Hmdb loader

Showing metabocard for 3,5-Dihydroxycinnamic acid sulfate (HMDB0240449)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2019-10-07 19:22:49 UTC
Update Date2022-03-07 03:18:16 UTC
HMDB IDHMDB0240449
Secondary Accession NumbersNone
Metabolite Identification
Common Name3,5-Dihydroxycinnamic acid sulfate
Description3,5-Dihydroxycinnamic acid sulfate belongs to the class of organic compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated. Based on a literature review very few articles have been published on 3,5-Dihydroxycinnamic acid sulfate.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240449 (3,5-Dihydroxycinnamic acid sulfate)


  Mrv1652310071921222D          

 19 19  0  0  0  0            999 V2000
    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    0.8250    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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   -0.4125    0.0000 O   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   -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  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
    0.0000    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 16  8  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18  1  1  0  0  0  0
 19  2  1  0  0  0  0
M  END
Download

3D MOL for HMDB0240449 (3,5-Dihydroxycinnamic acid sulfate)

HMDB0240449
     RDKit          3D
3,5-Dihydroxycinnamic acid sulfate
 25 25  0  0  0  0  0  0  0  0999 V2000
    4.7942    0.0200    0.3456 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483   -0.7100   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6123   -1.7676   -1.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064   -0.4630   -0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475    0.5441    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7306    0.8540    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397    1.9250    1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1032    2.2059    1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5228    3.2959    1.8166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9807    1.4258    0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221    0.3727   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082   -0.4268   -1.1494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1377   -1.8009   -0.4409 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.2767   -2.2998    0.6995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4954   -1.4081    0.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458   -3.0444   -1.5649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624    0.0961   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6787   -2.6534   -0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0222   -1.1352   -0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7944    1.1865    0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9575    2.5047    1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709    3.0847    2.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459    1.6715    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0901   -2.7052   -2.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300   -0.7723   -1.0041 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  1  0
  8 10  2  0
 10 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
  9 22  1  0
 10 23  1  0
 16 24  1  0
 17 25  1  0
M  END
Download

3D SDF for HMDB0240449 (3,5-Dihydroxycinnamic acid sulfate)


  Mrv1652310071921222D          

 19 19  0  0  0  0            999 V2000
    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    0.8250    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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   -0.4125    0.0000 O   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   -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  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
    0.0000    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 16  8  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18  1  1  0  0  0  0
 19  2  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240449

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O7S/c10-7-3-6(1-2-9(11)12)4-8(5-7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)/b2-1+

> <INCHI_KEY>
KTPBHOMURDURSV-OWOJBTEDSA-N

> <FORMULA>
C9H8O7S

> <MOLECULAR_WEIGHT>
260.22

> <EXACT_MASS>
259.999073772

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
22.63494593692795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-[3-hydroxy-5-(sulfooxy)phenyl]prop-2-enoic acid

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
1.0536422703333332

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1037386011359613

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.308360968852819

> <JCHEM_PKA_STRONGEST_BASIC>
-6.043202307709447

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

> <JCHEM_REFRACTIVITY>
57.01350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-[3-hydroxy-5-(sulfooxy)phenyl]prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0240449 (3,5-Dihydroxycinnamic acid sulfate)

HMDB0240449
     RDKit          3D
3,5-Dihydroxycinnamic acid sulfate
 25 25  0  0  0  0  0  0  0  0999 V2000
    4.7942    0.0200    0.3456 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483   -0.7100   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6123   -1.7676   -1.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064   -0.4630   -0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475    0.5441    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7306    0.8540    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397    1.9250    1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1032    2.2059    1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5228    3.2959    1.8166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9807    1.4258    0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221    0.3727   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082   -0.4268   -1.1494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1377   -1.8009   -0.4409 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.2767   -2.2998    0.6995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4954   -1.4081    0.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458   -3.0444   -1.5649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624    0.0961   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6787   -2.6534   -0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0222   -1.1352   -0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7944    1.1865    0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9575    2.5047    1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709    3.0847    2.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459    1.6715    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0901   -2.7052   -2.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300   -0.7723   -1.0041 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  1  0
  8 10  2  0
 10 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
  9 22  1  0
 10 23  1  0
 16 24  1  0
 17 25  1  0
M  END
Download

PDB for HMDB0240449 (3,5-Dihydroxycinnamic acid sulfate)

HEADER    PROTEIN                                 07-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-OCT-19         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   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   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   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  -0.770   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.874  -2.310   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.206  -2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0      -1.334  -2.310   0.000  0.00  0.00           S+0
HETATM   18  H   UNK     0       0.000   4.620   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       4.001   3.850   0.000  0.00  0.00           H+0
CONECT    1    2    6   18                                                  
CONECT    2    1    9   19                                                  
CONECT    3    6    7                                                       
CONECT    4    6    8                                                       
CONECT    5    7    8                                                       
CONECT    6    1    3    4                                                  
CONECT    7    3    5   10                                                  
CONECT    8    4    5   16                                                  
CONECT    9    2   11   12                                                  
CONECT   10    7                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13   17                                                            
CONECT   14   17                                                            
CONECT   15   17                                                            
CONECT   16    8   17                                                       
CONECT   17   13   14   15   16                                             
CONECT   18    1                                                            
CONECT   19    2                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END
Download

