Showing metabocard for 3-(3-Hydroxyphenyl)propionate sulfate (MMDBc0000836)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-12-10 23:04:53 UTC
Update Date2024-04-30 19:33:47 UTC
Metabolite IDMMDBc0000836
Metabolite Identification
Common Name3-(3-Hydroxyphenyl)propionate sulfate
Description3-[3-(sulfooxy)phenyl]propanoic acid, also known as 3-(3-Hydroxyphenyl)propanoate sulfate or Mhppa sulfate, is classified as a member of the phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. 3-[3-(sulfooxy)phenyl]propanoic acid is considered to be a slightly soluble (in water) and an extremely strong acidic compound. 3-[3-(sulfooxy)phenyl]propanoic acid can be found in feces.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f922781ec80>


  Mrv1652308011704202D          

 16 16  0  0  0  0            999 V2000
    1.4289   -0.0000    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
    0.7145   -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
    1.4289    2.4750    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
    0.0000   -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    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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 15  8  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f922781ec80>

HMDB0094710
     RDKit          3D
3-[3-(Sulfooxy)phenyl]propanoic acid
 26 26  0  0  0  0  0  0  0  0999 V2000
    4.0711   -0.1028   -1.8721 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0675    0.1273   -0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2388    0.5082    0.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8129   -0.0041    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910   -0.4222   -0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   -0.5741   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648   -1.7900    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1367   -1.9588    1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887   -0.8687    1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6423    0.3519    0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222    1.3983    0.8606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7504    1.7550   -0.2561 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.8799    2.4532    0.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026    2.6275   -1.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3170    0.2913   -0.8679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4297    0.5120    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4149    1.4783    0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291    0.9403    0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697   -0.8292    0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6451    0.2593   -1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963   -1.4204   -1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588   -2.6042    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3922   -2.9345    1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9315   -0.9646    1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3173    0.2994   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619    1.4716   -0.3749 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  1  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  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 10 16  2  0
 16  6  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 15 25  1  0
 16 26  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f922781ec80>


  Mrv1652308011704202D          

 16 16  0  0  0  0            999 V2000
    1.4289   -0.0000    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
    0.7145   -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
    1.4289    2.4750    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
    0.0000   -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    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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 15  8  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000836

> <DATABASE_NAME>
MIME

> <SMILES>
OC(=O)CCC1=CC(OS(O)(=O)=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O6S/c10-9(11)5-4-7-2-1-3-8(6-7)15-16(12,13)14/h1-3,6H,4-5H2,(H,10,11)(H,12,13,14)

> <INCHI_KEY>
IQWLPDPKVFZEOK-UHFFFAOYSA-N

> <FORMULA>
C9H10O6S

> <MOLECULAR_WEIGHT>
246.23

> <EXACT_MASS>
246.019809216

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
22.05835459289318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[3-(sulfooxy)phenyl]propanoic acid

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
1.276684102333333

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.47466124200516

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0744039090339816

> <JCHEM_POLAR_SURFACE_AREA>
100.89999999999999

> <JCHEM_REFRACTIVITY>
53.93930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[3-(sulfooxy)phenyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f922781ec80>

HMDB0094710
     RDKit          3D
3-[3-(Sulfooxy)phenyl]propanoic acid
 26 26  0  0  0  0  0  0  0  0999 V2000
    4.0711   -0.1028   -1.8721 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0675    0.1273   -0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2388    0.5082    0.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8129   -0.0041    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910   -0.4222   -0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   -0.5741   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648   -1.7900    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1367   -1.9588    1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887   -0.8687    1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6423    0.3519    0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222    1.3983    0.8606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7504    1.7550   -0.2561 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.8799    2.4532    0.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026    2.6275   -1.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3170    0.2913   -0.8679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4297    0.5120    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4149    1.4783    0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291    0.9403    0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697   -0.8292    0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6451    0.2593   -1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963   -1.4204   -1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588   -2.6042    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3922   -2.9345    1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9315   -0.9646    1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3173    0.2994   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619    1.4716   -0.3749 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  1  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  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 10 16  2  0
 16  6  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 15 25  1  0
 16 26  1  0
M  END
Download

PDB for #<Metabolite:0x00007f922781ec80>

HEADER    PROTEIN                                 01-AUG-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-AUG-17         0                                  
HETATM    1  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   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       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   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   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  -3.850   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.874  -2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.206  -2.310   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   16  S   UNK     0      -1.334  -2.310   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    7                                                       
CONECT    3    1    8                                                       
CONECT    4    5    7                                                       
CONECT    5    4    9                                                       
CONECT    6    7    8                                                       
CONECT    7    2    4    6                                                  
CONECT    8    3    6   15                                                  
CONECT    9    5   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12   16                                                            
CONECT   13   16                                                            
CONECT   14   16                                                            
CONECT   15    8   16                                                       
CONECT   16   12   13   14   15                                             
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END
Download

