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Showing metabocard for Bergaptol sulfate (HMDB0240482)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2019-10-08 18:38:35 UTC
Update Date2022-03-07 03:18:17 UTC
HMDB IDHMDB0240482
Secondary Accession NumbersNone
Metabolite Identification
Common NameBergaptol sulfate
DescriptionBergaptol sulfate belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. Based on a literature review very few articles have been published on Bergaptol sulfate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240482 (Bergaptol sulfate)


  Mrv1652310081920382D          

 19 21  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130    1.6500    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    0.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  2  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12 10  2  0  0  0  0
 16  4  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  2  0  0  0  0
 19 15  2  0  0  0  0
 19 18  1  0  0  0  0
M  END
Download

3D MOL for HMDB0240482 (Bergaptol sulfate)

HMDB0240482
     RDKit          3D
Bergaptol sulfate
 25 27  0  0  0  0  0  0  0  0999 V2000
    4.1824   -2.2287    1.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0967   -1.7634    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220   -2.5995    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9695   -2.0031   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7863   -0.6351   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491    0.0034   -0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826   -0.7413   -1.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6665   -1.3548   -0.1878 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.9754   -0.7178   -0.5697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7863   -2.8302   -0.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3814   -1.1254    1.4627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4827    1.3833   -0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528    2.2964   -0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917    3.5597   -0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951    3.4053   -0.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5465    2.1447   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907    1.4905    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    0.1219    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297   -0.4658    0.8127 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2566   -3.6666    0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826   -2.6062   -0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060   -0.2946    1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112    2.0594   -1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634    4.4602   -0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733    2.1077    0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19  2  1  0
 18  5  1  0
 16 12  2  0
  3 20  1  0
  4 21  1  0
 11 22  1  0
 13 23  1  0
 14 24  1  0
 17 25  1  0
M  END
Download

3D SDF for HMDB0240482 (Bergaptol sulfate)


  Mrv1652310081920382D          

 19 21  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130    1.6500    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    0.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  2  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12 10  2  0  0  0  0
 16  4  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  2  0  0  0  0
 19 15  2  0  0  0  0
 19 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240482

> <DATABASE_NAME>
hmdb

> <SMILES>
OS(=O)(=O)OC1=C2C=COC2=CC2=C1C=CC(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C11H6O7S/c12-10-2-1-6-9(17-10)5-8-7(3-4-16-8)11(6)18-19(13,14)15/h1-5H,(H,13,14,15)

> <INCHI_KEY>
MUJRAVJMPBKDAH-UHFFFAOYSA-N

> <FORMULA>
C11H6O7S

> <MOLECULAR_WEIGHT>
282.22

> <EXACT_MASS>
281.983423707

$$$$
Download

3D-SDF for HMDB0240482 (Bergaptol sulfate)

HMDB0240482
     RDKit          3D
Bergaptol sulfate
 25 27  0  0  0  0  0  0  0  0999 V2000
    4.1824   -2.2287    1.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0967   -1.7634    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220   -2.5995    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9695   -2.0031   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7863   -0.6351   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491    0.0034   -0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826   -0.7413   -1.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6665   -1.3548   -0.1878 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.9754   -0.7178   -0.5697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7863   -2.8302   -0.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3814   -1.1254    1.4627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4827    1.3833   -0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528    2.2964   -0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917    3.5597   -0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951    3.4053   -0.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5465    2.1447   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907    1.4905    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    0.1219    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297   -0.4658    0.8127 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2566   -3.6666    0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826   -2.6062   -0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060   -0.2946    1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112    2.0594   -1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634    4.4602   -0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733    2.1077    0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19  2  1  0
 18  5  1  0
 16 12  2  0
  3 20  1  0
  4 21  1  0
 11 22  1  0
 13 23  1  0
 14 24  1  0
 17 25  1  0
M  END
Download

PDB for HMDB0240482 (Bergaptol sulfate)

HEADER    PROTEIN                                 08-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-19         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.466   4.326   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.371   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000   7.700   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.104   8.264   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.564   5.596   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       5.466   1.834   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.000   1.540   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   19  S   UNK     0       1.334   6.930   0.000  0.00  0.00           S+0
CONECT    1    2    6                                                       
CONECT    2    1   10                                                       
CONECT    3    4    7                                                       
CONECT    4    3   16                                                       
CONECT    5    8    9                                                       
CONECT    6    1    9   11                                                  
CONECT    7    3    8   11                                                  
CONECT    8    5    7   16                                                  
CONECT    9    5    6   17                                                  
CONECT   10    2   12   17                                                  
CONECT   11    6    7   18                                                  
CONECT   12   10                                                            
CONECT   13   19                                                            
CONECT   14   19                                                            
CONECT   15   19                                                            
CONECT   16    4    8                                                       
CONECT   17    9   10                                                       
CONECT   18   11   19                                                       
CONECT   19   13   14   15   18                                             
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END
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3D PDB for HMDB0240482 (Bergaptol sulfate)

COMPND    HMDB0240482
HETATM    1  O1  UNL     1       4.182  -2.229   1.230  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.097  -1.763   0.785  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.122  -2.599   0.286  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.969  -2.003  -0.178  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.786  -0.635  -0.152  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.349   0.003  -0.606  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.383  -0.741  -1.123  1.00  0.00           O  
HETATM    8  S1  UNL     1      -2.666  -1.355  -0.188  1.00  0.00           S  
HETATM    9  O3  UNL     1      -3.975  -0.718  -0.570  1.00  0.00           O  
HETATM   10  O4  UNL     1      -2.786  -2.830  -0.442  1.00  0.00           O  
HETATM   11  O5  UNL     1      -2.381  -1.125   1.463  1.00  0.00           O  
HETATM   12  C6  UNL     1      -0.483   1.383  -0.557  1.00  0.00           C  
HETATM   13  C7  UNL     1      -1.453   2.296  -0.916  1.00  0.00           C  
HETATM   14  C8  UNL     1      -0.992   3.560  -0.612  1.00  0.00           C  
HETATM   15  O6  UNL     1       0.195   3.405  -0.097  1.00  0.00           O  
HETATM   16  C9  UNL     1       0.546   2.145  -0.040  1.00  0.00           C  
HETATM   17  C10 UNL     1       1.691   1.491   0.416  1.00  0.00           C  
HETATM   18  C11 UNL     1       1.818   0.122   0.365  1.00  0.00           C  
HETATM   19  O7  UNL     1       2.930  -0.466   0.813  1.00  0.00           O  
HETATM   20  H1  UNL     1       2.257  -3.667   0.262  1.00  0.00           H  
HETATM   21  H2  UNL     1       0.183  -2.606  -0.575  1.00  0.00           H  
HETATM   22  H3  UNL     1      -2.806  -0.295   1.777  1.00  0.00           H  
HETATM   23  H4  UNL     1      -2.411   2.059  -1.360  1.00  0.00           H  
HETATM   24  H5  UNL     1      -1.563   4.460  -0.795  1.00  0.00           H  
HETATM   25  H6  UNL     1       2.473   2.108   0.812  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   19
CONECT    3    4    4   20
CONECT    4    5   21
CONECT    5    6    6   18
CONECT    6    7   12
CONECT    7    8
CONECT    8    9    9   10   10
CONECT    8   11
CONECT   11   22
CONECT   12   13   16   16
CONECT   13   14   14   23
CONECT   14   15   24
CONECT   15   16
CONECT   16   17
CONECT   17   18   18   25
CONECT   18   19
END
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SMILES for HMDB0240482 (Bergaptol sulfate)

OS(=O)(=O)OC1=C2C=COC2=CC2=C1C=CC(=O)O2
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INCHI for HMDB0240482 (Bergaptol sulfate)

