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Showing metabocard for Caffeic acid sulfate (HMDB0304903)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-29 17:01:41 UTC
Update Date2022-09-22 18:34:38 UTC
HMDB IDHMDB0304903
Secondary Accession NumbersNone
Metabolite Identification
Common NameCaffeic acid sulfate
DescriptionCaffeic acid sulfate, also known as caffeate sulfate(2-), belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Caffeic acid sulfate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Caffeic acid sulfate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304903 (Caffeic acid sulfate)


  Mrv1652309292119022D          

 17 17  0  0  0  0            999 V2000
    1.4289    0.8250    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
    0.7145   -0.4125    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
    0.0000    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 S   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
   -1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 12  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
  3 17  1  0  0  0  0
M  CHG  2  16  -1  17  -1
M  END
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3D MOL for HMDB0304903 (Caffeic acid sulfate)

HMDB0304903
     RDKit          3D

 23 23  0  0  0  0  0  0  0  0999 V2000
    4.5877    0.4427   -0.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7797    1.2185    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2194    2.4370    0.6142 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496    0.8443    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9213   -0.3180   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5466   -0.7354   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206   -1.9888   -0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682   -2.4418   -0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0799   -1.7010   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3909   -2.1845   -0.0924 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.7640   -0.4671    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484    0.3033    0.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5830    1.3882   -0.0704 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.4354    0.9802   -1.5084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0289    1.3434    0.3069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9255    2.9231    0.0805 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.4742   -0.0140    0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1733    2.4638    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6402    1.5191    0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827   -0.9529   -0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882   -2.5948   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327   -3.4275   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781    0.9621    0.7887 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
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 11 17  2  0
 17  6  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
 17 23  1  0
M  CHG  2  10  -1  16  -1
M  END
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3D SDF for HMDB0304903 (Caffeic acid sulfate)


  Mrv1652309292119022D          

 17 17  0  0  0  0            999 V2000
    1.4289    0.8250    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
    0.7145   -0.4125    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
    0.0000    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 S   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
   -1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 12  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
  3 17  1  0  0  0  0
M  CHG  2  16  -1  17  -1
M  END
> <DATABASE_ID>
HMDB0304903

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)/p-2/b4-2+

> <INCHI_KEY>
VWQNTRNACRFUCQ-DUXPYHPUSA-L

> <FORMULA>
C9H6O7S

> <MOLECULAR_WEIGHT>
258.2

> <EXACT_MASS>
257.984520867

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
21.775363135455823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1E)-2-carboxyeth-1-en-1-yl]-2-(sulfooxy)benzen-1-olate

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
1.7036422703333334

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1118764564943535

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.302693997071975

> <JCHEM_PKA_STRONGEST_BASIC>
-4.407550401842358

> <JCHEM_POLAR_SURFACE_AREA>
126.79

> <JCHEM_REFRACTIVITY>
66.44210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1E)-2-carboxyeth-1-en-1-yl]-2-(sulfooxy)benzenolate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0304903 (Caffeic acid sulfate)

HMDB0304903
     RDKit          3D

 23 23  0  0  0  0  0  0  0  0999 V2000
    4.5877    0.4427   -0.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7797    1.2185    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2194    2.4370    0.6142 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496    0.8443    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9213   -0.3180   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5466   -0.7354   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206   -1.9888   -0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682   -2.4418   -0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0799   -1.7010   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3909   -2.1845   -0.0924 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.7640   -0.4671    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484    0.3033    0.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5830    1.3882   -0.0704 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.4354    0.9802   -1.5084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0289    1.3434    0.3069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9255    2.9231    0.0805 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.4742   -0.0140    0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1733    2.4638    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6402    1.5191    0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827   -0.9529   -0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882   -2.5948   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327   -3.4275   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781    0.9621    0.7887 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
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 11 17  2  0
 17  6  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
 17 23  1  0
M  CHG  2  10  -1  16  -1
M  END
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PDB for HMDB0304903 (Caffeic acid sulfate)

HEADER    PROTEIN                                 29-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   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  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   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  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0      -1.334  -2.310   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.874  -2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.206  -2.310   0.000  0.00  0.00           O-1
HETATM   17  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O-1
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   17                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    4   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17    3                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END
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3D PDB for HMDB0304903 (Caffeic acid sulfate)

