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Showing metabocard for Paracetamol sulfate (HMDB0059911)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2013-03-15 15:57:54 UTC
Update Date2020-11-09 23:21:29 UTC
HMDB IDHMDB0059911
Secondary Accession Numbers
  • HMDB59911
Metabolite Identification
Common NameParacetamol sulfate
DescriptionParacetamol sulfate, also known as paracetamol sulfuric acid or 4-acetaminophen sulfate, is classified as a phenylsulfate. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Paracetamol sulfate is considered a slightly soluble (in water), acidic compound. Paracetamol sulfate is a metabolite of paracetamol, a common drug used for the relief of pain as an antipyretic. After paracetamol is absorbed from the gastrointestinal tract, it forms paracetamol sulfate by conjugation with sulfuric acid. Paracetamol sulfate can be found in both plasma and urine (PMID: 15127815 ).
Structure
Data?1563865990
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059911 (Paracetamol sulfate)


  Mrv0541 03151309012D          

 15 15  0  0  0  0            999 V2000
    0.0000   -0.8250    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
    0.7145    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   -0.4125    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 N   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
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.4750    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
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  4  8  1  0  0  0  0
  5  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  6  4  1  0  0  0  0
 10  7  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 11 14  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
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3D MOL for HMDB0059911 (Paracetamol sulfate)

HMDB0059911
     RDKit          3D
Paracetamol sulfate
 24 24  0  0  0  0  0  0  0  0999 V2000
   -4.4389    0.5218   -0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3914   -0.5517   -1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9330   -1.4260   -1.9729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1639   -0.4860   -0.7479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697   -0.4168   -0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4890    0.8729    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400    1.0683    0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6679    0.0457    0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265    0.2816    1.4230 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2256    0.8378    0.4703 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.6369    1.5089   -0.7212 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9957    1.8855    1.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1911   -0.4511    0.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344   -1.2001    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611   -1.3874   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    0.3907   -1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9899    1.4969   -1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6948    0.4412    0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8321   -1.5529   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2243    1.6471    0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493    2.0560    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6848   -1.1472   -0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427   -2.0228    0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1706   -2.4124   -0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  8 14  1  0
 14 15  2  0
 15  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
 13 22  1  0
 14 23  1  0
 15 24  1  0
M  END
Download

3D SDF for HMDB0059911 (Paracetamol sulfate)


  Mrv0541 03151309012D          

 15 15  0  0  0  0            999 V2000
    0.0000   -0.8250    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
    0.7145    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   -0.4125    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 N   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
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.4750    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
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  4  8  1  0  0  0  0
  5  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  6  4  1  0  0  0  0
 10  7  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 11 14  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059911

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC1=CC=C(OS(O)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO5S/c1-6(10)9-7-2-4-8(5-3-7)14-15(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)

> <INCHI_KEY>
IGTYILLPRJOVFY-UHFFFAOYSA-N

> <FORMULA>
C8H9NO5S

> <MOLECULAR_WEIGHT>
231.226

> <EXACT_MASS>
231.020143093

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.881919602519464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-acetamidophenyl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.00

> <JCHEM_LOGP>
0.43207751533333316

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.646799532483463

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.161248732776465

> <JCHEM_PKA_STRONGEST_BASIC>
-4.389386392364714

> <JCHEM_POLAR_SURFACE_AREA>
92.7

> <JCHEM_REFRACTIVITY>
52.8937

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetaminophen sulfate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0059911 (Paracetamol sulfate)

HMDB0059911
     RDKit          3D
Paracetamol sulfate
 24 24  0  0  0  0  0  0  0  0999 V2000
   -4.4389    0.5218   -0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3914   -0.5517   -1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9330   -1.4260   -1.9729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1639   -0.4860   -0.7479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697   -0.4168   -0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4890    0.8729    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400    1.0683    0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6679    0.0457    0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265    0.2816    1.4230 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2256    0.8378    0.4703 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.6369    1.5089   -0.7212 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9957    1.8855    1.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1911   -0.4511    0.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344   -1.2001    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611   -1.3874   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    0.3907   -1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9899    1.4969   -1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6948    0.4412    0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8321   -1.5529   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2243    1.6471    0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493    2.0560    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6848   -1.1472   -0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427   -2.0228    0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1706   -2.4124   -0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  8 14  1  0
 14 15  2  0
 15  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
 13 22  1  0
 14 23  1  0
 15 24  1  0
M  END
Download

