar	33892256
Glucoerucin,1TMS,isomer #3	CSCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3141.5	Semi standard non polar	33892256
Glucoerucin,1TMS,isomer #4	CSCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3147.1	Semi standard non polar	33892256
Glucoerucin,1TMS,isomer #5	CSCCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	3166.6	Semi standard non polar	33892256
Glucoerucin,2TMS,isomer #1	CSCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3051.6	Semi standard non polar	33892256
Glucoerucin,2TMS,isomer #10	CSCCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3102.4	Semi standard non polar	33892256
Glucoerucin,2TMS,isomer #2	CSCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3067.1	Semi standard non polar	33892256
Glucoerucin,2TMS,isomer #3	CSCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3062.2	Semi standard non polar	33892256
Glucoerucin,2TMS,isomer #4	CSCCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3080.0	Semi standard non polar	33892256
Glucoerucin,2TMS,isomer #5	CSCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3076.5	Semi standard non polar	33892256
Glucoerucin,2TMS,isomer #6	CSCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3078.4	Semi standard non polar	33892256
Glucoerucin,2TMS,isomer #7	CSCCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3076.0	Semi standard non polar	33892256
Glucoerucin,2TMS,isomer #8	CSCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3095.9	Semi standard non polar	33892256
Glucoerucin,2TMS,isomer #9	CSCCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3089.0	Semi standard non polar	33892256
Glucoerucin,3TMS,isomer #1	CSCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3039.9	Semi standard non polar	33892256
Glucoerucin,3TMS,isomer #10	CSCCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3079.0	Semi standard non polar	33892256
Glucoerucin,3TMS,isomer #2	CSCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3038.1	Semi standard non polar	33892256
Glucoerucin,3TMS,isomer #3	CSCCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3022.4	Semi standard non polar	33892256
Glucoerucin,3TMS,isomer #4	CSCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3046.9	Semi standard non polar	33892256
Glucoerucin,3TMS,isomer #5	CSCCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3049.6	Semi standard non polar	33892256
Glucoerucin,3TMS,isomer #6	CSCCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3035.9	Semi standard non polar	33892256
Glucoerucin,3TMS,isomer #7	CSCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3063.9	Semi standard non polar	33892256
Glucoerucin,3TMS,isomer #8	CSCCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3058.4	Semi standard non polar	33892256
Glucoerucin,3TMS,isomer #9	CSCCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3066.8	Semi standard non polar	33892256
Glucoerucin,4TMS,isomer #1	CSCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3022.9	Semi standard non polar	33892256
Glucoerucin,4TMS,isomer #2	CSCCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3039.6	Semi standard non polar	33892256
Glucoerucin,4TMS,isomer #3	CSCCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3032.5	Semi standard non polar	33892256
Glucoerucin,4TMS,isomer #4	CSCCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3046.0	Semi standard non polar	33892256
Glucoerucin,4TMS,isomer #5	CSCCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3053.4	Semi standard non polar	33892256
Glucoerucin,5TMS,isomer #1	CSCCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3027.9	Semi standard non polar	33892256
Glucoerucin,5TMS,isomer #1	CSCCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3656.2	Standard non polar	33892256
Glucoerucin,1TBDMS,isomer #1	CSCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3379.8	Semi standard non polar	33892256
Glucoerucin,1TBDMS,isomer #2	CSCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3367.7	Semi standard non polar	33892256
Glucoerucin,1TBDMS,isomer #3	CSCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3379.3	Semi standard non polar	33892256
Glucoerucin,1TBDMS,isomer #4	CSCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3383.6	Semi standard non polar	33892256
Glucoerucin,1TBDMS,isomer #5	CSCCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	3414.4	Semi standard non polar	33892256
Glucoerucin,2TBDMS,isomer #1	CSCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3522.3	Semi standard non polar	33892256
Glucoerucin,2TBDMS,isomer #10	CSCCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3566.5	Semi standard non polar	33892256