3D PDB for #<Metabolite:0x00007f922781ec80>

COMPND    HMDB0094710
HETATM    1  O1  UNL     1       4.071  -0.103  -1.872  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.067   0.127  -0.625  1.00  0.00           C  
HETATM    3  O2  UNL     1       5.239   0.508   0.036  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.813  -0.004   0.160  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.691  -0.422  -0.762  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.412  -0.574  -0.059  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.065  -1.790   0.482  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.137  -1.959   1.150  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.989  -0.869   1.263  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.642   0.352   0.721  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.522   1.398   0.861  1.00  0.00           O  
HETATM   12  S1  UNL     1      -3.750   1.755  -0.256  1.00  0.00           S  
HETATM   13  O4  UNL     1      -4.880   2.453   0.431  1.00  0.00           O  
HETATM   14  O5  UNL     1      -3.203   2.628  -1.360  1.00  0.00           O  
HETATM   15  O6  UNL     1      -4.317   0.291  -0.868  1.00  0.00           O  
HETATM   16  C9  UNL     1      -0.430   0.512   0.049  1.00  0.00           C  
HETATM   17  H1  UNL     1       5.415   1.478   0.130  1.00  0.00           H  
HETATM   18  H2  UNL     1       2.529   0.940   0.639  1.00  0.00           H  
HETATM   19  H3  UNL     1       2.970  -0.829   0.879  1.00  0.00           H  
HETATM   20  H4  UNL     1       1.645   0.259  -1.640  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.996  -1.420  -1.188  1.00  0.00           H  
HETATM   22  H6  UNL     1       0.759  -2.604   0.369  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.392  -2.934   1.573  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.931  -0.965   1.777  1.00  0.00           H  
HETATM   25  H9  UNL     1      -5.317   0.299  -0.878  1.00  0.00           H  
HETATM   26  H10 UNL     1      -0.162   1.472  -0.375  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7    7   16
CONECT    7    8   22
CONECT    8    9    9   23
CONECT    9   10   24
CONECT   10   11   16   16
CONECT   11   12
CONECT   12   13   13   14   14
CONECT   12   15
CONECT   15   25
CONECT   16   26
END
Download

SMILES for #<Metabolite:0x00007f922781ec80>

OC(=O)CCC1=CC(OS(O)(=O)=O)=CC=C1
Download

INCHI for #<Metabolite:0x00007f922781ec80>

InChI=1S/C9H10O6S/c10-9(11)5-4-7-2-1-3-8(6-7)15-16(12,13)14/h1-3,6H,4-5H2,(H,10,11)(H,12,13,14)
Download
Synonyms
ValueSource
3-(3-Hydroxyphenyl)propanoic acid sulfateChEBI
3-(m-Sulfooxyphenyl)propanoic acidChEBI
Mhppa sulfateChEBI
3-(3-Hydroxyphenyl)propanoate sulfateGenerator
3-(3-Hydroxyphenyl)propanoate sulphateGenerator
3-(3-Hydroxyphenyl)propanoic acid sulfuric acidGenerator
3-(3-Hydroxyphenyl)propanoic acid sulphuric acidGenerator
3-(m-Sulfooxyphenyl)propanoateGenerator
3-(m-Sulphooxyphenyl)propanoateGenerator
3-(m-Sulphooxyphenyl)propanoic acidGenerator
Mhppa sulfuric acidGenerator
Mhppa sulphateGenerator
Mhppa sulphuric acidGenerator
3-[3-(Sulfooxy)phenyl]propanoateGenerator
3-[3-(Sulphooxy)phenyl]propanoateGenerator
3-[3-(Sulphooxy)phenyl]propanoic acidGenerator
3-(3-Sulfooxyphenyl)propanoateHMDB
3-(3-Sulphooxyphenyl)propanoateHMDB
3-(3-Sulphooxyphenyl)propanoic acidHMDB
Molecular FormulaC9H10O6S
Average Mass246.23
Monoisotopic Mass246.019809216
IUPAC Name3-[3-(sulfooxy)phenyl]propanoic acid
Traditional Name3-[3-(sulfooxy)phenyl]propanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CCC1=CC(OS(O)(=O)=O)=CC=C1
InChI Identifier
InChI=1S/C9H10O6S/c10-9(11)5-4-7-2-1-3-8(6-7)15-16(12,13)14/h1-3,6H,4-5H2,(H,10,11)(H,12,13,14)
InChI KeyIQWLPDPKVFZEOK-UHFFFAOYSA-N