COMPND    HMDB0304903
HETATM    1  O1  UNL     1       4.588   0.443  -0.397  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.780   1.219   0.125  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.219   2.437   0.614  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.350   0.844   0.225  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.921  -0.318  -0.240  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.547  -0.735  -0.171  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.221  -1.989  -0.698  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.068  -2.442  -0.663  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.080  -1.701  -0.118  1.00  0.00           C  
HETATM   10  O3  UNL     1      -3.391  -2.185  -0.092  1.00  0.00           O1-
HETATM   11  C8  UNL     1      -1.764  -0.467   0.402  1.00  0.00           C  
HETATM   12  O4  UNL     1      -2.748   0.303   0.956  1.00  0.00           O  
HETATM   13  S1  UNL     1      -3.583   1.388  -0.070  1.00  0.00           S  
HETATM   14  O5  UNL     1      -3.435   0.980  -1.508  1.00  0.00           O  
HETATM   15  O6  UNL     1      -5.029   1.343   0.307  1.00  0.00           O  
HETATM   16  O7  UNL     1      -2.925   2.923   0.081  1.00  0.00           O1-
HETATM   17  C9  UNL     1      -0.474  -0.014   0.367  1.00  0.00           C  
HETATM   18  H1  UNL     1       5.173   2.464   0.989  1.00  0.00           H  
HETATM   19  H2  UNL     1       1.640   1.519   0.680  1.00  0.00           H  
HETATM   20  H3  UNL     1       2.683  -0.953  -0.686  1.00  0.00           H  
HETATM   21  H4  UNL     1       0.988  -2.595  -1.132  1.00  0.00           H  
HETATM   22  H5  UNL     1      -1.333  -3.427  -1.076  1.00  0.00           H  
HETATM   23  H6  UNL     1      -0.278   0.962   0.789  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   18
CONECT    4    5    5   19
CONECT    5    6   20
CONECT    6    7    7   17
CONECT    7    8   21
CONECT    8    9    9   22
CONECT    9   10   11
CONECT   11   12   17   17
CONECT   12   13
CONECT   13   14   14   15   15
CONECT   13   16
CONECT   17   23
END
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SMILES for HMDB0304903 (Caffeic acid sulfate)

OC(=O)\C=C\C1=CC(OS([O-])(=O)=O)=C([O-])C=C1
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INCHI for HMDB0304903 (Caffeic acid sulfate)

InChI=1S/C9H8O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)/p-2/b4-2+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Caffeate sulfate(2-)ChEBI
Caffeate sulphate(2-)Generator
Caffeic acid sulfuric acid(2-)Generator
Caffeic acid sulphuric acid(2-)Generator
Caffeate sulfateGenerator
Caffeate sulphateGenerator
Caffeic acid sulfuric acidGenerator
Caffeic acid sulphuric acidGenerator
Caffeate 3-sulfate(2-)HMDB
Caffeate 3-sulphate(2-)HMDB
Caffeic acid 3-sulfuric acid(2-)HMDB
Caffeic acid 3-sulphuric acid(2-)HMDB
Caffeic acid sulfateChEBI
Chemical FormulaC9H6O7S
Average Molecular Weight258.2
Monoisotopic Molecular Weight257.984520867
IUPAC Name4-[(1E)-2-carboxyeth-1-en-1-yl]-2-(sulfooxy)benzen-1-olate
Traditional Name4-[(1E)-2-carboxyeth-1-en-1-yl]-2-(sulfooxy)benzenolate
CAS Registry NumberNot Available
SMILES
OC(=O)\C=C\C1=CC(OS([O-])(=O)=O)=C([O-])C=C1
InChI Identifier
InChI=1S/C9H8O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)/p-2/b4-2+
InChI KeyVWQNTRNACRFUCQ-DUXPYHPUSA-L
Chemical Taxonomy
Description Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassHydroxycinnamic acids and derivatives
Direct ParentCoumaric acids and derivatives
Alternative Parents
Substituents
  • Cinnamic acid
  • Coumaric acid or derivatives
  • Phenylsulfate
  • Arylsulfate
  • Phenoxy compound
  • Styrene
  • Phenoxide
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic sulfuric acid or derivatives
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic anion
  • 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
logP0.68ALOGPS
logP1.7ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)-2.3ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area126.79 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity66.44 m³·mol⁻¹ChemAxon
Polarizability21.78 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]+155.04132859911
AllCCS[M+H-H2O]+151.26132859911
AllCCS[M+Na]+159.56432859911
AllCCS[M+NH4]+158.55432859911
AllCCS[M-H]-144.46932859911
AllCCS[M+Na-2H]-144.46932859911
AllCCS[M+HCOO]-144.56832859911
DeepCCS[M+H]+152.05230932474
DeepCCS[M-H]-148.68930932474
DeepCCS[M-2H]-184.97830932474
DeepCCS[M+Na]+160.68630932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202212.1793 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.42 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1664.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid395.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid125.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid244.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid99.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid454.3 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 Acid582.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)148.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid982.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid355.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1374.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid291.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid321.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate576.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA268.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water198.7 seconds40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Caffeic acid sulfate,1TMS,isomer #1C[Si](C)(C)OC(=O)/C=C/C1=CC=C([O-])C(OS(=O)(=O)[O-])=C12242.5Semi standard non polar33892256
Caffeic acid sulfate,1TMS,isomer #1C[Si](C)(C)OC(=O)/C=C/C1=CC=C([O-])C(OS(=O)(=O)[O-])=C12271.3Standard non polar33892256
Caffeic acid sulfate,1TMS,isomer #1C[Si](C)(C)OC(=O)/C=C/C1=CC=C([O-])C(OS(=O)(=O)[O-])=C13132.2Standard polar33892256
Caffeic acid sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C([O-])C(OS(=O)(=O)[O-])=C12505.3Semi standard non polar33892256
Caffeic acid sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C([O-])C(OS(=O)(=O)[O-])=C12528.8Standard non polar33892256
Caffeic acid sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C([O-])C(OS(=O)(=O)[O-])=C13159.6Standard polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID58827263
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound122198225
PDB IDNot Available
ChEBI ID133740
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 ]