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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:43:18 UTC

Update Date

2022-03-07 02:55:45 UTC

HMDB ID

HMDB0038406

Secondary Accession Numbers

HMDB38406

Metabolite Identification

Common Name

Glucoiberin

Description

Glucoiberin belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Glucoiberin is an extremely weak basic (essentially neutral) compound (based on its pKa). Glucoiberin has been detected, but not quantified in, several different foods, such as capers, cauliflowers, cabbages, Brassicas, and Chinese cabbages. This could make glucoiberin a potential biomarker for the consumption of these foods. Glucoiberin is isolated from the seeds of Brassica oleracea and other crucifers.

Structure

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

HMDB0038406
     RDKit          3D
Glucoiberin
 46 46  0  0  0  0  0  0  0  0999 V2000
    3.9988   -2.9661   -2.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3511   -2.2057   -0.7226 S   0  0  0  0  0  4  0  0  0  0  0  0
    4.4805   -2.0635    0.2867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6344   -0.5712   -1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268   -0.0505    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5042    1.3090    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9989    1.8499    1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7424    2.7478    1.9934 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322    3.1588    1.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1321    4.6602    0.6788 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.1620    4.4414   -0.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533    5.7001    1.6456 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502    5.1116    0.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949    1.3974    2.1333 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5950    0.3085    1.3179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2061   -0.9962    1.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3359   -1.7670    0.9514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0793   -3.2437    1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079   -3.8926    0.8723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322   -1.4059   -0.3365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0710   -2.2472   -0.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4865    0.0497   -0.1767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2237    0.4903   -1.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795    0.8389   -0.0001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3884    2.1925    0.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9067   -3.5380   -1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175   -3.6697   -2.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311   -2.2100   -2.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8338   -0.6648   -1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4221    0.1218   -1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -0.7762    0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0515   -0.0111    0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282    1.2928   -0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3203    1.9694   -0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753    5.7601   -0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5272    0.2268    1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0495   -1.4981    1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957   -3.6192    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151   -3.4346    2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8951   -3.6576    1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2971   -1.3825   -1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8201   -1.7261   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0030    0.0931    0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1186    0.8525   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5002    0.5205   -0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334    2.5041    1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
 13 35  1  0
 15 36  1  1
 17 37  1  1
 18 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  6
 21 42  1  0
 22 43  1  1
 23 44  1  0
 24 45  1  6
 25 46  1  0
M  END


  Mrv1652305142022542D          

 25 25  0  0  0  0            999 V2000
    3.9296    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.2374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3572    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7861    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0717    1.2374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.2374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -1.2421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -0.8296    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827   -1.5446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952   -0.8301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  1  0  0  0
  7  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  2  0  0  0  0
 13  5  1  0  0  0  0
  8 14  1  6  0  0  0
  9 15  1  1  0  0  0
 10 16  1  6  0  0  0
 18  6  1  0  0  0  0
 18 11  1  0  0  0  0
 19  7  1  0  0  0  0
 11 19  1  1  0  0  0
 20  1  1  0  0  0  0
 20  4  1  0  0  0  0
 20 17  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038406

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(=O)CCC\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/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/b12-7+/t6-,8-,9+,10-,11+,24?/m1/s1

> <INCHI_KEY>
PHYYADMVYQURSX-WWFIZPDBSA-N

> <FORMULA>
C11H21NO10S3

> <MOLECULAR_WEIGHT>
423.47

> <EXACT_MASS>
423.032759402

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.191377069396204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.50

> <JCHEM_LOGP>
-5.130768098874457

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.447674453512157

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.679235365764975

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5072423700546337

> <JCHEM_POLAR_SURFACE_AREA>
183.18

> <JCHEM_REFRACTIVITY>
89.01799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038406
     RDKit          3D
Glucoiberin
 46 46  0  0  0  0  0  0  0  0999 V2000
    3.9988   -2.9661   -2.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3511   -2.2057   -0.7226 S   0  0  0  0  0  4  0  0  0  0  0  0
    4.4805   -2.0635    0.2867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6344   -0.5712   -1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268   -0.0505    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5042    1.3090    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9989    1.8499    1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7424    2.7478    1.9934 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322    3.1588    1.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1321    4.6602    0.6788 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.1620    4.4414   -0.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533    5.7001    1.6456 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502    5.1116    0.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949    1.3974    2.1333 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5950    0.3085    1.3179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2061   -0.9962    1.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3359   -1.7670    0.9514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0793   -3.2437    1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079   -3.8926    0.8723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322   -1.4059   -0.3365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0710   -2.2472   -0.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4865    0.0497   -0.1767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2237    0.4903   -1.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795    0.8389   -0.0001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3884    2.1925    0.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9067   -3.5380   -1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175   -3.6697   -2.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311   -2.2100   -2.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8338   -0.6648   -1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4221    0.1218   -1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -0.7762    0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0515   -0.0111    0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282    1.2928   -0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3203    1.9694   -0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753    5.7601   -0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5272    0.2268    1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0495   -1.4981    1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957   -3.6192    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151   -3.4346    2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8951   -3.6576    1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2971   -1.3825   -1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8201   -1.7261   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0030    0.0931    0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1186    0.8525   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5002    0.5205   -0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334    2.5041    1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
 13 35  1  0
 15 36  1  1
 17 37  1  1
 18 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  6
 21 42  1  0
 22 43  1  1
 23 44  1  0
 24 45  1  6
 25 46  1  0
M  END

HEADER    PROTEIN                                 14-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-20         0                                  
HETATM    1  C   UNK     0       7.335   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.000   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.668   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.002   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.667   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.668   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.334   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.001   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.667   0.770   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      -7.335   2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -6.002   0.000   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -3.334  -1.540   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -0.667   0.000   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.002   0.770   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -3.334   3.080   0.000  0.00  0.00           O+0
HETATM   19  S   UNK     0      -0.667   3.080   0.000  0.00  0.00           S+0
HETATM   20  S   UNK     0       6.002   2.310   0.000  0.00  0.00           S+0
HETATM   21  O   UNK     0       0.666  -2.319   0.000  0.00  0.00           O+0
HETATM   22  S   UNK     0       2.000  -1.549   0.000  0.00  0.00           S+0
HETATM   23  O   UNK     0       2.768  -2.883   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.000   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.538  -1.550   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2    3    4                                                       
CONECT    3    2    7                                                       
CONECT    4    2   20                                                       
CONECT    5    6   13                                                       
CONECT    6    5    8   18                                                  
CONECT    7    3   12   19                                                  
CONECT    8    6    9   14                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   18   19                                                  
CONECT   12    7   24                                                       
CONECT   13    5                                                            
CONECT   14    8                                                            
CONECT   15    9                                                            
CONECT   16   10                                                            
CONECT   17   20                                                            
CONECT   18    6   11                                                       
CONECT   19    7   11                                                       
CONECT   20    1    4   17                                                  
CONECT   21   22                                                            
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22   12                                                       
CONECT   25   22                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0038406
HETATM    1  C1  UNL     1       3.999  -2.966  -2.201  1.00  0.00           C  
HETATM    2  S1  UNL     1       3.351  -2.206  -0.723  1.00  0.00           S  
HETATM    3  O1  UNL     1       4.480  -2.063   0.287  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.634  -0.571  -1.073  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.127  -0.050   0.277  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.504   1.309   0.127  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.999   1.850   1.387  1.00  0.00           C  
HETATM    8  N1  UNL     1       1.742   2.748   1.993  1.00  0.00           N  
HETATM    9  O2  UNL     1       2.932   3.159   1.472  1.00  0.00           O  
HETATM   10  S2  UNL     1       3.132   4.660   0.679  1.00  0.00           S  
HETATM   11  O3  UNL     1       4.162   4.441  -0.404  1.00  0.00           O  
HETATM   12  O4  UNL     1       3.653   5.700   1.646  1.00  0.00           O  
HETATM   13  O5  UNL     1       1.650   5.112   0.057  1.00  0.00           O  
HETATM   14  S3  UNL     1      -0.495   1.397   2.133  1.00  0.00           S  
HETATM   15  C6  UNL     1      -1.595   0.309   1.318  1.00  0.00           C  
HETATM   16  O6  UNL     1      -1.206  -0.996   1.126  1.00  0.00           O  
HETATM   17  C7  UNL     1      -2.336  -1.767   0.951  1.00  0.00           C  
HETATM   18  C8  UNL     1      -2.079  -3.244   1.073  1.00  0.00           C  
HETATM   19  O7  UNL     1      -3.308  -3.893   0.872  1.00  0.00           O  
HETATM   20  C9  UNL     1      -3.032  -1.406  -0.337  1.00  0.00           C  
HETATM   21  O8  UNL     1      -4.071  -2.247  -0.646  1.00  0.00           O  
HETATM   22  C10 UNL     1      -3.487   0.050  -0.177  1.00  0.00           C  
HETATM   23  O9  UNL     1      -4.224   0.490  -1.239  1.00  0.00           O  
HETATM   24  C11 UNL     1      -2.179   0.839  -0.000  1.00  0.00           C  
HETATM   25  O10 UNL     1      -2.388   2.193   0.062  1.00  0.00           O  
HETATM   26  H1  UNL     1       4.907  -3.538  -1.939  1.00  0.00           H  
HETATM   27  H2  UNL     1       3.217  -3.670  -2.589  1.00  0.00           H  
HETATM   28  H3  UNL     1       4.231  -2.210  -2.994  1.00  0.00           H  
HETATM   29  H4  UNL     1       1.834  -0.665  -1.814  1.00  0.00           H  
HETATM   30  H5  UNL     1       3.422   0.122  -1.432  1.00  0.00           H  
HETATM   31  H6  UNL     1       1.402  -0.776   0.657  1.00  0.00           H  
HETATM   32  H7  UNL     1       3.051  -0.011   0.913  1.00  0.00           H  
HETATM   33  H8  UNL     1       0.728   1.293  -0.686  1.00  0.00           H  
HETATM   34  H9  UNL     1       2.320   1.969  -0.285  1.00  0.00           H  
HETATM   35  H10 UNL     1       1.775   5.760  -0.694  1.00  0.00           H  
HETATM   36  H11 UNL     1      -2.527   0.227   1.977  1.00  0.00           H  
HETATM   37  H12 UNL     1      -3.049  -1.498   1.775  1.00  0.00           H  
HETATM   38  H13 UNL     1      -1.296  -3.619   0.402  1.00  0.00           H  
HETATM   39  H14 UNL     1      -1.815  -3.435   2.153  1.00  0.00           H  
HETATM   40  H15 UNL     1      -3.895  -3.658   1.623  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.297  -1.382  -1.173  1.00  0.00           H  
HETATM   42  H17 UNL     1      -4.820  -1.726  -1.013  1.00  0.00           H  
HETATM   43  H18 UNL     1      -4.003   0.093   0.800  1.00  0.00           H  
HETATM   44  H19 UNL     1      -5.119   0.852  -1.014  1.00  0.00           H  
HETATM   45  H20 UNL     1      -1.500   0.521  -0.819  1.00  0.00           H  
HETATM   46  H21 UNL     1      -2.533   2.504   1.003  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    3    4
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8    8   14
CONECT    8    9
CONECT    9   10
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   35
CONECT   14   15
CONECT   15   16   24   36
CONECT   16   17
CONECT   17   18   20   37
CONECT   18   19   38   39
CONECT   19   40
CONECT   20   21   22   41
CONECT   21   42
CONECT   22   23   24   43
CONECT   23   44
CONECT   24   25   45
CONECT   25   46
END

HMDB0038406
     RDKit          3D
Glucoiberin
 46 46  0  0  0  0  0  0  0  0999 V2000
    3.9988   -2.9661   -2.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3511   -2.2057   -0.7226 S   0  0  0  0  0  4  0  0  0  0  0  0
    4.4805   -2.0635    0.2867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6344   -0.5712   -1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268   -0.0505    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5042    1.3090    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9989    1.8499    1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7424    2.7478    1.9934 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322    3.1588    1.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1321    4.6602    0.6788 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.1620    4.4414   -0.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533    5.7001    1.6456 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502    5.1116    0.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949    1.3974    2.1333 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5950    0.3085    1.3179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2061   -0.9962    1.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3359   -1.7670    0.9514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0793   -3.2437    1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079   -3.8926    0.8723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322   -1.4059   -0.3365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0710   -2.2472   -0.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4865    0.0497   -0.1767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2237    0.4903   -1.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795    0.8389   -0.0001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3884    2.1925    0.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9067   -3.5380   -1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175   -3.6697   -2.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311   -2.2100   -2.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8338   -0.6648   -1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4221    0.1218   -1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -0.7762    0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0515   -0.0111    0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282    1.2928   -0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3203    1.9694   -0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753    5.7601   -0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5272    0.2268    1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0495   -1.4981    1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957   -3.6192    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151   -3.4346    2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8951   -3.6576    1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2971   -1.3825   -1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8201   -1.7261   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0030    0.0931    0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1186    0.8525   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5002    0.5205   -0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334    2.5041    1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
 13 35  1  0
 15 36  1  1
 17 37  1  1
 18 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  6
 21 42  1  0
 22 43  1  1
 23 44  1  0
 24 45  1  6
 25 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-(Methylsulfinyl)propyl glucosinolate	HMDB
3-Methylsulfinylpropyl glucosinolate	HMDB
Glucoiberin	HMDB

Chemical Formula

C₁₁H₂₁NO₁₀S₃

Average Molecular Weight

423.47

Monoisotopic Molecular Weight

423.032759402

IUPAC Name

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

Traditional Name

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

CAS Registry Number

554-88-1

SMILES

CS(=O)CCC\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/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/b12-7+/t6-,8-,9+,10-,11+,24?/m1/s1

InChI Key

PHYYADMVYQURSX-WWFIZPDBSA-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
Sulfoxide
Sulfinyl compound
Oxacycle
Polyol
Sulfenyl compound
Organoheterocyclic compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic nitrogen 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: HMDB0038406)
Cytoplasm (HMDB: HMDB0038406)

Cytoplasm (HMDB: HMDB0038406)
Extracellular (HMDB: HMDB0038406)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038406)

Source

Exogenous

Food

Food (HMDB: HMDB0038406)

Vegetable

Cabbage

Root vegetable

Kohlrabi (FooDB: FOOD00033)

Brassica

Brassicas (FooDB: FOOD00857)

Herb and spice

Spice

Horseradish (FooDB: FOOD00018)
Capers (FooDB: FOOD00039)

Herb

Turnip (FooDB: FOOD00036)

Endogenous

Plant

Plant (HMDB: HMDB0038406)

Process

Not Available

Role

Biological role

quinone-reductase inducer (HMDB: HMDB0038406)

Nutrient

Nutrient (HMDB: HMDB0038406)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	142 - 144 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1000000 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	21.6 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-5.1	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	-3.7	ChemAxon
pKa (Strongest Basic)	-0.51	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	183.18 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	89.02 m³·mol⁻¹	ChemAxon
Polarizability	38.19 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]+	189.251	30932474
DeepCCS	[M-H]-	186.855	30932474
DeepCCS	[M-2H]-	219.888	30932474
DeepCCS	[M+Na]+	195.275	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glucoiberin	CS(=O)CCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS(O)(=O)=O	5197.4	Standard polar	33892256
Glucoiberin	CS(=O)CCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS(O)(=O)=O	2744.7	Standard non polar	33892256
Glucoiberin	CS(=O)CCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS(O)(=O)=O	3271.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glucoiberin,1TMS,isomer #1	CS(=O)CCC/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	3148.1	Semi standard non polar	33892256
Glucoiberin,1TMS,isomer #2	CS(=O)CCC/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	3127.3	Semi standard non polar	33892256
Glucoiberin,1TMS,isomer #3	CS(=O)CCC/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	3149.6	Semi standard non polar	33892256
Glucoiberin,1TMS,isomer #4	CS(=O)CCC/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	3145.4	Semi standard non polar	33892256
Glucoiberin,1TMS,isomer #5	CS(=O)CCC/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	3193.4	Semi standard non polar	33892256
Glucoiberin,2TMS,isomer #1	CS(=O)CCC/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	3058.9	Semi standard non polar	33892256
Glucoiberin,2TMS,isomer #10	CS(=O)CCC/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	3113.1	Semi standard non polar	33892256
Glucoiberin,2TMS,isomer #2	CS(=O)CCC/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	3077.3	Semi standard non polar	33892256
Glucoiberin,2TMS,isomer #3	CS(=O)CCC/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	3072.2	Semi standard non polar	33892256
Glucoiberin,2TMS,isomer #4	CS(=O)CCC/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	3097.1	Semi standard non polar	33892256
Glucoiberin,2TMS,isomer #5	CS(=O)CCC/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	3098.5	Semi standard non polar	33892256
Glucoiberin,2TMS,isomer #6	CS(=O)CCC/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	3101.6	Semi standard non polar	33892256
Glucoiberin,2TMS,isomer #7	CS(=O)CCC/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	3093.0	Semi standard non polar	33892256
Glucoiberin,2TMS,isomer #8	CS(=O)CCC/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	3112.3	Semi standard non polar	33892256
Glucoiberin,2TMS,isomer #9	CS(=O)CCC/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	3115.6	Semi standard non polar	33892256
Glucoiberin,3TMS,isomer #1	CS(=O)CCC/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	3062.6	Semi standard non polar	33892256
Glucoiberin,3TMS,isomer #10	CS(=O)CCC/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	3105.5	Semi standard non polar	33892256
Glucoiberin,3TMS,isomer #2	CS(=O)CCC/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	3059.9	Semi standard non polar	33892256
Glucoiberin,3TMS,isomer #3	CS(=O)CCC/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	3041.3	Semi standard non polar	33892256
Glucoiberin,3TMS,isomer #4	CS(=O)CCC/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	3070.7	Semi standard non polar	33892256
Glucoiberin,3TMS,isomer #5	CS(=O)CCC/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	3073.0	Semi standard non polar	33892256
Glucoiberin,3TMS,isomer #6	CS(=O)CCC/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	3061.0	Semi standard non polar	33892256
Glucoiberin,3TMS,isomer #7	CS(=O)CCC/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	3094.5	Semi standard non polar	33892256
Glucoiberin,3TMS,isomer #8	CS(=O)CCC/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	3088.2	Semi standard non polar	33892256
Glucoiberin,3TMS,isomer #9	CS(=O)CCC/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	3091.0	Semi standard non polar	33892256
Glucoiberin,4TMS,isomer #1	CS(=O)CCC/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	3047.0	Semi standard non polar	33892256
Glucoiberin,4TMS,isomer #2	CS(=O)CCC/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	3058.7	Semi standard non polar	33892256
Glucoiberin,4TMS,isomer #3	CS(=O)CCC/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	3059.3	Semi standard non polar	33892256
Glucoiberin,4TMS,isomer #4	CS(=O)CCC/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	3071.5	Semi standard non polar	33892256
Glucoiberin,4TMS,isomer #5	CS(=O)CCC/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	3079.2	Semi standard non polar	33892256
Glucoiberin,5TMS,isomer #1	CS(=O)CCC/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	3051.5	Semi standard non polar	33892256
Glucoiberin,5TMS,isomer #1	CS(=O)CCC/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	4335.4	Standard non polar	33892256
Glucoiberin,1TBDMS,isomer #1	CS(=O)CCC/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	3396.1	Semi standard non polar	33892256
Glucoiberin,1TBDMS,isomer #2	CS(=O)CCC/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	3357.8	Semi standard non polar	33892256
Glucoiberin,1TBDMS,isomer #3	CS(=O)CCC/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	3375.3	Semi standard non polar	33892256
Glucoiberin,1TBDMS,isomer #4	CS(=O)CCC/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	3373.9	Semi standard non polar	33892256
Glucoiberin,1TBDMS,isomer #5	CS(=O)CCC/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	3445.0	Semi standard non polar	33892256
Glucoiberin,2TBDMS,isomer #1	CS(=O)CCC/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	3514.9	Semi standard non polar	33892256
Glucoiberin,2TBDMS,isomer #10	CS(=O)CCC/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	3569.4	Semi standard non polar	33892256
Glucoiberin,2TBDMS,isomer #2	CS(=O)CCC/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	3531.8	Semi standard non polar	33892256
Glucoiberin,2TBDMS,isomer #3	CS(=O)CCC/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	3543.9	Semi standard non polar	33892256
Glucoiberin,2TBDMS,isomer #4	CS(=O)CCC/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	3571.9	Semi standard non polar	33892256
Glucoiberin,2TBDMS,isomer #5	CS(=O)CCC/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	3515.2	Semi standard non polar	33892256
Glucoiberin,2TBDMS,isomer #6	CS(=O)CCC/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	3525.4	Semi standard non polar	33892256
Glucoiberin,2TBDMS,isomer #7	CS(=O)CCC/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	3541.2	Semi standard non polar	33892256
Glucoiberin,2TBDMS,isomer #8	CS(=O)CCC/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	3534.3	Semi standard non polar	33892256
Glucoiberin,2TBDMS,isomer #9	CS(=O)CCC/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	3562.4	Semi standard non polar	33892256
Glucoiberin,3TBDMS,isomer #1	CS(=O)CCC/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	3677.5	Semi standard non polar	33892256
Glucoiberin,3TBDMS,isomer #10	CS(=O)CCC/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	3697.6	Semi standard non polar	33892256
Glucoiberin,3TBDMS,isomer #2	CS(=O)CCC/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	3678.9	Semi standard non polar	33892256
Glucoiberin,3TBDMS,isomer #3	CS(=O)CCC/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	3682.9	Semi standard non polar	33892256
Glucoiberin,3TBDMS,isomer #4	CS(=O)CCC/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	3690.8	Semi standard non polar	33892256
Glucoiberin,3TBDMS,isomer #5	CS(=O)CCC/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	3702.4	Semi standard non polar	33892256
Glucoiberin,3TBDMS,isomer #6	CS(=O)CCC/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	3718.1	Semi standard non polar	33892256
Glucoiberin,3TBDMS,isomer #7	CS(=O)CCC/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	3675.5	Semi standard non polar	33892256
Glucoiberin,3TBDMS,isomer #8	CS(=O)CCC/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	3672.7	Semi standard non polar	33892256
Glucoiberin,3TBDMS,isomer #9	CS(=O)CCC/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	3686.6	Semi standard non polar	33892256
Glucoiberin,4TBDMS,isomer #1	CS(=O)CCC/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	3837.5	Semi standard non polar	33892256
Glucoiberin,4TBDMS,isomer #2	CS(=O)CCC/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	3857.1	Semi standard non polar	33892256
Glucoiberin,4TBDMS,isomer #3	CS(=O)CCC/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	3864.8	Semi standard non polar	33892256
Glucoiberin,4TBDMS,isomer #4	CS(=O)CCC/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	3872.5	Semi standard non polar	33892256
Glucoiberin,4TBDMS,isomer #5	CS(=O)CCC/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	3853.2	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 - Glucoiberin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoiberin 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 - Glucoiberin 10V, Negative-QTOF	splash10-00di-0000900000-c59ac05cebbc970abb19	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoiberin 20V, Negative-QTOF	splash10-0kmj-4658900000-88c9f10c783af1f0ec35	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoiberin 40V, Negative-QTOF	splash10-0002-5920000000-91a55f6b83d89cd8b332	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoiberin 10V, Positive-QTOF	splash10-00di-0000900000-dc5fee4c0df4b036bd70	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoiberin 20V, Positive-QTOF	splash10-0ab9-0007900000-661872d4b8477ff6a263	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoiberin 40V, Positive-QTOF	splash10-0ce9-8459000000-92de557ee9d150c2f580	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)	2021-09-24	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

3-METHYLSULFINYLPROPYL-GLUCOSINOLATE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9548622

PDB ID

Not Available

ChEBI ID

5406

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1868061

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 Glucoiberin (HMDB0038406)

MOL for HMDB0038406 (Glucoiberin)

3D MOL for HMDB0038406 (Glucoiberin)

3D SDF for HMDB0038406 (Glucoiberin)

3D-SDF for HMDB0038406 (Glucoiberin)

PDB for HMDB0038406 (Glucoiberin)

3D PDB for HMDB0038406 (Glucoiberin)

SMILES for HMDB0038406 (Glucoiberin)

INCHI for HMDB0038406 (Glucoiberin)

Structure for HMDB0038406 (Glucoiberin)

3D Structure for HMDB0038406 (Glucoiberin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra