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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:32:47 UTC

Update Date

2022-03-07 02:52:18 UTC

HMDB ID

HMDB0029810

Secondary Accession Numbers

HMDB29810

Metabolite Identification

Common Name

Phytosulfokine b

Description

Phytosulfokine b belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on Phytosulfokine b.

Structure

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

  Mrv0541 05061304522D          

 48 49  0  0  0  0            999 V2000
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3184   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  9  5  1  0  0  0  0
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 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 15  2  1  0  0  0  0
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 17  5  2  0  0  0  0
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 33 16  1  0  0  0  0
 34 25  1  0  0  0  0
 35 26  1  0  0  0  0
 36 27  1  0  0  0  0
 37 28  2  0  0  0  0
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 45 19  1  0  0  0  0
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 47 39  1  0  0  0  0
 47 40  2  0  0  0  0
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 47 45  1  0  0  0  0
 48 42  1  0  0  0  0
 48 43  2  0  0  0  0
 48 44  2  0  0  0  0
 48 46  1  0  0  0  0
M  END

HMDB0029810
     RDKit          3D
Phytosulfokine b
 86 87  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv0541 05061304522D          

 48 49  0  0  0  0            999 V2000
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    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    9.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 15  2  1  0  0  0  0
 15  4  1  0  0  0  0
 16  3  1  0  0  0  0
 17  5  2  0  0  0  0
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 38 28  1  0  0  0  0
 45 19  1  0  0  0  0
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 48 43  2  0  0  0  0
 48 44  2  0  0  0  0
 48 46  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029810

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(\N=C(/O)C(N)CC1=CC=C(OS(O)(=O)=O)C=C1)C(\O)=N\C(CC1=CC=C(OS(O)(=O)=O)C=C1)C(\O)=N\C(C(C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H38N4O14S2/c1-4-15(2)23(31-25(34)21(29)13-17-5-9-19(10-6-17)45-47(39,40)41)27(36)30-22(26(35)32-24(16(3)33)28(37)38)14-18-7-11-20(12-8-18)46-48(42,43)44/h5-12,15-16,21-24,33H,4,13-14,29H2,1-3H3,(H,30,36)(H,31,34)(H,32,35)(H,37,38)(H,39,40,41)(H,42,43,44)

> <INCHI_KEY>
GOHLMBHZKWPJQG-UHFFFAOYSA-N

> <FORMULA>
C28H38N4O14S2

> <MOLECULAR_WEIGHT>
718.75

> <EXACT_MASS>
718.182593324

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
69.03576889529425

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(Z)-{2-[(Z)-{2-[(Z)-{2-amino-1-hydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino]-1-hydroxy-3-methylpentylidene}amino]-1-hydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino]-3-hydroxybutanoic acid

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
0.013517276231210698

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.799091343796877

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.405911135933354

> <JCHEM_PKA_STRONGEST_BASIC>
9.538873840696333

> <JCHEM_POLAR_SURFACE_AREA>
308.52

> <JCHEM_REFRACTIVITY>
166.69710000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(Z)-{2-[(Z)-{2-[(Z)-{2-amino-1-hydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino]-1-hydroxy-3-methylpentylidene}amino]-1-hydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino]-3-hydroxybutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029810
     RDKit          3D
Phytosulfokine b
 86 87  0  0  0  0  0  0  0  0999 V2000
    0.5358   -2.4029    3.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
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 48 86  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  15.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  16.170   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -4.001  11.550   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      -2.667   4.620   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      -4.001   8.470   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       0.000   6.160   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -4.001  19.250   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -3.437  17.146   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.897  19.814   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.461  -2.310   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.541  -2.310   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -1.334  17.710   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   47  S   UNK     0      -2.667  18.480   0.000  0.00  0.00           S+0
HETATM   48  S   UNK     0       4.001  -2.310   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2   15                                                            
CONECT    3   16                                                            
CONECT    4    1   15                                                       
CONECT    5    9   17                                                       
CONECT    6   10   17                                                       
CONECT    7   11   18                                                       
CONECT    8   12   18                                                       
CONECT    9    5   19                                                       
CONECT   10    6   19                                                       
CONECT   11    7   20                                                       
CONECT   12    8   20                                                       
CONECT   13   17   21                                                       
CONECT   14   18   22                                                       
CONECT   15    2    4   23                                                  
CONECT   16    3   24   33                                                  
CONECT   17    5    6   13                                                  
CONECT   18    7    8   14                                                  
CONECT   19    9   10   45                                                  
CONECT   20   11   12   46                                                  
CONECT   21   13   25   29                                                  
CONECT   22   14   26   30                                                  
CONECT   23   15   27   31                                                  
CONECT   24   16   28   32                                                  
CONECT   25   21   31   34                                                  
CONECT   26   22   32   35                                                  
CONECT   27   23   30   36                                                  
CONECT   28   24   37   38                                                  
CONECT   29   21                                                            
CONECT   30   22   27                                                       
CONECT   31   23   25                                                       
CONECT   32   24   26                                                       
CONECT   33   16                                                            
CONECT   34   25                                                            
CONECT   35   26                                                            
CONECT   36   27                                                            
CONECT   37   28                                                            
CONECT   38   28                                                            
CONECT   39   47                                                            
CONECT   40   47                                                            
CONECT   41   47                                                            
CONECT   42   48                                                            
CONECT   43   48                                                            
CONECT   44   48                                                            
CONECT   45   19   47                                                       
CONECT   46   20   48                                                       
CONECT   47   39   40   41   45                                             
CONECT   48   42   43   44   46                                             
MASTER        0    0    0    0    0    0    0    0   48    0   98    0
END

COMPND    HMDB0029810
HETATM    1  C1  UNL     1       0.536  -2.403   3.870  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.293  -3.252   2.922  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.890  -3.224   1.507  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.817  -4.235   0.730  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.884  -1.971   0.740  1.00  0.00           C  
HETATM    6  N1  UNL     1       2.160  -1.276   0.670  1.00  0.00           N  
HETATM    7  C6  UNL     1       2.868  -1.100  -0.353  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.418  -1.616  -1.587  1.00  0.00           O  
HETATM    9  C7  UNL     1       4.166  -0.385  -0.411  1.00  0.00           C  
HETATM   10  N2  UNL     1       4.429   0.173   0.885  1.00  0.00           N  
HETATM   11  C8  UNL     1       5.267  -1.277  -0.933  1.00  0.00           C  
HETATM   12  C9  UNL     1       6.534  -0.501  -0.974  1.00  0.00           C  
HETATM   13  C10 UNL     1       6.893   0.210  -2.079  1.00  0.00           C  
HETATM   14  C11 UNL     1       8.057   0.935  -2.171  1.00  0.00           C  
HETATM   15  C12 UNL     1       8.882   0.916  -1.058  1.00  0.00           C  
HETATM   16  O2  UNL     1      10.063   1.627  -1.096  1.00  0.00           O  
HETATM   17  S1  UNL     1      10.191   3.244  -0.646  1.00  0.00           S  
HETATM   18  O3  UNL     1       9.976   3.431   0.817  1.00  0.00           O  
HETATM   19  O4  UNL     1      11.574   3.733  -0.990  1.00  0.00           O  
HETATM   20  O5  UNL     1       9.087   4.197  -1.516  1.00  0.00           O  
HETATM   21  C13 UNL     1       8.557   0.208   0.087  1.00  0.00           C  
HETATM   22  C14 UNL     1       7.371  -0.513   0.140  1.00  0.00           C  
HETATM   23  C15 UNL     1      -0.229  -1.047   0.954  1.00  0.00           C  
HETATM   24  O6  UNL     1      -0.502  -0.289   2.072  1.00  0.00           O  
HETATM   25  N3  UNL     1      -1.132  -0.861  -0.010  1.00  0.00           N  
HETATM   26  C16 UNL     1      -2.251   0.060   0.182  1.00  0.00           C  
HETATM   27  C17 UNL     1      -2.332   1.052  -0.917  1.00  0.00           C  
HETATM   28  C18 UNL     1      -3.420   2.037  -0.816  1.00  0.00           C  
HETATM   29  C19 UNL     1      -3.272   3.180  -0.009  1.00  0.00           C  
HETATM   30  C20 UNL     1      -4.286   4.118   0.045  1.00  0.00           C  
HETATM   31  C21 UNL     1      -5.463   3.992  -0.666  1.00  0.00           C  
HETATM   32  O7  UNL     1      -6.500   4.882  -0.654  1.00  0.00           O  
HETATM   33  S2  UNL     1      -6.707   6.178  -1.697  1.00  0.00           S  
HETATM   34  O8  UNL     1      -6.077   5.989  -3.043  1.00  0.00           O  
HETATM   35  O9  UNL     1      -8.194   6.359  -1.929  1.00  0.00           O  
HETATM   36  O10 UNL     1      -6.161   7.601  -0.945  1.00  0.00           O  
HETATM   37  C22 UNL     1      -5.560   2.858  -1.440  1.00  0.00           C  
HETATM   38  C23 UNL     1      -4.607   1.879  -1.553  1.00  0.00           C  
HETATM   39  C24 UNL     1      -3.418  -0.783   0.435  1.00  0.00           C  
HETATM   40  O11 UNL     1      -3.262  -1.752   1.439  1.00  0.00           O  
HETATM   41  N4  UNL     1      -4.547  -0.736  -0.143  1.00  0.00           N  
HETATM   42  C25 UNL     1      -5.601  -1.628   0.210  1.00  0.00           C  
HETATM   43  C26 UNL     1      -6.820  -0.845   0.479  1.00  0.00           C  
HETATM   44  O12 UNL     1      -7.900  -1.417   0.749  1.00  0.00           O  
HETATM   45  O13 UNL     1      -6.783   0.527   0.436  1.00  0.00           O  
HETATM   46  C27 UNL     1      -5.829  -2.707  -0.823  1.00  0.00           C  
HETATM   47  C28 UNL     1      -6.924  -3.610  -0.295  1.00  0.00           C  
HETATM   48  O14 UNL     1      -6.158  -2.184  -2.066  1.00  0.00           O  
HETATM   49  H1  UNL     1       0.677  -2.860   4.916  1.00  0.00           H  