3D PDB for HMDB0240449 (3,5-Dihydroxycinnamic acid sulfate)

COMPND    HMDB0240449
HETATM    1  O1  UNL     1       4.794   0.020   0.346  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.048  -0.710  -0.328  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.612  -1.768  -1.040  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.606  -0.463  -0.372  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.148   0.544   0.318  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.731   0.854   0.326  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.240   1.925   1.060  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.103   2.206   1.057  1.00  0.00           C  
HETATM    9  O3  UNL     1      -1.523   3.296   1.817  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.981   1.426   0.324  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.522   0.373  -0.401  1.00  0.00           C  
HETATM   12  O4  UNL     1      -2.408  -0.427  -1.149  1.00  0.00           O  
HETATM   13  S1  UNL     1      -3.138  -1.801  -0.441  1.00  0.00           S  
HETATM   14  O5  UNL     1      -2.277  -2.300   0.700  1.00  0.00           O  
HETATM   15  O6  UNL     1      -4.495  -1.408   0.032  1.00  0.00           O  
HETATM   16  O7  UNL     1      -3.246  -3.044  -1.565  1.00  0.00           O  
HETATM   17  C9  UNL     1      -0.162   0.096  -0.392  1.00  0.00           C  
HETATM   18  H1  UNL     1       4.679  -2.653  -0.572  1.00  0.00           H  
HETATM   19  H2  UNL     1       2.022  -1.135  -0.976  1.00  0.00           H  
HETATM   20  H3  UNL     1       2.794   1.186   0.909  1.00  0.00           H  
HETATM   21  H4  UNL     1       0.958   2.505   1.615  1.00  0.00           H  
HETATM   22  H5  UNL     1      -1.771   3.085   2.782  1.00  0.00           H  
HETATM   23  H6  UNL     1      -3.046   1.671   0.340  1.00  0.00           H  
HETATM   24  H7  UNL     1      -3.090  -2.705  -2.486  1.00  0.00           H  
HETATM   25  H8  UNL     1       0.130  -0.772  -1.004  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   10   10
CONECT    9   22
CONECT   10   11   23
CONECT   11   12   17   17
CONECT   12   13
CONECT   13   14   14   15   15
CONECT   13   16
CONECT   16   24
CONECT   17   25
END
Download

SMILES for HMDB0240449 (3,5-Dihydroxycinnamic acid sulfate)

[H]\C(=C(\[H])C1=CC(O)=CC(OS(O)(=O)=O)=C1)C(O)=O
Download

INCHI for HMDB0240449 (3,5-Dihydroxycinnamic acid sulfate)

InChI=1S/C9H8O7S/c10-7-3-6(1-2-9(11)12)4-8(5-7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)/b2-1+
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3,5-Dihydroxycinnamate sulfateGenerator
3,5-Dihydroxycinnamate sulphateGenerator
3,5-Dihydroxycinnamic acid sulfuric acidGenerator
3,5-Dihydroxycinnamic acid sulphuric acidGenerator
(2E)-3-[3-Hydroxy-5-(sulfooxy)phenyl]prop-2-enoateHMDB
(2E)-3-[3-Hydroxy-5-(sulphooxy)phenyl]prop-2-enoateHMDB
(2E)-3-[3-Hydroxy-5-(sulphooxy)phenyl]prop-2-enoic acidHMDB
Chemical FormulaC9H8O7S
Average Molecular Weight260.22
Monoisotopic Molecular Weight259.999073772
IUPAC Name(2E)-3-[3-hydroxy-5-(sulfooxy)phenyl]prop-2-enoic acid
Traditional Name(2E)-3-[3-hydroxy-5-(sulfooxy)phenyl]prop-2-enoic acid
CAS Registry NumberNot Available
SMILES
[H]\C(=C(\[H])C1=CC(O)=CC(OS(O)(=O)=O)=C1)C(O)=O
InChI Identifier
InChI=1S/C9H8O7S/c10-7-3-6(1-2-9(11)12)4-8(5-7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)/b2-1+
InChI KeyKTPBHOMURDURSV-OWOJBTEDSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassHydroxycinnamic acids and derivatives
Direct ParentHydroxycinnamic acids
Alternative Parents
Substituents
  • Hydroxycinnamic acid
  • Coumaric acid or derivatives
  • Cinnamic acid
  • Phenylsulfate
  • Arylsulfate
  • Phenoxy compound
  • Styrene
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • 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
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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-0.4ALOGPS
logP1.05ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)-2.3ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area121.13 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity57.01 m³·mol⁻¹ChemAxon
Polarizability22.63 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]+159.66830932474
DeepCCS[M-H]-157.30930932474
DeepCCS[M-2H]-191.13330932474
DeepCCS[M+Na]+166.60830932474

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, 2022.4.44 minutes32390414
Predicted by Siyang on May 30, 202210.7569 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.54 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1286.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid294.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid95.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid175.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid78.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid347.3 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 Acid329.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)189.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid782.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid297.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1150.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid207.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid243.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate546.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA222.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water180.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,5-Dihydroxycinnamic acid sulfate[H]\C(=C(\[H])C1=CC(O)=CC(OS(O)(=O)=O)=C1)C(O)=O4361.8Standard polar33892256
3,5-Dihydroxycinnamic acid sulfate[H]\C(=C(\[H])C1=CC(O)=CC(OS(O)(=O)=O)=C1)C(O)=O1893.7Standard non polar33892256
3,5-Dihydroxycinnamic acid sulfate[H]\C(=C(\[H])C1=CC(O)=CC(OS(O)(=O)=O)=C1)C(O)=O2386.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3,5-Dihydroxycinnamic acid sulfate,1TMS,isomer #1C[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC(OS(=O)(=O)O)=C12490.1Semi standard non polar33892256
3,5-Dihydroxycinnamic acid sulfate,1TMS,isomer #2C[Si](C)(C)OC(=O)/C=C/C1=CC(O)=CC(OS(=O)(=O)O)=C12491.9Semi standard non polar33892256
3,5-Dihydroxycinnamic acid sulfate,1TMS,isomer #3C[Si](C)(C)OS(=O)(=O)OC1=CC(O)=CC(/C=C/C(=O)O)=C12523.7Semi standard non polar33892256
3,5-Dihydroxycinnamic acid sulfate,2TMS,isomer #1C[Si](C)(C)OC(=O)/C=C/C1=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O)=C12528.6Semi standard non polar33892256
3,5-Dihydroxycinnamic acid sulfate,2TMS,isomer #2C[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC(OS(=O)(=O)O[Si](C)(C)C)=C12530.0Semi standard non polar33892256
3,5-Dihydroxycinnamic acid sulfate,2TMS,isomer #3C[Si](C)(C)OC(=O)/C=C/C1=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C)=C12520.4Semi standard non polar33892256
3,5-Dihydroxycinnamic acid sulfate,3TMS,isomer #1C[Si](C)(C)OC(=O)/C=C/C1=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C)=C12500.9Semi standard non polar33892256
3,5-Dihydroxycinnamic acid sulfate,3TMS,isomer #1C[Si](C)(C)OC(=O)/C=C/C1=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C)=C12560.6Standard non polar33892256
3,5-Dihydroxycinnamic acid sulfate,3TMS,isomer #1C[Si](C)(C)OC(=O)/C=C/C1=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C)=C12982.1Standard polar33892256
3,5-Dihydroxycinnamic acid sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC(OS(=O)(=O)O)=C12765.3Semi standard non polar33892256
3,5-Dihydroxycinnamic acid sulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC(O)=CC(OS(=O)(=O)O)=C12776.8Semi standard non polar33892256
3,5-Dihydroxycinnamic acid sulfate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC(O)=CC(/C=C/C(=O)O)=C12762.8Semi standard non polar33892256
3,5-Dihydroxycinnamic acid sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O)=C13051.9Semi standard non polar33892256
3,5-Dihydroxycinnamic acid sulfate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C13038.6Semi standard non polar33892256
3,5-Dihydroxycinnamic acid sulfate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C13025.7Semi standard non polar33892256
3,5-Dihydroxycinnamic acid sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C13221.2Semi standard non polar33892256
3,5-Dihydroxycinnamic acid sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C13309.6Standard non polar33892256
3,5-Dihydroxycinnamic acid sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C13154.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Dihydroxycinnamic acid sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dihydroxycinnamic acid sulfate 10V, Negative-QTOFsplash10-066r-0090000000-fedeadc9de1a7de42b842021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dihydroxycinnamic acid sulfate 20V, Negative-QTOFsplash10-0002-9010000000-3b1a1254c19ae1accc662021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dihydroxycinnamic acid sulfate 40V, Negative-QTOFsplash10-001j-9320000000-d814029d6bc71a69b9f92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dihydroxycinnamic acid sulfate 10V, Positive-QTOFsplash10-0006-0190000000-0f794cb34ca62511dbba2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dihydroxycinnamic acid sulfate 20V, Positive-QTOFsplash10-03di-0930000000-6ad933071e60a99986832021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dihydroxycinnamic acid sulfate 40V, Positive-QTOFsplash10-014j-2900000000-5ab6e563a59e65cdf6d52021-09-25Wishart 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 IDFDB093624
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound156960869
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available