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Showing metabocard for 4-Allylpyrocatechol sulfate (HMDB0304934)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-29 23:12:25 UTC
Update Date2021-09-29 23:12:25 UTC
HMDB IDHMDB0304934
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Allylpyrocatechol sulfate
Description4-Allylpyrocatechol sulfate belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Based on a literature review a significant number of articles have been published on 4-Allylpyrocatechol sulfate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304934 (4-Allylpyrocatechol sulfate)


  Mrv1652309302101132D          

 15 15  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
   -0.0000   -1.6500    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   -0.0000    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
    0.0000   -0.0000    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
    0.0000    0.8250    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0304934 (4-Allylpyrocatechol sulfate)

HMDB0304934
     RDKit          3D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -4.4872    0.3757   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4288   -0.3750   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5158   -0.7874    0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1382   -0.2948    0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484    0.9386    0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5486    1.4200    0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381    0.6393   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7446    1.0817   -0.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168    0.7591    0.8179 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.9136    1.9596    0.8836 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4673    0.4078    2.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9397   -0.5605    0.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786   -0.5987   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3856   -1.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180   -1.0435   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1468    0.6736   -0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7350    0.7242    0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2102   -0.7049   -1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4651   -1.9147    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910   -0.4860    1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4592    1.5169    1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341    2.3916    1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2824   -0.4280   -0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642   -2.2808   -1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842   -2.0281   -0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  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
  7 13  1  0
 13 14  1  0
 13 15  2  0
 15  4  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
 12 23  1  0
 14 24  1  0
 15 25  1  0
M  END
Download

3D SDF for HMDB0304934 (4-Allylpyrocatechol sulfate)


  Mrv1652309302101132D          

 15 15  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
   -0.0000   -1.6500    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   -0.0000    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
    0.0000   -0.0000    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
    0.0000    0.8250    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304934

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(OS(O)(=O)=O)C=CC(CC=C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O5S/c1-2-3-7-4-5-9(8(10)6-7)14-15(11,12)13/h2,4-6,10H,1,3H2,(H,11,12,13)

> <INCHI_KEY>
USWXDXYEVISELK-UHFFFAOYSA-N

> <FORMULA>
C9H10O5S

> <MOLECULAR_WEIGHT>
230.23

> <EXACT_MASS>
230.024894596

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
20.96839845435661

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-hydroxy-4-(prop-2-en-1-yl)phenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
2.639372559333333

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.108769184961979

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.092958357813413

> <JCHEM_PKA_STRONGEST_BASIC>
-4.420408545186995

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
54.29890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-hydroxy-4-(prop-2-en-1-yl)phenyl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304934 (4-Allylpyrocatechol sulfate)

HMDB0304934
     RDKit          3D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -4.4872    0.3757   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4288   -0.3750   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5158   -0.7874    0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1382   -0.2948    0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484    0.9386    0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5486    1.4200    0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381    0.6393   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7446    1.0817   -0.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168    0.7591    0.8179 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.9136    1.9596    0.8836 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4673    0.4078    2.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9397   -0.5605    0.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786   -0.5987   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3856   -1.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180   -1.0435   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1468    0.6736   -0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7350    0.7242    0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2102   -0.7049   -1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4651   -1.9147    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910   -0.4860    1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4592    1.5169    1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341    2.3916    1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2824   -0.4280   -0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642   -2.2808   -1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842   -2.0281   -0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  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
  7 13  1  0
 13 14  1  0
 13 15  2  0
 15  4  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
 12 23  1  0
 14 24  1  0
 15 25  1  0
M  END
Download

PDB for HMDB0304934 (4-Allylpyrocatechol sulfate)

HEADER    PROTEIN                                 30-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-SEP-21         0                                  
HETATM    1  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   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       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   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  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.770   5.954   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.770   3.286   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   15  S   UNK     0      -0.000   4.620   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    7                                                       
CONECT    4    5    7                                                       
CONECT    5    4    9                                                       
CONECT    6    7    8                                                       
CONECT    7    3    4    6                                                  
CONECT    8    6    9   10                                                  
CONECT    9    5    8   14                                                  
CONECT   10    8                                                            
CONECT   11   15                                                            
CONECT   12   15                                                            
CONECT   13   15                                                            
CONECT   14    9   15                                                       
CONECT   15   11   12   13   14                                             
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
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3D PDB for HMDB0304934 (4-Allylpyrocatechol sulfate)

COMPND    HMDB0304934
HETATM    1  C1  UNL     1      -4.487   0.376  -0.173  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.429  -0.375  -0.401  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.516  -0.787   0.694  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.138  -0.295   0.450  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.748   0.939   0.926  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.549   1.420   0.705  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.438   0.639  -0.000  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.745   1.082  -0.244  1.00  0.00           O  
HETATM    9  S1  UNL     1       4.017   0.759   0.818  1.00  0.00           S  
HETATM   10  O2  UNL     1       4.914   1.960   0.884  1.00  0.00           O  
HETATM   11  O3  UNL     1       3.467   0.408   2.175  1.00  0.00           O  
HETATM   12  O4  UNL     1       4.940  -0.560   0.310  1.00  0.00           O  
HETATM   13  C8  UNL     1       1.079  -0.599  -0.489  1.00  0.00           C  
HETATM   14  O5  UNL     1       2.000  -1.386  -1.208  1.00  0.00           O  
HETATM   15  C9  UNL     1      -0.218  -1.043  -0.250  1.00  0.00           C  
HETATM   16  H1  UNL     1      -5.147   0.674  -0.964  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.735   0.724   0.828  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.210  -0.705  -1.407  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.465  -1.915   0.649  1.00  0.00           H  
HETATM   20  H5  UNL     1      -2.891  -0.486   1.686  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.459   1.517   1.466  1.00  0.00           H  
HETATM   22  H7  UNL     1       0.834   2.392   1.087  1.00  0.00           H  
HETATM   23  H8  UNL     1       5.282  -0.428  -0.617  1.00  0.00           H  
HETATM   24  H9  UNL     1       1.664  -2.281  -1.535  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.484  -2.028  -0.646  1.00  0.00           H  
CONECT    1    2    2   16   17
CONECT    2    3   18
CONECT    3    4   19   20
CONECT    4    5    5   15
CONECT    5    6   21
CONECT    6    7    7   22
CONECT    7    8   13
CONECT    8    9
CONECT    9   10   10   11   11
CONECT    9   12
CONECT   12   23
CONECT   13   14   15   15
CONECT   14   24
CONECT   15   25
END
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SMILES for HMDB0304934 (4-Allylpyrocatechol sulfate)

OC1=C(OS(O)(=O)=O)C=CC(CC=C)=C1
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INCHI for HMDB0304934 (4-Allylpyrocatechol sulfate)

InChI=1S/C9H10O5S/c1-2-3-7-4-5-9(8(10)6-7)14-15(11,12)13/h2,4-6,10H,1,3H2,(H,11,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Allylpyrocatechol sulfuric acidGenerator
4-Allylpyrocatechol sulphateGenerator
4-Allylpyrocatechol sulphuric acidGenerator
Chemical FormulaC9H10O5S
Average Molecular Weight230.23
Monoisotopic Molecular Weight230.024894596
IUPAC Name[2-hydroxy-4-(prop-2-en-1-yl)phenyl]oxidanesulfonic acid
Traditional Name[2-hydroxy-4-(prop-2-en-1-yl)phenyl]oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OC1=C(OS(O)(=O)=O)C=CC(CC=C)=C1
InChI Identifier
InChI=1S/C9H10O5S/c1-2-3-7-4-5-9(8(10)6-7)14-15(11,12)13/h2,4-6,10H,1,3H2,(H,11,12,13)
InChI KeyUSWXDXYEVISELK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
Sub ClassArylsulfates
Direct ParentPhenylsulfates
Alternative Parents
Substituents
  • Phenylsulfate
  • Phenoxy compound
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
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
logP-0.11ALOGPS
logP2.64ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)-2.1ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity54.3 m³·mol⁻¹ChemAxon
Polarizability20.97 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+150.07932859911
AllCCS[M+H-H2O]+146.11532859911
AllCCS[M+Na]+154.82632859911
AllCCS[M+NH4]+153.76432859911
AllCCS[M-H]-144.40532859911
AllCCS[M+Na-2H]-144.81332859911
AllCCS[M+HCOO]-145.35332859911
DeepCCS[M+H]+150.00930932474
DeepCCS[M-H]-147.65130932474
DeepCCS[M-2H]-180.77330932474
DeepCCS[M+Na]+156.10230932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202213.4651 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.95 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1657.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid403.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid145.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid264.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid157.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid512.1 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 Acid652.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)102.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1120.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid429.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1392.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid313.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid381.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate486.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA244.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water58.0 seconds40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Allylpyrocatechol sulfate,1TMS,isomer #1C=CCC1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C11934.4Semi standard non polar33892256
4-Allylpyrocatechol sulfate,1TMS,isomer #1C=CCC1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C11932.2Standard non polar33892256
4-Allylpyrocatechol sulfate,1TMS,isomer #1C=CCC1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C12785.7Standard polar33892256
4-Allylpyrocatechol sulfate,1TMS,isomer #2C=CCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C11881.5Semi standard non polar33892256
4-Allylpyrocatechol sulfate,1TMS,isomer #2C=CCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C11918.4Standard non polar33892256
4-Allylpyrocatechol sulfate,1TMS,isomer #2C=CCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C12801.5Standard polar33892256
4-Allylpyrocatechol sulfate,2TMS,isomer #1C=CCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C11934.8Semi standard non polar33892256
4-Allylpyrocatechol sulfate,2TMS,isomer #1C=CCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C12053.4Standard non polar33892256
4-Allylpyrocatechol sulfate,2TMS,isomer #1C=CCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C12556.6Standard polar33892256
4-Allylpyrocatechol sulfate,1TBDMS,isomer #1C=CCC1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C12173.6Semi standard non polar33892256
4-Allylpyrocatechol sulfate,1TBDMS,isomer #1C=CCC1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C12181.1Standard non polar33892256
4-Allylpyrocatechol sulfate,1TBDMS,isomer #1C=CCC1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C12897.8Standard polar33892256
4-Allylpyrocatechol sulfate,1TBDMS,isomer #2C=CCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C12137.5Semi standard non polar33892256
4-Allylpyrocatechol sulfate,1TBDMS,isomer #2C=CCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C12176.6Standard non polar33892256
4-Allylpyrocatechol sulfate,1TBDMS,isomer #2C=CCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C12859.6Standard polar33892256
4-Allylpyrocatechol sulfate,2TBDMS,isomer #1C=CCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C12418.0Semi standard non polar33892256
4-Allylpyrocatechol sulfate,2TBDMS,isomer #1C=CCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C12570.0Standard non polar33892256
4-Allylpyrocatechol sulfate,2TBDMS,isomer #1C=CCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C12711.3Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Allylpyrocatechol sulfate 10V, Positive-QTOFsplash10-001i-0090000000-934d65e2c4e7cb8a8c132021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Allylpyrocatechol sulfate 20V, Positive-QTOFsplash10-001i-1920000000-4faca057e7fe20bb64e12021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Allylpyrocatechol sulfate 40V, Positive-QTOFsplash10-0kau-6900000000-50eae84b9c351afc525d2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Allylpyrocatechol sulfate 10V, Negative-QTOFsplash10-004i-0090000000-7ff466a921b23733ea842021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Allylpyrocatechol sulfate 20V, Negative-QTOFsplash10-004j-6390000000-88690d440059a427ba852021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Allylpyrocatechol sulfate 40V, Negative-QTOFsplash10-0002-9000000000-b7b791d398880cd902a62021-10-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID95679294
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound155342006
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 References
  1. Correia MSP, Jain A, Alotaibi W, Young Tie Yang P, Rodriguez-Mateos A, Globisch D: Comparative dietary sulfated metabolome analysis reveals unknown metabolic interactions of the gut microbiome and the human host. Free Radic Biol Med. 2020 Nov 20;160:745-754. doi: 10.1016/j.freeradbiomed.2020.09.006. Epub 2020 Sep 11. [PubMed:32927015 ]