PDB for HMDB0059911 (Paracetamol sulfate)

HEADER    PROTEIN                                 15-MAR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAR-13         0                                  
HETATM    1  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.000   3.080   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.540  -4.620   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.540  -4.620   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0       0.000  -4.620   0.000  0.00  0.00           S+0
HETATM   15  O   UNK     0       0.000  -6.160   0.000  0.00  0.00           O+0
CONECT    1   11    2    5                                                  
CONECT    2    1    6                                                       
CONECT    3    4    5                                                       
CONECT    4    3    8    6                                                  
CONECT    5    3    1                                                       
CONECT    6    2    4                                                       
CONECT    7   10    8    9                                                  
CONECT    8    4    7                                                       
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    1   14                                                       
CONECT   12   14                                                            
CONECT   13   14                                                            
CONECT   14   11   12   13   15                                             
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
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3D PDB for HMDB0059911 (Paracetamol sulfate)

COMPND    HMDB0059911
HETATM    1  C1  UNL     1      -4.439   0.522  -0.835  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.391  -0.552  -1.205  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.933  -1.426  -1.973  1.00  0.00           O  
HETATM    4  N1  UNL     1      -2.164  -0.486  -0.748  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.870  -0.417  -0.266  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.489   0.873   0.216  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.740   1.068   0.755  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.668   0.046   0.861  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.927   0.282   1.423  1.00  0.00           O  
HETATM   10  S1  UNL     1       4.226   0.838   0.470  1.00  0.00           S  
HETATM   11  O3  UNL     1       3.637   1.509  -0.721  1.00  0.00           O  
HETATM   12  O4  UNL     1       4.996   1.886   1.231  1.00  0.00           O  
HETATM   13  O5  UNL     1       5.191  -0.451   0.072  1.00  0.00           O  
HETATM   14  C7  UNL     1       1.334  -1.200   0.409  1.00  0.00           C  
HETATM   15  C8  UNL     1       0.061  -1.387  -0.145  1.00  0.00           C  
HETATM   16  H1  UNL     1      -5.359   0.391  -1.418  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.990   1.497  -1.111  1.00  0.00           H  
HETATM   18  H3  UNL     1      -4.695   0.441   0.230  1.00  0.00           H  
HETATM   19  H4  UNL     1      -1.832  -1.553  -1.535  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.224   1.647   0.119  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.049   2.056   1.136  1.00  0.00           H  
HETATM   22  H7  UNL     1       4.685  -1.147  -0.403  1.00  0.00           H  
HETATM   23  H8  UNL     1       2.043  -2.023   0.477  1.00  0.00           H  
HETATM   24  H9  UNL     1      -0.171  -2.412  -0.490  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3    4
CONECT    4    5   19
CONECT    5    6    6   15
CONECT    6    7   20
CONECT    7    8    8   21
CONECT    8    9   14
CONECT    9   10
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   22
CONECT   14   15   15   23
CONECT   15   24
END
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SMILES for HMDB0059911 (Paracetamol sulfate)

CC(=O)NC1=CC=C(OS(O)(=O)=O)C=C1
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INCHI for HMDB0059911 (Paracetamol sulfate)

InChI=1S/C8H9NO5S/c1-6(10)9-7-2-4-8(5-3-7)14-15(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Acetaminophen sulfateChEBI
Acetaminophen sulfateChEBI
Acetaminophen sulfate esterChEBI
N-(4-(Sulfooxy)phenyl)acetamideChEBI
N-Acetyl-4-aminophenol sulfateChEBI
4-Acetaminophen sulfuric acidGenerator
4-Acetaminophen sulphateGenerator
4-Acetaminophen sulphuric acidGenerator
Acetaminophen sulfuric acidGenerator
Acetaminophen sulphateGenerator
Acetaminophen sulphuric acidGenerator
Acetaminophen sulfuric acid esterGenerator
Acetaminophen sulphate esterGenerator
Acetaminophen sulphuric acid esterGenerator
N-(4-(Sulphooxy)phenyl)acetamideGenerator
N-Acetyl-4-aminophenol sulfuric acidGenerator
N-Acetyl-4-aminophenol sulphateGenerator
N-Acetyl-4-aminophenol sulphuric acidGenerator
Paracetamol sulfuric acidGenerator
Paracetamol sulphateGenerator
Paracetamol sulphuric acidGenerator
Acetaminophen sulfate ester, monopotassium saltHMDB
Acetaminophen-sulfateHMDB
Chemical FormulaC8H9NO5S
Average Molecular Weight231.226
Monoisotopic Molecular Weight231.020143093
IUPAC Name(4-acetamidophenyl)oxidanesulfonic acid
Traditional Nameacetaminophen sulfate
CAS Registry Number10066-90-7
SMILES
CC(=O)NC1=CC=C(OS(O)(=O)=O)C=C1
InChI Identifier
InChI=1S/C8H9NO5S/c1-6(10)9-7-2-4-8(5-3-7)14-15(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)
InChI KeyIGTYILLPRJOVFY-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
  • Monocyclic benzene moiety
  • Sulfuric acid monoester
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Carboximidic acid
  • Carboximidic acid derivative
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
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
Water Solubility1.54 g/LALOGPS
logP-1ALOGPS
logP0.43ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)-2.2ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area92.7 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity52.89 m³·mol⁻¹ChemAxon
Polarizability20.88 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
DarkChem[M+H]+153.22731661259
DarkChem[M-H]-148.76131661259
DeepCCS[M+H]+148.6830932474
DeepCCS[M-H]-146.31130932474
DeepCCS[M-2H]-179.46930932474
DeepCCS[M+Na]+154.76230932474
AllCCS[M+H]+149.832859911
AllCCS[M+H-H2O]+145.932859911
AllCCS[M+NH4]+153.332859911
AllCCS[M+Na]+154.332859911
AllCCS[M-H]-145.532859911
AllCCS[M+Na-2H]-146.032859911
AllCCS[M+HCOO]-146.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Paracetamol sulfateCC(=O)NC1=CC=C(OS(O)(=O)=O)C=C13465.0Standard polar33892256
Paracetamol sulfateCC(=O)NC1=CC=C(OS(O)(=O)=O)C=C12040.1Standard non polar33892256
Paracetamol sulfateCC(=O)NC1=CC=C(OS(O)(=O)=O)C=C12264.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Paracetamol sulfate,1TMS,isomer #1CC(=O)NC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C12249.0Semi standard non polar33892256
Paracetamol sulfate,1TMS,isomer #1CC(=O)NC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C12032.9Standard non polar33892256
Paracetamol sulfate,1TMS,isomer #1CC(=O)NC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C13182.3Standard polar33892256
Paracetamol sulfate,1TMS,isomer #2CC(=O)N(C1=CC=C(OS(=O)(=O)O)C=C1)[Si](C)(C)C2046.2Semi standard non polar33892256
Paracetamol sulfate,1TMS,isomer #2CC(=O)N(C1=CC=C(OS(=O)(=O)O)C=C1)[Si](C)(C)C2062.1Standard non polar33892256
Paracetamol sulfate,1TMS,isomer #2CC(=O)N(C1=CC=C(OS(=O)(=O)O)C=C1)[Si](C)(C)C3158.2Standard polar33892256
Paracetamol sulfate,2TMS,isomer #1CC(=O)N(C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C2034.2Semi standard non polar33892256
Paracetamol sulfate,2TMS,isomer #1CC(=O)N(C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C2156.1Standard non polar33892256
Paracetamol sulfate,2TMS,isomer #1CC(=O)N(C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C2748.4Standard polar33892256
Paracetamol sulfate,1TBDMS,isomer #1CC(=O)NC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12531.5Semi standard non polar33892256
Paracetamol sulfate,1TBDMS,isomer #1CC(=O)NC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12277.7Standard non polar33892256
Paracetamol sulfate,1TBDMS,isomer #1CC(=O)NC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C13182.5Standard polar33892256
Paracetamol sulfate,1TBDMS,isomer #2CC(=O)N(C1=CC=C(OS(=O)(=O)O)C=C1)[Si](C)(C)C(C)(C)C2304.7Semi standard non polar33892256
Paracetamol sulfate,1TBDMS,isomer #2CC(=O)N(C1=CC=C(OS(=O)(=O)O)C=C1)[Si](C)(C)C(C)(C)C2296.3Standard non polar33892256
Paracetamol sulfate,1TBDMS,isomer #2CC(=O)N(C1=CC=C(OS(=O)(=O)O)C=C1)[Si](C)(C)C(C)(C)C3142.0Standard polar33892256
Paracetamol sulfate,2TBDMS,isomer #1CC(=O)N(C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C2506.1Semi standard non polar33892256
Paracetamol sulfate,2TBDMS,isomer #1CC(=O)N(C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C2647.5Standard non polar33892256
Paracetamol sulfate,2TBDMS,isomer #1CC(=O)N(C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C2836.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Paracetamol sulfate GC-MS (Non-derivatized) - 70eV, Positivesplash10-052u-1910000000-4ee58d86bf185f4616272017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Paracetamol sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Paracetamol sulfate 30V, Negative-QTOFsplash10-0zfr-0900000000-e731643a05f5427567f12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Paracetamol sulfate 10V, Negative-QTOFsplash10-001i-0390000000-41312f788daeda96d0f72021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paracetamol sulfate 10V, Positive-QTOFsplash10-001i-0190000000-5bad922abf676bb4b1f02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paracetamol sulfate 20V, Positive-QTOFsplash10-0f89-1940000000-7efc6683f5827c5c7a282016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paracetamol sulfate 40V, Positive-QTOFsplash10-0hb9-4920000000-f9c40a12b34dc5c8873f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paracetamol sulfate 10V, Negative-QTOFsplash10-001i-0290000000-32990649c8c1c547530d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paracetamol sulfate 20V, Negative-QTOFsplash10-0zgr-0920000000-ed846e515158c2272d362016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paracetamol sulfate 40V, Negative-QTOFsplash10-0a59-2900000000-b2669c115f7c413a29b12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paracetamol sulfate 10V, Positive-QTOFsplash10-001i-0090000000-41b26b39cbaf3b0b38922021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paracetamol sulfate 20V, Positive-QTOFsplash10-03e9-0590000000-26641e23c9dcddcb76132021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paracetamol sulfate 40V, Positive-QTOFsplash10-0ab9-5900000000-2a172babe0a834347b842021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paracetamol sulfate 10V, Negative-QTOFsplash10-001i-0090000000-a676e48f5ae5cb64b8622021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paracetamol sulfate 20V, Negative-QTOFsplash10-001i-0390000000-65b15a8f0c50919c10d12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paracetamol sulfate 40V, Negative-QTOFsplash10-067i-9200000000-4944d5e803f353d85e2f2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue Locations
  • Kidney
  • Liver
  • Placenta
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified138.6 umol/mmol creatinineAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound83939
PDB IDNot Available
ChEBI ID32635
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. Jensen LS, Valentine J, Milne RW, Evans AM: The quantification of paracetamol, paracetamol glucuronide and paracetamol sulphate in plasma and urine using a single high-performance liquid chromatography assay. J Pharm Biomed Anal. 2004 Feb 18;34(3):585-93. [PubMed:15127815 ]
  2. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]