Glucoerucin,2TBDMS,isomer #2	CSCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3535.5	Semi standard non polar	33892256
Glucoerucin,2TBDMS,isomer #3	CSCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3539.5	Semi standard non polar	33892256
Glucoerucin,2TBDMS,isomer #4	CSCCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3571.1	Semi standard non polar	33892256
Glucoerucin,2TBDMS,isomer #5	CSCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3511.6	Semi standard non polar	33892256
Glucoerucin,2TBDMS,isomer #6	CSCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3521.4	Semi standard non polar	33892256
Glucoerucin,2TBDMS,isomer #7	CSCCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3537.4	Semi standard non polar	33892256
Glucoerucin,2TBDMS,isomer #8	CSCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3533.8	Semi standard non polar	33892256
Glucoerucin,2TBDMS,isomer #9	CSCCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3548.4	Semi standard non polar	33892256
Glucoerucin,3TBDMS,isomer #1	CSCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3657.7	Semi standard non polar	33892256
Glucoerucin,3TBDMS,isomer #10	CSCCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3674.8	Semi standard non polar	33892256
Glucoerucin,3TBDMS,isomer #2	CSCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3652.0	Semi standard non polar	33892256
Glucoerucin,3TBDMS,isomer #3	CSCCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3677.6	Semi standard non polar	33892256
Glucoerucin,3TBDMS,isomer #4	CSCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3670.5	Semi standard non polar	33892256
Glucoerucin,3TBDMS,isomer #5	CSCCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3690.0	Semi standard non polar	33892256
Glucoerucin,3TBDMS,isomer #6	CSCCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3705.3	Semi standard non polar	33892256
Glucoerucin,3TBDMS,isomer #7	CSCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3641.3	Semi standard non polar	33892256
Glucoerucin,3TBDMS,isomer #8	CSCCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3643.6	Semi standard non polar	33892256
Glucoerucin,3TBDMS,isomer #9	CSCCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3662.8	Semi standard non polar	33892256
Glucoerucin,4TBDMS,isomer #1	CSCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3796.1	Semi standard non polar	33892256
Glucoerucin,4TBDMS,isomer #2	CSCCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3827.1	Semi standard non polar	33892256
Glucoerucin,4TBDMS,isomer #3	CSCCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3825.1	Semi standard non polar	33892256
Glucoerucin,4TBDMS,isomer #4	CSCCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3840.9	Semi standard non polar	33892256
Glucoerucin,4TBDMS,isomer #5	CSCCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3814.2	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 - Glucoerucin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoerucin 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 - Glucoerucin 10V, Negative-QTOF	splash10-00di-0010900000-1b8ba061fa280265c1c9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoerucin 20V, Negative-QTOF	splash10-0ab9-7393600000-a14da0eb50403d4dcef8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoerucin 40V, Negative-QTOF	splash10-03di-6920000000-0f7665013277febe8fb1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoerucin 10V, Positive-QTOF	splash10-00di-0010900000-5ddb27935fa2bb76f6be	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoerucin 20V, Positive-QTOF	splash10-00di-0519700000-dd337e43f3748e602ef2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoerucin 40V, Positive-QTOF	splash10-0nmi-6955000000-e5f3afaae29b028a4f0b	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

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

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6537200

PDB ID

Not Available

ChEBI ID

79325

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1868011

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 Glucoerucin (HMDB0038403)

MOL for HMDB0038403 (Glucoerucin)

3D MOL for HMDB0038403 (Glucoerucin)

3D SDF for HMDB0038403 (Glucoerucin)

3D-SDF for HMDB0038403 (Glucoerucin)

PDB for HMDB0038403 (Glucoerucin)

3D PDB for HMDB0038403 (Glucoerucin)

SMILES for HMDB0038403 (Glucoerucin)

INCHI for HMDB0038403 (Glucoerucin)

Structure for HMDB0038403 (Glucoerucin)

3D Structure for HMDB0038403 (Glucoerucin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra