Hmdb loader

Showing metabocard for p-Coumaric acid sulfate (HMDB0125166)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2017-09-13 00:16:34 UTC
Update Date2020-11-09 23:30:19 UTC
HMDB IDHMDB0125166
Secondary Accession NumbersNone
Metabolite Identification
Common Namep-Coumaric acid sulfate
Descriptionp-Coumaric acid sulfate (CAS: 376374-66-2) is an endogenous phenolic acid metabolite. p-Coumaric acid sulfate was found to be elevated in rat urine after whole rye consumption which makes this compound a potential urinary biomarker of whole grain intake (PMID: 26862900 ). BioTransformer predicts that p-coumaric acid sulfate is a product of p-coumaric acid metabolism via a 4-O-sulfation-of-phenolic-compound reaction catalyzed by sulfotransferase 1A3 (P0DMM9) and sulfotransferase enzymes (PMID: 30612223 ).
Structure
Data?1563874940
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0125166 (p-Coumaric acid sulfate)


  Mrv1652303102017012D          

 16 16  0  0  0  0            999 V2000
10000.014610000.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7294 9999.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.014610001.2359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8713 9999.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.156710000.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4423 9999.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4423 9999.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1567 9998.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8713 9999.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3002 9999.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.585610000.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.2971 9998.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0114 9999.1737    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9995.4243 9999.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.5985 9999.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7278 9998.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  4  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
Download

3D MOL for HMDB0125166 (p-Coumaric acid sulfate)

HMDB0125166
     RDKit          3D
p-Coumaric acid sulfate
 24 24  0  0  0  0  0  0  0  0999 V2000
   -5.2231   -1.3698   -1.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5292   -0.5690   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1904    0.4481   -0.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801   -0.7482   -0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3261    0.0585    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913    0.0016    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2089    0.9253    0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1611    0.8942    1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8238   -0.1205    0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -0.1916    0.6130 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2462    0.6051   -0.4581 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.2121    1.4242    0.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612    1.4617   -1.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925   -0.5242   -1.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057   -1.0678   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1791   -0.9890   -0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9197    1.4096   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6214   -1.5586   -1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8647    0.8728    0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884    1.7003    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    1.6178    1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5934   -0.6845   -2.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7493   -1.8651   -0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376   -1.7310   -1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
  9 15  1  0
 15 16  2  0
 16  6  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  7 20  1  0
  8 21  1  0
 14 22  1  0
 15 23  1  0
 16 24  1  0
M  END
Download

3D SDF for HMDB0125166 (p-Coumaric acid sulfate)


  Mrv1652303102017012D          

 16 16  0  0  0  0            999 V2000
10000.014610000.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7294 9999.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.014610001.2359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8713 9999.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.156710000.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4423 9999.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4423 9999.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1567 9998.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8713 9999.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3002 9999.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.585610000.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.2971 9998.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0114 9999.1737    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9995.4243 9999.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.5985 9999.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7278 9998.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  4  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0125166

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)\C=C\C1=CC=C(OS(O)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O6S/c10-9(11)6-3-7-1-4-8(5-2-7)15-16(12,13)14/h1-6H,(H,10,11)(H,12,13,14)/b6-3+

> <INCHI_KEY>
OYDCCWNLILCHDJ-ZZXKWVIFSA-N

> <FORMULA>
C9H8O6S

> <MOLECULAR_WEIGHT>
244.22

> <EXACT_MASS>
244.004159152

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
21.73435060599172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-[4-(sulfooxy)phenyl]prop-2-enoic acid

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
1.357207592

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.3056247735411333

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2078418703411202

> <JCHEM_POLAR_SURFACE_AREA>
100.89999999999999

> <JCHEM_REFRACTIVITY>
55.032599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-[4-(sulfooxy)phenyl]prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0125166 (p-Coumaric acid sulfate)

HMDB0125166
     RDKit          3D
p-Coumaric acid sulfate
 24 24  0  0  0  0  0  0  0  0999 V2000
   -5.2231   -1.3698   -1.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5292   -0.5690   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1904    0.4481   -0.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801   -0.7482   -0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3261    0.0585    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913    0.0016    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2089    0.9253    0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1611    0.8942    1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8238   -0.1205    0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -0.1916    0.6130 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2462    0.6051   -0.4581 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.2121    1.4242    0.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612    1.4617   -1.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925   -0.5242   -1.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057   -1.0678   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1791   -0.9890   -0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9197    1.4096   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6214   -1.5586   -1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8647    0.8728    0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884    1.7003    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    1.6178    1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5934   -0.6845   -2.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7493   -1.8651   -0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376   -1.7310   -1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
  9 15  1  0
 15 16  2  0
 16  6  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  7 20  1  0
  8 21  1  0
 14 22  1  0
 15 23  1  0
 16 24  1  0
M  END
Download

PDB for HMDB0125166 (p-Coumaric acid sulfate)

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0    8666.6948667.435   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8668.0288666.666   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0    8666.6948668.974   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0    8662.6938666.664   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8661.3598667.434   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8660.0268666.664   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8660.0268665.124   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8661.3598664.354   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8662.6938665.124   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8665.3608666.665   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8664.0268667.434   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0    8656.0218664.354   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0    8657.3558665.124   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0    8658.1258666.462   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    8656.5848666.462   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0    8658.6928664.354   0.000  0.00  0.00           O+0
CONECT    1    2    3   10                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    5    9   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    1   11                                                       
CONECT   11   10    4                                                       
CONECT   12   13                                                            
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13    7                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END
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3D PDB for HMDB0125166 (p-Coumaric acid sulfate)

COMPND    HMDB0125166
HETATM    1  O1  UNL     1      -5.223  -1.370  -1.380  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.529  -0.569  -0.704  1.00  0.00           C  
HETATM    3  O2  UNL     1      -5.190   0.448  -0.053  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.080  -0.748  -0.639  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.326   0.058   0.049  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.891   0.002   0.201  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.209   0.925   0.965  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.161   0.894   1.127  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.824  -0.120   0.477  1.00  0.00           C  
HETATM   10  O3  UNL     1       3.216  -0.192   0.613  1.00  0.00           O  
HETATM   11  S1  UNL     1       4.246   0.605  -0.458  1.00  0.00           S  
HETATM   12  O4  UNL     1       5.212   1.424   0.345  1.00  0.00           O  
HETATM   13  O5  UNL     1       3.461   1.462  -1.410  1.00  0.00           O  
HETATM   14  O6  UNL     1       5.092  -0.524  -1.378  1.00  0.00           O  
HETATM   15  C8  UNL     1       1.206  -1.068  -0.295  1.00  0.00           C  
HETATM   16  C9  UNL     1      -0.179  -0.989  -0.424  1.00  0.00           C  
HETATM   17  H1  UNL     1      -4.920   1.410  -0.045  1.00  0.00           H  
HETATM   18  H2  UNL     1      -2.621  -1.559  -1.167  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.865   0.873   0.569  1.00  0.00           H  
HETATM   20  H4  UNL     1      -0.788   1.700   1.451  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.699   1.618   1.726  1.00  0.00           H  
HETATM   22  H6  UNL     1       4.593  -0.684  -2.218  1.00  0.00           H  
HETATM   23  H7  UNL     1       1.749  -1.865  -0.802  1.00  0.00           H  
HETATM   24  H8  UNL     1      -0.638  -1.731  -1.026  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   17
CONECT    4    5    5   18
CONECT    5    6   19
CONECT    6    7    7   16
CONECT    7    8   20
CONECT    8    9    9   21
CONECT    9   10   15
CONECT   10   11
CONECT   11   12   12   13   13
CONECT   11   14
CONECT   14   22
CONECT   15   16   16   23
CONECT   16   24
END
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SMILES for HMDB0125166 (p-Coumaric acid sulfate)

OC(=O)\C=C\C1=CC=C(OS(O)(=O)=O)C=C1
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INCHI for HMDB0125166 (p-Coumaric acid sulfate)

InChI=1S/C9H8O6S/c10-9(11)6-3-7-1-4-8(5-2-7)15-16(12,13)14/h1-6H,(H,10,11)(H,12,13,14)/b6-3+
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-(Sulfooxy)benzeneacrylic acidChEBI
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p-(Sulphooxy)-cinnamic acidChEBI
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p-(Sulphooxy)-cinnamateGenerator
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p-Coumarate sulfateGenerator
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p-Coumaric acid sulfuric acidGenerator
p-Coumaric acid sulphuric acidGenerator
(2E)-3-[4-(Sulfooxy)phenyl]prop-2-enoateHMDB
(2E)-3-[4-(Sulphooxy)phenyl]prop-2-enoateHMDB
(2E)-3-[4-(Sulphooxy)phenyl]prop-2-enoic acidHMDB
p-Sulfoxycinnamic acidHMDB
p-SulfoxycinnamateHMDB
p-SulphoxycinnamateHMDB
p-Sulphoxycinnamic acidHMDB
(e)-3-(4-Sulfooxyphenyl)prop-2-enoateHMDB
(e)-3-(4-Sulphooxyphenyl)prop-2-enoateHMDB
(e)-3-(4-Sulphooxyphenyl)prop-2-enoic acidHMDB
(2E)-3-[4-(Sulfooxy)phenyl]-2-propenoic acidHMDB
(2E)-3-[4-(Sulfooxy)phenyl]prop-2-enoic acidHMDB
3-[4-(Sulfooxy)phenyl]-2-propenoic acidHMDB
4-Hydroxycinnamic acid sulfateHMDB
4-Hydroxycinnamic acid sulphateHMDB
Coumaric acid sulfateHMDB
Coumaric acid sulphateHMDB
Coumaric acid-O-sulfateHMDB
Coumaric acid-O-sulphateHMDB
p-Coumaric acid sulphateHMDB
p-trans-Coumaric acid sulfateHMDB
p-trans-Coumaric acid sulphateHMDB
p-Coumaric acid sulfateHMDB
Chemical FormulaC9H8O6S
Average Molecular Weight244.22
Monoisotopic Molecular Weight244.004159152
IUPAC Name(2E)-3-[4-(sulfooxy)phenyl]prop-2-enoic acid
Traditional Name(2E)-3-[4-(sulfooxy)phenyl]prop-2-enoic acid
CAS Registry Number151481-49-1
SMILES
OC(=O)\C=C\C1=CC=C(OS(O)(=O)=O)C=C1
InChI Identifier
InChI=1S/C9H8O6S/c10-9(11)6-3-7-1-4-8(5-2-7)15-16(12,13)14/h1-6H,(H,10,11)(H,12,13,14)/b6-3+
InChI KeyOYDCCWNLILCHDJ-ZZXKWVIFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassCinnamic acids
Direct ParentCinnamic acids
Alternative Parents
Substituents
  • Cinnamic acid
  • Phenylsulfate
  • Arylsulfate
  • Phenoxy compound
  • Styrene
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Monocyclic benzene moiety
  • Organic sulfuric acid or derivatives
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP-0.45ALOGPS
logP1.36ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)-2.2ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area100.9 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity55.03 m³·mol⁻¹ChemAxon
Polarizability21.73 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
DeepCCS[M+H]+155.23230932474
DeepCCS[M-H]-152.87430932474
DeepCCS[M-2H]-185.91530932474
DeepCCS[M+Na]+161.32530932474
AllCCS[M+H]+151.532859911
AllCCS[M+H-H2O]+147.732859911
AllCCS[M+NH4]+155.032859911
AllCCS[M+Na]+156.132859911
AllCCS[M-H]-146.832859911
AllCCS[M+Na-2H]-147.132859911
AllCCS[M+HCOO]-147.432859911

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, 2022.5.17 minutes32390414
Predicted by Siyang on May 30, 202211.2418 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.76 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1465.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid331.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid109.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid197.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid96.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid353.5 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 Acid385.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)136.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid906.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid347.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1155.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid225.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid281.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate483.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA221.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water128.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
p-Coumaric acid sulfateOC(=O)\C=C\C1=CC=C(OS(O)(=O)=O)C=C14091.1Standard polar33892256
p-Coumaric acid sulfateOC(=O)\C=C\C1=CC=C(OS(O)(=O)=O)C=C11927.3Standard non polar33892256
p-Coumaric acid sulfateOC(=O)\C=C\C1=CC=C(OS(O)(=O)=O)C=C12283.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
p-Coumaric acid sulfate,1TMS,isomer #1C[Si](C)(C)OC(=O)/C=C/C1=CC=C(OS(=O)(=O)O)C=C12316.4Semi standard non polar33892256
p-Coumaric acid sulfate,1TMS,isomer #2C[Si](C)(C)OS(=O)(=O)OC1=CC=C(/C=C/C(=O)O)C=C12362.3Semi standard non polar33892256
p-Coumaric acid sulfate,2TMS,isomer #1C[Si](C)(C)OC(=O)/C=C/C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C12316.2Semi standard non polar33892256
p-Coumaric acid sulfate,2TMS,isomer #1C[Si](C)(C)OC(=O)/C=C/C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C12314.8Standard non polar33892256
p-Coumaric acid sulfate,2TMS,isomer #1C[Si](C)(C)OC(=O)/C=C/C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C13003.8Standard polar33892256
p-Coumaric acid sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(OS(=O)(=O)O)C=C12611.2Semi standard non polar33892256
p-Coumaric acid sulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(/C=C/C(=O)O)C=C12633.7Semi standard non polar33892256
p-Coumaric acid sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12843.6Semi standard non polar33892256
p-Coumaric acid sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12832.5Standard non polar33892256
p-Coumaric acid sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C13081.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - p-Coumaric acid sulfate GC-MS (1 TMS) - 70eV, Positivesplash10-00g0-7391000000-bc201a71a132975def112017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - p-Coumaric acid sulfate GC-MS (Non-derivatized) - 70eV, Positivesplash10-02du-1930000000-3d315c3620eb789149d82017-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - p-Coumaric acid sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - p-Coumaric acid 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 - p-Coumaric acid sulfate 10V, Negative-QTOFsplash10-03dl-0940000000-fbb46379c85b55e3ed0c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Coumaric acid sulfate 30V, Negative-QTOFsplash10-014i-0900000000-c807c3402a792fb5c9c72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Coumaric acid sulfate 30V, Negative-QTOFsplash10-014i-0900000000-7dfb031dd66f2f93fd552021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Coumaric acid sulfate 10V, Negative-QTOFsplash10-03dl-0940000000-2fc6870eecc42a60801c2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Coumaric acid sulfate 10V, Positive-QTOFsplash10-004i-0190000000-19dd364ad88ddbb9db312019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Coumaric acid sulfate 20V, Positive-QTOFsplash10-002b-0940000000-2b3b871ba7a5cf24decc2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Coumaric acid sulfate 40V, Positive-QTOFsplash10-0f79-9500000000-af136c2da6ca0b33e4da2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Coumaric acid sulfate 10V, Negative-QTOFsplash10-0006-0190000000-cc7126b9fa36790786b82019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Coumaric acid sulfate 20V, Negative-QTOFsplash10-044m-0940000000-1b9d6de3829c9378ebde2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Coumaric acid sulfate 40V, Negative-QTOFsplash10-00kb-2900000000-0ec900596fffebf912a52019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Coumaric acid sulfate 10V, Negative-QTOFsplash10-0006-0090000000-e0264036c945f3b958c72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Coumaric acid sulfate 20V, Negative-QTOFsplash10-0006-0490000000-d929eb453a459e4f242f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Coumaric acid sulfate 40V, Negative-QTOFsplash10-0002-5900000000-eb9f4cc9a4bbe250928e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Coumaric acid sulfate 10V, Positive-QTOFsplash10-004i-0190000000-faaabde50e3c72325b252021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Coumaric acid sulfate 20V, Positive-QTOFsplash10-054k-0490000000-c85b169c2a0a99e139272021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Coumaric acid sulfate 40V, Positive-QTOFsplash10-0fc0-0900000000-e7d68ea3024fdbaf3b442021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDFDB084080
KNApSAcK IDC00056286
Chemspider ID4797737
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6070438
PDB IDNot Available
ChEBI ID144380
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. Ounnas F, Prive F, Salen P, Gaci N, Tottey W, Calani L, Bresciani L, Lopez-Gutierrez N, Hazane-Puch F, Laporte F, Brugere JF, Del Rio D, Demeilliers C, de Lorgeril M: Whole Rye Consumption Improves Blood and Liver n-3 Fatty Acid Profile and Gut Microbiota Composition in Rats. PLoS One. 2016 Feb 10;11(2):e0148118. doi: 10.1371/journal.pone.0148118. eCollection 2016. [PubMed:26862900 ]
  2. Djoumbou-Feunang Y, Fiamoncini J, Gil-de-la-Fuente A, Greiner R, Manach C, Wishart DS: BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identification. J Cheminform. 2019 Jan 5;11(1):2. doi: 10.1186/s13321-018-0324-5. [PubMed:30612223 ]
  3. Koistinen VM (2019). Effects of Food Processing and Gut Microbial Metabolism on Whole Grain Phytochemicals: A Metabolomics Approach. In Publications of the University of Eastern Finland. Dissertations in Health Sciences., no 510 (pp. 26-58). University of Eastern Finland. [ISBN:978-952-61-3088-0 ]