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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 11:37:36 UTC

Update Date

2021-09-24 11:37:36 UTC

HMDB ID

HMDB0304681

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Glucoiberverin

Description

Glucoiberverin belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Based on a literature review a significant number of articles have been published on Glucoiberverin.

Structure

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

HMDB0304681
     RDKit          3D
Glucoiberverin
 44 44  0  0  0  0  0  0  0  0999 V2000
    5.3843    0.9400   -2.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8570   -0.1911   -0.7225 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970    0.1819    0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342   -0.1457    0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7994    0.5503   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515    0.2507   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889   -0.5550    0.7370 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4865   -1.2504    1.6848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389   -2.8624    2.0978 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.0131   -2.9042    3.5985 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390   -3.5992    1.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166   -3.5738    1.2721 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.3396    1.0999   -1.2823 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779    0.6533   -1.1424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9206    1.1130    0.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772    1.2951   -0.2177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9881    2.1686    0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3384    2.3262    0.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9426   -0.0319   -0.4838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7095    0.0056   -1.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9527   -1.1658   -0.5690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7630   -1.7411    0.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6597   -0.8071   -1.2269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6264   -1.2282   -2.5737 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3691    1.3137   -2.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8696    1.8429   -1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8362    0.3954   -2.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2870    1.2390    1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670   -0.5246    1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885   -1.2690    0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881    0.1389    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140    1.6462   -0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940    0.3022   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296    1.1386   -1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2858    1.8397   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8567    1.8881    1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5521    3.2035    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4470    2.8718   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6342   -0.2588    0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6137    0.3436   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4356   -1.9605   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1817   -1.1465    1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652   -1.4245   -0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684   -2.1084   -2.6758 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
 14 34  1  6
 16 35  1  6
 17 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  1
 20 40  1  0
 21 41  1  6
 22 42  1  0
 23 43  1  1
 24 44  1  0
M  CHG  1  12  -1
M  END

  Mrv1652301212022273D          

 24 24  0  0  0  0            999 V2000
    5.3294    1.2645    2.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -0.9731    0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261   -0.6400    1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2981   -1.4663    1.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2046    0.5403    1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9123    0.8830    0.0083 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0185   -0.1516    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2396   -0.2496   -0.9034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0899   -1.1972   -0.9715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8875   -0.3889   -1.4082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6423    0.7982   -0.5354 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2822   -0.0287   -0.9903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2262    1.7119    2.2446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4950    0.2693   -2.1757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8794   -1.8281    0.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1341    0.0393   -2.7113 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    2.4642   -2.1107 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5063    0.8798   -2.7346 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367    0.7030   -4.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234    1.4952   -0.1343 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227   -0.2838   -1.6676 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4554   -0.1560    2.9747 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6359    0.2882    0.8791 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    0.9598   -2.6994 S   0  0  2  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  2  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  6  0  0  0
  9 10  1  0  0  0  0
  9 15  1  1  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 20  1  0  0  0  0
 11 23  1  1  0  0  0
 12 21  1  0  0  0  0
 17 24  1  0  0  0  0
 18 24  2  0  0  0  0
 19 24  2  0  0  0  0
 21 24  1  0  0  0  0
M  CHG  1  17  -1
M  END
> <DATABASE_ID>
HMDB0304681

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCCC\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/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/p-1/b12-7+/t6-,8-,9+,10-,11+/m1/s1

> <INCHI_KEY>
ZCZCVJVUJGULMO-BZVDQRPCSA-M

> <FORMULA>
C11H20NO9S3

> <MOLECULAR_WEIGHT>
406.46

> <EXACT_MASS>
406.03056833

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
38.506932840907176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.67

> <JCHEM_LOGP>
-2.6372762498584708

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.447672738839596

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.5006623024768366

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2786908706054433

> <JCHEM_POLAR_SURFACE_AREA>
168.94

> <JCHEM_REFRACTIVITY>
86.13959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.83e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304681
     RDKit          3D
Glucoiberverin
 44 44  0  0  0  0  0  0  0  0999 V2000
    5.3843    0.9400   -2.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8570   -0.1911   -0.7225 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970    0.1819    0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342   -0.1457    0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7994    0.5503   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515    0.2507   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889   -0.5550    0.7370 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4865   -1.2504    1.6848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389   -2.8624    2.0978 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.0131   -2.9042    3.5985 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390   -3.5992    1.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166   -3.5738    1.2721 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.3396    1.0999   -1.2823 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779    0.6533   -1.1424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9206    1.1130    0.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772    1.2951   -0.2177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9881    2.1686    0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3384    2.3262    0.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9426   -0.0319   -0.4838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7095    0.0056   -1.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9527   -1.1658   -0.5690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7630   -1.7411    0.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6597   -0.8071   -1.2269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6264   -1.2282   -2.5737 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3691    1.3137   -2.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8696    1.8429   -1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8362    0.3954   -2.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2870    1.2390    1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670   -0.5246    1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885   -1.2690    0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881    0.1389    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140    1.6462   -0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940    0.3022   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296    1.1386   -1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2858    1.8397   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8567    1.8881    1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5521    3.2035    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4470    2.8718   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6342   -0.2588    0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6137    0.3436   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4356   -1.9605   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1817   -1.1465    1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652   -1.4245   -0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684   -2.1084   -2.6758 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
 14 34  1  6
 16 35  1  6
 17 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  1
 20 40  1  0
 21 41  1  6
 22 42  1  0
 23 43  1  1
 24 44  1  0
M  CHG  1  12  -1
M  END

HEADER    PROTEIN                                 21-JAN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JAN-20         0                                  
HETATM    1  C   UNK     0       5.329   1.264   2.259  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.367  -0.973   0.624  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.026  -0.640   1.193  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.298  -1.466   1.757  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.205   0.540   1.480  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.912   0.883   0.008  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.018  -0.152   0.241  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.240  -0.250  -0.903  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.090  -1.197  -0.972  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.888  -0.389  -1.408  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.642   0.798  -0.535  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.282  -0.029  -0.990  0.00  0.00           N+0
HETATM   13  O   UNK     0      -4.226   1.712   2.245  0.00  0.00           O+0
HETATM   14  O   UNK     0      -4.495   0.269  -2.176  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.879  -1.828   0.250  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.134   0.039  -2.711  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.502   2.464  -2.111  0.00  0.00           O-1
HETATM   18  O   UNK     0       4.506   0.880  -2.735  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.437   0.703  -4.064  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.723   1.495  -0.134  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.423  -0.284  -1.668  0.00  0.00           O+0
HETATM   22  S   UNK     0       4.455  -0.156   2.975  0.00  0.00           S+0
HETATM   23  S   UNK     0      -0.636   0.288   0.879  0.00  0.00           S+0
HETATM   24  S   UNK     0       3.020   0.960  -2.699  0.00  0.00           S+0
CONECT    1   22                                                            
CONECT    2    3    4                                                       
CONECT    3    2    7                                                       
CONECT    4    2   22                                                       
CONECT    5    6   13                                                       
CONECT    6    5    8   20                                                  
CONECT    7    3   12   23                                                  
CONECT    8    6    9   14                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   20   23                                                  
CONECT   12    7   21                                                       
CONECT   13    5                                                            
CONECT   14    8                                                            
CONECT   15    9                                                            
CONECT   16   10                                                            
CONECT   17   24                                                            
CONECT   18   24                                                            
CONECT   19   24                                                            
CONECT   20    6   11                                                       
CONECT   21   12   24                                                       
CONECT   22    1    4                                                       
CONECT   23    7   11                                                       
CONECT   24   17   18   19   21                                             
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0304681
HETATM    1  C1  UNL     1       5.384   0.940  -2.044  1.00  0.00           C  
HETATM    2  S1  UNL     1       5.857  -0.191  -0.723  1.00  0.00           S  
HETATM    3  C2  UNL     1       5.097   0.182   0.855  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.634  -0.146   0.878  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.799   0.550  -0.125  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.351   0.251  -0.078  1.00  0.00           C  
HETATM    7  N1  UNL     1       0.789  -0.555   0.737  1.00  0.00           N  
HETATM    8  O1  UNL     1       1.486  -1.250   1.685  1.00  0.00           O  
HETATM    9  S2  UNL     1       1.239  -2.862   2.098  1.00  0.00           S  
HETATM   10  O2  UNL     1       1.013  -2.904   3.598  1.00  0.00           O  
HETATM   11  O3  UNL     1       2.539  -3.599   1.819  1.00  0.00           O  
HETATM   12  O4  UNL     1      -0.017  -3.574   1.272  1.00  0.00           O1-
HETATM   13  S3  UNL     1       0.340   1.100  -1.282  1.00  0.00           S  
HETATM   14  C6  UNL     1      -1.378   0.653  -1.142  1.00  0.00           C  
HETATM   15  O5  UNL     1      -1.921   1.113   0.079  1.00  0.00           O  
HETATM   16  C7  UNL     1      -3.277   1.295  -0.218  1.00  0.00           C  
HETATM   17  C8  UNL     1      -3.988   2.169   0.759  1.00  0.00           C  
HETATM   18  O6  UNL     1      -5.338   2.326   0.430  1.00  0.00           O  
HETATM   19  C9  UNL     1      -3.943  -0.032  -0.484  1.00  0.00           C  
HETATM   20  O7  UNL     1      -4.710   0.006  -1.647  1.00  0.00           O  
HETATM   21  C10 UNL     1      -2.953  -1.166  -0.569  1.00  0.00           C  
HETATM   22  O8  UNL     1      -2.763  -1.741   0.697  1.00  0.00           O  
HETATM   23  C11 UNL     1      -1.660  -0.807  -1.227  1.00  0.00           C  
HETATM   24  O9  UNL     1      -1.626  -1.228  -2.574  1.00  0.00           O  
HETATM   25  H1  UNL     1       6.369   1.314  -2.480  1.00  0.00           H  
HETATM   26  H2  UNL     1       4.870   1.843  -1.640  1.00  0.00           H  
HETATM   27  H3  UNL     1       4.836   0.395  -2.813  1.00  0.00           H  
HETATM   28  H4  UNL     1       5.287   1.239   1.175  1.00  0.00           H  
HETATM   29  H5  UNL     1       5.567  -0.525   1.610  1.00  0.00           H  
HETATM   30  H6  UNL     1       3.588  -1.269   0.749  1.00  0.00           H  
HETATM   31  H7  UNL     1       3.288   0.139   1.909  1.00  0.00           H  
HETATM   32  H8  UNL     1       2.914   1.646  -0.007  1.00  0.00           H  
HETATM   33  H9  UNL     1       3.194   0.302  -1.153  1.00  0.00           H  
HETATM   34  H10 UNL     1      -1.930   1.139  -1.999  1.00  0.00           H  
HETATM   35  H11 UNL     1      -3.286   1.840  -1.206  1.00  0.00           H  
HETATM   36  H12 UNL     1      -3.857   1.888   1.813  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.552   3.204   0.627  1.00  0.00           H  
HETATM   38  H14 UNL     1      -5.447   2.872  -0.384  1.00  0.00           H  
HETATM   39  H15 UNL     1      -4.634  -0.259   0.356  1.00  0.00           H  
HETATM   40  H16 UNL     1      -5.614   0.344  -1.483  1.00  0.00           H  
HETATM   41  H17 UNL     1      -3.436  -1.961  -1.183  1.00  0.00           H  
HETATM   42  H18 UNL     1      -3.182  -1.146   1.360  1.00  0.00           H  
HETATM   43  H19 UNL     1      -0.865  -1.425  -0.730  1.00  0.00           H  
HETATM   44  H20 UNL     1      -2.068  -2.108  -2.676  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7    7   13
CONECT    7    8
CONECT    8    9
CONECT    9   10   10   11   11
CONECT    9   12
CONECT   13   14
CONECT   14   15   23   34
CONECT   15   16
CONECT   16   17   19   35
CONECT   17   18   36   37
CONECT   18   38
CONECT   19   20   21   39
CONECT   20   40
CONECT   21   22   23   41
CONECT   22   42
CONECT   23   24   43
CONECT   24   44
END

HMDB0304681
     RDKit          3D
Glucoiberverin
 44 44  0  0  0  0  0  0  0  0999 V2000
    5.3843    0.9400   -2.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8570   -0.1911   -0.7225 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970    0.1819    0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342   -0.1457    0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7994    0.5503   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515    0.2507   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889   -0.5550    0.7370 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4865   -1.2504    1.6848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389   -2.8624    2.0978 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.0131   -2.9042    3.5985 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390   -3.5992    1.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166   -3.5738    1.2721 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.3396    1.0999   -1.2823 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779    0.6533   -1.1424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9206    1.1130    0.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772    1.2951   -0.2177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9881    2.1686    0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3384    2.3262    0.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9426   -0.0319   -0.4838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7095    0.0056   -1.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9527   -1.1658   -0.5690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7630   -1.7411    0.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6597   -0.8071   -1.2269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6264   -1.2282   -2.5737 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3691    1.3137   -2.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8696    1.8429   -1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8362    0.3954   -2.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2870    1.2390    1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670   -0.5246    1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885   -1.2690    0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881    0.1389    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140    1.6462   -0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940    0.3022   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296    1.1386   -1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2858    1.8397   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8567    1.8881    1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5521    3.2035    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4470    2.8718   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6342   -0.2588    0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6137    0.3436   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4356   -1.9605   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1817   -1.1465    1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652   -1.4245   -0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684   -2.1084   -2.6758 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
 14 34  1  6
 16 35  1  6
 17 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  1
 20 40  1  0
 21 41  1  6
 22 42  1  0
 23 43  1  1
 24 44  1  0
M  CHG  1  12  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₁H₂₀NO₉S₃

Average Molecular Weight

406.46

Monoisotopic Molecular Weight

406.03056833

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CSCCC\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/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/p-1/b12-7+/t6-,8-,9+,10-,11+/m1/s1

InChI Key

ZCZCVJVUJGULMO-BZVDQRPCSA-M

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
Primary alcohol
Alcohol
Hydrocarbon derivative
Organosulfur compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organic anion
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304681)

Kohlrabi (FooDB: FOOD00033)
Radish (FooDB: FOOD00153)

Herb and spice

Spice

Horseradish (FooDB: FOOD00018)

Herb

Turnip (FooDB: FOOD00036)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.67	ALOGPS
logP	-2.6	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	-3.5	ChemAxon
pKa (Strongest Basic)	-0.28	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	168.94 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	86.14 m³·mol⁻¹	ChemAxon
Polarizability	38.51 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
AllCCS	[M+H]+	185.499	32859911
AllCCS	[M+H-H2O]+	183.217	32859911
AllCCS	[M+Na]+	188.192	32859911
AllCCS	[M+NH4]+	187.594	32859911
AllCCS	[M-H]-	177.781	32859911
AllCCS	[M+Na-2H]-	178.207	32859911
AllCCS	[M+HCOO]-	178.804	32859911
DeepCCS	[M+H]+	186.412	30932474
DeepCCS	[M-H]-	184.014	30932474
DeepCCS	[M-2H]-	216.902	30932474
DeepCCS	[M+Na]+	192.224	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

7827560

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9548637

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Glucoiberverin (HMDB0304681)

MOL for HMDB0304681 (Glucoiberverin)

3D MOL for HMDB0304681 (Glucoiberverin)

3D SDF for HMDB0304681 (Glucoiberverin)

3D-SDF for HMDB0304681 (Glucoiberverin)

PDB for HMDB0304681 (Glucoiberverin)

3D PDB for HMDB0304681 (Glucoiberverin)

SMILES for HMDB0304681 (Glucoiberverin)

INCHI for HMDB0304681 (Glucoiberverin)

Structure for HMDB0304681 (Glucoiberverin)

3D Structure for HMDB0304681 (Glucoiberverin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices