Showing metabocard for 4-Allylphenol sulfate (MMDBc0000714)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-12-10 18:53:21 UTC
Update Date2024-04-30 19:33:36 UTC
Metabolite IDMMDBc0000714
Metabolite Identification
Common Name4-Allylphenol sulfate
Description4-Allylphenol sulfate, also known as chavicol hydrogen sulfate or p-allylphenyl sulfate, belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. 4-Allylphenol sulfate has been identified in blood (PMID: 26561314 ).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f922c671ef0>


  Mrv1652306032021572D          

 14 14  0  0  0  0            999 V2000
 9998.5936 9999.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8795 9999.5653    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9997.466310000.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.290810000.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1614 9999.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.450010000.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.163210000.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.878510000.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.736510000.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.022110000.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.307510000.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3075 9999.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0220 9999.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7365 9999.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1 12  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f922c671ef0>

HMDB0170765
     RDKit          3D
4-Allylphenol sulfate
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.5729    1.8377    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9084    0.8733   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700   -0.4573    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945   -0.6399    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4882   -1.2340   -0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8797   -1.3868   -0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485   -0.9394    0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -1.0908    0.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928    0.1010   -0.0567 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.6579    0.4664   -1.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3966   -0.4157   -0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215    1.4969    0.8495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8650   -0.3433    1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020   -0.2060    1.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7625    2.7995   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283    1.6171    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5336    1.0490   -1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381   -1.2785   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0291   -0.4403    1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585   -1.5658   -1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081   -1.8597   -1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337    1.3284    1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866    0.0147    2.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113    0.2736    2.1728 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  2  0
 14  4  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f922c671ef0>


  Mrv1652306032021572D          

 14 14  0  0  0  0            999 V2000
 9998.5936 9999.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8795 9999.5653    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9997.466310000.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.290810000.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1614 9999.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.450010000.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.163210000.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.878510000.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.736510000.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.022110000.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.307510000.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3075 9999.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0220 9999.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7365 9999.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1 12  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000714

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O4S/c1-2-3-8-4-6-9(7-5-8)13-14(10,11)12/h2,4-7H,1,3H2,(H,10,11,12)

> <INCHI_KEY>
KFDHKOFCRYUXLA-UHFFFAOYSA-N

> <FORMULA>
C9H10O4S

> <MOLECULAR_WEIGHT>
214.24

> <EXACT_MASS>
214.029979976

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.30370112243623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
2.292937881

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8963618921446104

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
52.318

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.52e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f922c671ef0>

HMDB0170765
     RDKit          3D
4-Allylphenol sulfate
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.5729    1.8377    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9084    0.8733   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700   -0.4573    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945   -0.6399    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4882   -1.2340   -0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8797   -1.3868   -0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485   -0.9394    0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -1.0908    0.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928    0.1010   -0.0567 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.6579    0.4664   -1.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3966   -0.4157   -0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215    1.4969    0.8495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8650   -0.3433    1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020   -0.2060    1.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7625    2.7995   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283    1.6171    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5336    1.0490   -1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381   -1.2785   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0291   -0.4403    1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585   -1.5658   -1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081   -1.8597   -1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337    1.3284    1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866    0.0147    2.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113    0.2736    2.1728 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  2  0
 14  4  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
M  END
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PDB for #<Metabolite:0x00007f922c671ef0>

HEADER    PROTEIN                                 03-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-20         0                                  
HETATM    1  O   UNK     0    8664.0418665.084   0.000  0.00  0.00           O+0
HETATM    2  S   UNK     0    8662.7088665.855   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0    8661.9378667.187   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0    8663.4768667.187   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8661.3688665.080   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8669.3738668.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8670.7058667.394   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8672.0408668.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8668.0418667.394   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8666.7088668.164   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8665.3748667.394   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8665.3748665.854   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8666.7088665.084   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8668.0418665.854   0.000  0.00  0.00           C+0
CONECT    1    2   12                                                       
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
CONECT    6    7    9                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9   10   14    6                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13    1                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for #<Metabolite:0x00007f922c671ef0>

COMPND    HMDB0170765
HETATM    1  C1  UNL     1       3.573   1.838   0.186  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.908   0.873  -0.472  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.670  -0.457   0.153  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.195  -0.640   0.215  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.488  -1.234  -0.811  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.880  -1.387  -0.720  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.549  -0.939   0.412  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.907  -1.091   0.504  1.00  0.00           O  
HETATM    9  S1  UNL     1      -3.993   0.101  -0.057  1.00  0.00           S  
HETATM   10  O2  UNL     1      -3.658   0.466  -1.487  1.00  0.00           O  
HETATM   11  O3  UNL     1      -5.397  -0.416  -0.009  1.00  0.00           O  
HETATM   12  O4  UNL     1      -3.922   1.497   0.850  1.00  0.00           O  
HETATM   13  C8  UNL     1      -0.865  -0.343   1.449  1.00  0.00           C  
HETATM   14  C9  UNL     1       0.502  -0.206   1.326  1.00  0.00           C  
HETATM   15  H1  UNL     1       3.762   2.800  -0.227  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.928   1.617   1.181  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.534   1.049  -1.471  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.138  -1.278  -0.429  1.00  0.00           H  
HETATM   19  H5  UNL     1       3.029  -0.440   1.205  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.059  -1.566  -1.673  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.408  -1.860  -1.546  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.834   1.328   1.828  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.387   0.015   2.351  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.011   0.274   2.173  1.00  0.00           H  
CONECT    1    2    2   15   16
CONECT    2    3   17
CONECT    3    4   18   19
CONECT    4    5    5   14
CONECT    5    6   20
CONECT    6    7    7   21
CONECT    7    8   13
CONECT    8    9
CONECT    9   10   10   11   11
CONECT    9   12
CONECT   12   22
CONECT   13   14   14   23
CONECT   14   24
END
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SMILES for #<Metabolite:0x00007f922c671ef0>

OS(=O)(=O)OC1=CC=C(CC=C)C=C1
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INCHI for #<Metabolite:0x00007f922c671ef0>

InChI=1S/C9H10O4S/c1-2-3-8-4-6-9(7-5-8)13-14(10,11)12/h2,4-7H,1,3H2,(H,10,11,12)
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Synonyms
ValueSource
4-Allylphenyl hydrogen sulfateChEBI
Chavicol sulfateChEBI
p-Allylphenyl hydrogen sulfateChEBI
p-Allylphenyl sulfateChEBI
4-Allylphenyl hydrogen sulfuric acidGenerator
4-Allylphenyl hydrogen sulphateGenerator
4-Allylphenyl hydrogen sulphuric acidGenerator
Chavicol sulfuric acidGenerator
Chavicol sulphateGenerator
Chavicol sulphuric acidGenerator
p-Allylphenyl hydrogen sulfuric acidGenerator
p-Allylphenyl hydrogen sulphateGenerator
p-Allylphenyl hydrogen sulphuric acidGenerator
p-Allylphenyl sulfuric acidGenerator
p-Allylphenyl sulphateGenerator
p-Allylphenyl sulphuric acidGenerator
4-Allylphenol sulfuric acidGenerator
4-Allylphenol sulphateGenerator
4-Allylphenol sulphuric acidGenerator
Chavicol hydrogen sulfuric acidHMDB
Chavicol hydrogen sulphateHMDB
Chavicol hydrogen sulphuric acidHMDB
4-AllylphenolsulfateHMDB
4-AllylphenolsulphateHMDB
4-Allylphenol sulfateChEBI
Molecular FormulaC9H10O4S
Average Mass214.24
Monoisotopic Mass214.029979976
IUPAC Name[4-(prop-2-en-1-yl)phenyl]oxidanesulfonic acid
Traditional Name[4-(prop-2-en-1-yl)phenyl]oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OS(=O)(=O)OC1=CC=C(CC=C)C=C1
InChI Identifier
InChI=1S/C9H10O4S/c1-2-3-8-4-6-9(7-5-8)13-14(10,11)12/h2,4-7H,1,3H2,(H,10,11,12)
InChI KeyKFDHKOFCRYUXLA-UHFFFAOYSA-N