InChI=1S/C11H6O7S/c12-10-2-1-6-9(17-10)5-8-7(3-4-16-8)11(6)18-19(13,14)15/h1-5H,(H,13,14,15)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Bergaptol sulfuric acidGenerator
Bergaptol sulphateGenerator
Bergaptol sulphuric acidGenerator
{7-oxo-7H-furo[3,2-g]chromen-4-yl}oxidanesulfonateHMDB
{7-oxo-7H-furo[3,2-g]chromen-4-yl}oxidanesulphonateHMDB
{7-oxo-7H-furo[3,2-g]chromen-4-yl}oxidanesulphonic acidHMDB
Chemical FormulaC11H6O7S
Average Molecular Weight282.22
Monoisotopic Molecular Weight281.983423707
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
OS(=O)(=O)OC1=C2C=COC2=CC2=C1C=CC(=O)O2
InChI Identifier
InChI=1S/C11H6O7S/c12-10-2-1-6-9(17-10)5-8-7(3-4-16-8)11(6)18-19(13,14)15/h1-5H,(H,13,14,15)
InChI KeyMUJRAVJMPBKDAH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassFuranocoumarins
Direct ParentPsoralens
Alternative Parents
Substituents
  • Psoralen
  • Benzopyran
  • Arylsulfate
  • 1-benzopyran
  • Benzofuran
  • Pyranone
  • Pyran
  • Sulfuric acid monoester
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Furan
  • Organic sulfuric acid or derivatives
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+154.96830932474
DeepCCS[M-H]-152.57330932474
DeepCCS[M-2H]-185.61930932474
DeepCCS[M+Na]+161.00230932474
AllCCS[M+H]+159.832859911
AllCCS[M+H-H2O]+156.432859911
AllCCS[M+NH4]+163.032859911
AllCCS[M+Na]+163.932859911
AllCCS[M-H]-152.032859911
AllCCS[M+Na-2H]-151.432859911
AllCCS[M+HCOO]-150.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.6.22 minutes32390414
Predicted by Siyang on May 30, 202212.4965 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.34 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1619.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid409.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid141.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid240.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid104.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid396.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid500.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)131.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid983.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid351.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1302.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid289.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid280.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate434.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA281.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water136.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Bergaptol sulfateOS(=O)(=O)OC1=C2C=COC2=CC2=C1C=CC(=O)O24244.6Standard polar33892256
Bergaptol sulfateOS(=O)(=O)OC1=C2C=COC2=CC2=C1C=CC(=O)O22179.7Standard non polar33892256
Bergaptol sulfateOS(=O)(=O)OC1=C2C=COC2=CC2=C1C=CC(=O)O22479.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Bergaptol sulfate,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC1=C2C=COC2=CC2=C1C=CC(=O)O22601.4Semi standard non polar33892256
Bergaptol sulfate,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC1=C2C=COC2=CC2=C1C=CC(=O)O22523.2Standard non polar33892256
Bergaptol sulfate,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC1=C2C=COC2=CC2=C1C=CC(=O)O23836.4Standard polar33892256
Bergaptol sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=C2C=COC2=CC2=C1C=CC(=O)O22871.3Semi standard non polar33892256
Bergaptol sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=C2C=COC2=CC2=C1C=CC(=O)O22802.9Standard non polar33892256
Bergaptol sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=C2C=COC2=CC2=C1C=CC(=O)O23773.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Bergaptol sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bergaptol sulfate 10V, Positive-QTOFsplash10-001i-0090000000-e363237017417100e28d2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bergaptol sulfate 20V, Positive-QTOFsplash10-0udi-0090000000-2e5a86e101fa40f235c92021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bergaptol sulfate 40V, Positive-QTOFsplash10-0pe9-0950000000-01aa8cd33154bdbf022a2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bergaptol sulfate 10V, Negative-QTOFsplash10-001i-0090000000-a630514daa2029d70acc2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bergaptol sulfate 20V, Negative-QTOFsplash10-001i-0090000000-a630514daa2029d70acc2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bergaptol sulfate 40V, Negative-QTOFsplash10-0udi-0390000000-c6d3da03308a0a8aa9772021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB093671
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102520045
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available