HETATM   50  H2  UNL     1       0.873  -1.377   4.009  1.00  0.00           H  
HETATM   51  H3  UNL     1      -0.533  -2.437   3.611  1.00  0.00           H  
HETATM   52  H4  UNL     1       2.410  -3.147   3.059  1.00  0.00           H  
HETATM   53  H5  UNL     1       1.129  -4.328   3.273  1.00  0.00           H  
HETATM   54  H6  UNL     1      -0.105  -3.755   1.432  1.00  0.00           H  
HETATM   55  H7  UNL     1       1.259  -4.577  -0.162  1.00  0.00           H  
HETATM   56  H8  UNL     1       1.980  -5.079   1.408  1.00  0.00           H  
HETATM   57  H9  UNL     1       2.706  -3.698   0.399  1.00  0.00           H  
HETATM   58  H10 UNL     1       0.761  -2.317  -0.378  1.00  0.00           H  
HETATM   59  H11 UNL     1       2.357  -2.609  -1.733  1.00  0.00           H  
HETATM   60  H12 UNL     1       4.056   0.487  -1.117  1.00  0.00           H  
HETATM   61  H13 UNL     1       4.834   1.115   0.907  1.00  0.00           H  
HETATM   62  H14 UNL     1       4.903  -0.450   1.550  1.00  0.00           H  
HETATM   63  H15 UNL     1       5.372  -2.208  -0.368  1.00  0.00           H  
HETATM   64  H16 UNL     1       4.979  -1.510  -2.001  1.00  0.00           H  
HETATM   65  H17 UNL     1       6.256   0.241  -2.969  1.00  0.00           H  
HETATM   66  H18 UNL     1       8.367   1.500  -3.024  1.00  0.00           H  
HETATM   67  H19 UNL     1       8.444   4.566  -0.883  1.00  0.00           H  
HETATM   68  H20 UNL     1       9.239   0.223   0.937  1.00  0.00           H  
HETATM   69  H21 UNL     1       7.158  -1.051   1.044  1.00  0.00           H  
HETATM   70  H22 UNL     1      -0.253   0.710   2.008  1.00  0.00           H  
HETATM   71  H23 UNL     1      -2.092   0.661   1.131  1.00  0.00           H  
HETATM   72  H24 UNL     1      -2.524   0.473  -1.863  1.00  0.00           H  
HETATM   73  H25 UNL     1      -1.357   1.570  -1.064  1.00  0.00           H  
HETATM   74  H26 UNL     1      -2.369   3.297   0.550  1.00  0.00           H  
HETATM   75  H27 UNL     1      -4.147   4.990   0.674  1.00  0.00           H  
HETATM   76  H28 UNL     1      -6.888   7.853  -0.326  1.00  0.00           H  
HETATM   77  H29 UNL     1      -6.499   2.740  -2.017  1.00  0.00           H  
HETATM   78  H30 UNL     1      -4.741   1.012  -2.197  1.00  0.00           H  
HETATM   79  H31 UNL     1      -2.655  -2.557   1.315  1.00  0.00           H  
HETATM   80  H32 UNL     1      -5.279  -2.191   1.139  1.00  0.00           H  
HETATM   81  H33 UNL     1      -6.013   1.065   0.845  1.00  0.00           H  
HETATM   82  H34 UNL     1      -4.904  -3.324  -0.884  1.00  0.00           H  
HETATM   83  H35 UNL     1      -6.733  -4.674  -0.562  1.00  0.00           H  
HETATM   84  H36 UNL     1      -7.932  -3.307  -0.629  1.00  0.00           H  
HETATM   85  H37 UNL     1      -6.900  -3.585   0.816  1.00  0.00           H  
HETATM   86  H38 UNL     1      -5.811  -1.245  -2.110  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3   52   53
CONECT    3    4    5   54
CONECT    4   55   56   57
CONECT    5    6   23   58
CONECT    6    7    7
CONECT    7    8    9
CONECT    8   59
CONECT    9   10   11   60
CONECT   10   61   62
CONECT   11   12   63   64
CONECT   12   13   13   22
CONECT   13   14   65
CONECT   14   15   15   66
CONECT   15   16   21
CONECT   16   17
CONECT   17   18   18   19   19
CONECT   17   20
CONECT   20   67
CONECT   21   22   22   68
CONECT   22   69
CONECT   23   24   25   25
CONECT   24   70
CONECT   25   26
CONECT   26   27   39   71
CONECT   27   28   72   73
CONECT   28   29   29   38
CONECT   29   30   74
CONECT   30   31   31   75
CONECT   31   32   37
CONECT   32   33
CONECT   33   34   34   35   35
CONECT   33   36
CONECT   36   76
CONECT   37   38   38   77
CONECT   38   78
CONECT   39   40   41   41
CONECT   40   79
CONECT   41   42
CONECT   42   43   46   80
CONECT   43   44   44   45
CONECT   45   81
CONECT   46   47   48   82
CONECT   47   83   84   85
CONECT   48   86
END

HMDB0029810
     RDKit          3D
Phytosulfokine b
 86 87  0  0  0  0  0  0  0  0999 V2000
    0.5358   -2.4029    3.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -3.2517    2.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895   -3.2245    1.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8165   -4.2346    0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -1.9707    0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596   -1.2756    0.6700 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8681   -1.0995   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182   -1.6157   -1.5868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1658   -0.3852   -0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4294    0.1728    0.8848 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2671   -1.2765   -0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5338   -0.5012   -0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8932    0.2105   -2.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0572    0.9354   -2.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8815    0.9163   -1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0626    1.6266   -1.0959 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1910    3.2443   -0.6460 S   0  0  0  0  0  6  0  0  0  0  0  0
    9.9758    3.4310    0.8169 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5743    3.7329   -0.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0866    4.1975   -1.5162 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5570    0.2082    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3712   -0.5127    0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293   -1.0472    0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5019   -0.2895    2.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1323   -0.8607   -0.0095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2513    0.0596    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323    1.0522   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4204    2.0371   -0.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723    3.1797   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865    4.1181    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4631    3.9919   -0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4997    4.8821   -0.6538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7074    6.1783   -1.6972 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.0771    5.9894   -3.0435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1935    6.3595   -1.9295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1610    7.6013   -0.9449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5599    2.8577   -1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6068    1.8789   -1.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177   -0.7834    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2620   -1.7525    1.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5466   -0.7362   -0.1427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6006   -1.6276    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8201   -0.8454    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8995   -1.4165    0.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7826    0.5274    0.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8290   -2.7075   -0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9242   -3.6105   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1583   -2.1837   -2.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770   -2.8604    4.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728   -1.3766    4.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334   -2.4370    3.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102   -3.1474    3.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1293   -4.3279    3.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050   -3.7552    1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589   -4.5773   -0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803   -5.0790    1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057   -3.6976    0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608   -2.3166   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566   -2.6089   -1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0557    0.4874   -1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344    1.1154    0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035   -0.4498    1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3716   -2.2079   -0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791   -1.5095   -2.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2556    0.2414   -2.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3673    1.5005   -3.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4437    4.5657   -0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2391    0.2226    0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1582   -1.0505    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527    0.7098    2.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924    0.6612    1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5237    0.4731   -1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572    1.5701   -1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693    3.2972    0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469    4.9905    0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8878    7.8532   -0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4986    2.7403   -2.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7406    1.0122   -2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550   -2.5567    1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2791   -2.1907    1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0129    1.0654    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9043   -3.3242   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7331   -4.6738   -0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9324   -3.3068   -0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9004   -3.5845    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8109   -1.2449   -2.1104 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 15 21  1  0
 21 22  2  0
  5 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  2  0
 33 36  1  0
 31 37  1  0
 37 38  2  0
 26 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 42 46  1  0
 46 47  1  0
 46 48  1  0
 22 12  1  0
 38 28  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  8 59  1  0
  9 60  1  0
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 13 65  1  0
 14 66  1  0
 20 67  1  0
 21 68  1  0
 22 69  1  0
 24 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 29 74  1  0
 30 75  1  0
 36 76  1  0
 37 77  1  0
 38 78  1  0
 40 79  1  0
 42 80  1  0
 45 81  1  0
 46 82  1  0
 47 83  1  0
 47 84  1  0
 47 85  1  0
 48 86  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Phytosulphokine b	Generator
2-[(2-{[2-({2-amino-1-hydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino)-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-[4-(sulfooxy)phenyl]propylidene)amino]-3-hydroxybutanoate	HMDB
2-[(2-{[2-({2-amino-1-hydroxy-3-[4-(sulphooxy)phenyl]propylidene}amino)-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-[4-(sulphooxy)phenyl]propylidene)amino]-3-hydroxybutanoate	HMDB
2-[(2-{[2-({2-amino-1-hydroxy-3-[4-(sulphooxy)phenyl]propylidene}amino)-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-[4-(sulphooxy)phenyl]propylidene)amino]-3-hydroxybutanoic acid	HMDB

Chemical Formula

C₂₈H₃₈N₄O₁₄S₂

Average Molecular Weight

718.75

Monoisotopic Molecular Weight

718.182593324

IUPAC Name

2-[(Z)-{2-[(Z)-{2-[(Z)-{2-amino-1-hydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino]-1-hydroxy-3-methylpentylidene}amino]-1-hydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino]-3-hydroxybutanoic acid

Traditional Name

2-[(Z)-{2-[(Z)-{2-[(Z)-{2-amino-1-hydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino]-1-hydroxy-3-methylpentylidene}amino]-1-hydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino]-3-hydroxybutanoic acid

CAS Registry Number

179667-63-1

SMILES

CCC(C)C(\N=C(/O)C(N)CC1=CC=C(OS(O)(=O)=O)C=C1)C(\O)=N\C(CC1=CC=C(OS(O)(=O)=O)C=C1)C(\O)=N\C(C(C)O)C(O)=O

InChI Identifier

InChI=1S/C28H38N4O14S2/c1-4-15(2)23(31-25(34)21(29)13-17-5-9-19(10-6-17)45-47(39,40)41)27(36)30-22(26(35)32-24(16(3)33)28(37)38)14-18-7-11-20(12-8-18)46-48(42,43)44/h5-12,15-16,21-24,33H,4,13-14,29H2,1-3H3,(H,30,36)(H,31,34)(H,32,35)(H,37,38)(H,39,40,41)(H,42,43,44)

InChI Key

GOHLMBHZKWPJQG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Phenylalanine or derivatives
Isoleucine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Phenylsulfate
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Arylsulfate
Amphetamine or derivatives
Phenoxy compound
Beta-hydroxy acid
Aralkylamine
Fatty amide
Hydroxy acid
N-acyl-amine
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Organic sulfuric acid or derivatives
Amino acid or derivatives
Secondary alcohol
Secondary carboxylic acid amide
Amino acid
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Alcohol
Primary aliphatic amine
Organonitrogen compound
Carbonyl group
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029810)
Cytoplasm (HMDB: HMDB0029810)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029810)

Source

Endogenous

Endogenous (HMDB: HMDB0029810)

Plant

Plant (HMDB: HMDB0029810)

Exogenous

Food

Food (HMDB: HMDB0029810)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0029810)

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
Water Solubility	0.062 g/L	ALOGPS
logP	-0.43	ALOGPS
logP	0.014	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	308.52 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	166.7 m³·mol⁻¹	ChemAxon
Polarizability	69.04 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	261.188	31661259
DarkChem	[M-H]-	251.008	31661259
DeepCCS	[M+H]+	266.061	30932474
DeepCCS	[M-H]-	264.166	30932474
DeepCCS	[M-2H]-	297.541	30932474
DeepCCS	[M+Na]+	271.794	30932474
AllCCS	[M+H]+	253.2	32859911
AllCCS	[M+H-H2O]+	252.8	32859911
AllCCS	[M+NH4]+	253.6	32859911
AllCCS	[M+Na]+	253.7	32859911
AllCCS	[M-H]-	242.9	32859911
AllCCS	[M+Na-2H]-	246.5	32859911
AllCCS	[M+HCOO]-	250.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phytosulfokine b	CCC(C)C(\N=C(/O)C(N)CC1=CC=C(OS(O)(=O)=O)C=C1)C(\O)=N\C(CC1=CC=C(OS(O)(=O)=O)C=C1)C(\O)=N\C(C(C)O)C(O)=O	7264.0	Standard polar	33892256
Phytosulfokine b	CCC(C)C(\N=C(/O)C(N)CC1=CC=C(OS(O)(=O)=O)C=C1)C(\O)=N\C(CC1=CC=C(OS(O)(=O)=O)C=C1)C(\O)=N\C(C(C)O)C(O)=O	4060.3	Standard non polar	33892256
Phytosulfokine b	CCC(C)C(\N=C(/O)C(N)CC1=CC=C(OS(O)(=O)=O)C=C1)C(\O)=N\C(CC1=CC=C(OS(O)(=O)=O)C=C1)C(\O)=N\C(C(C)O)C(O)=O	5639.3	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 - Phytosulfokine b GC-MS (Non-derivatized) - 70eV, Positive	splash10-00g1-9546068100-bae286e654ed102de23a	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytosulfokine b GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytosulfokine b GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytosulfokine b GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytosulfokine b GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytosulfokine b GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytosulfokine b GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytosulfokine b GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytosulfokine b GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytosulfokine b GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytosulfokine b GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytosulfokine b GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytosulfokine b GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytosulfokine b GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytosulfokine b GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytosulfokine b GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytosulfokine b GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytosulfokine b GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytosulfokine b GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytosulfokine b GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytosulfokine b GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytosulfokine b GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytosulfokine b GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytosulfokine b GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytosulfokine b GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	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 - Phytosulfokine b 10V, Positive-QTOF	splash10-0gb9-0435215900-efc4a6d999c9b4bcf372	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytosulfokine b 20V, Positive-QTOF	splash10-01b9-2956213000-f6a17590addec3c7326c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytosulfokine b 40V, Positive-QTOF	splash10-014i-4984000000-1e3ed685366437f8e3d1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytosulfokine b 10V, Negative-QTOF	splash10-06dj-0001009300-08bb8e5ac14ad459ef79	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytosulfokine b 20V, Negative-QTOF	splash10-0673-0102129000-ab1cfb7c772c49baf3f4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytosulfokine b 40V, Negative-QTOF	splash10-02l3-6649102000-46465836c7f71f64513a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytosulfokine b 10V, Positive-QTOF	splash10-0gb9-0054003900-53576b97281345324eba	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytosulfokine b 20V, Positive-QTOF	splash10-014i-1195022000-5b1e6f76e74c9d6bf2f1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytosulfokine b 40V, Positive-QTOF	splash10-014r-1941110000-dd7a8cf70363eb47cb9d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytosulfokine b 10V, Negative-QTOF	splash10-00kb-0023309300-5fb8cff9b593459b1c0e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytosulfokine b 20V, Negative-QTOF	splash10-0f96-0196014000-d686964e83eb4172727f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytosulfokine b 40V, Negative-QTOF	splash10-06xx-2291040000-b2b947915fe5c7c61284	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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

FDB001021

KNApSAcK ID

C00057159

Chemspider ID

28583438

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78062001

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Phytosulfokine b (HMDB0029810)

MOL for HMDB0029810 (Phytosulfokine b)

3D MOL for HMDB0029810 (Phytosulfokine b)

3D SDF for HMDB0029810 (Phytosulfokine b)

3D-SDF for HMDB0029810 (Phytosulfokine b)

PDB for HMDB0029810 (Phytosulfokine b)

3D PDB for HMDB0029810 (Phytosulfokine b)

SMILES for HMDB0029810 (Phytosulfokine b)

INCHI for HMDB0029810 (Phytosulfokine b)

Structure for HMDB0029810 (Phytosulfokine b)

3D Structure for HMDB0029810 (Phytosulfokine b)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra