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Showing metabocard for 3-Phenylpropionic acid sulfate (HMDB0240372)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2019-07-16 16:54:25 UTC
Update Date2022-03-07 03:18:16 UTC
HMDB IDHMDB0240372
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Phenylpropionic acid sulfate
Description3-Phenylpropionic acid sulfate, also known as sulfO 3-phenylpropanoic acid, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review very few articles have been published on 3-Phenylpropionic acid sulfate.
Structure
Data?1563892758
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240372 (3-Phenylpropionic acid sulfate)

  Mrv1652307161918542D          

 15 15  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
10001.442110000.4118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10001.854110001.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.030110001.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.1569 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
 9997.156810000.4111    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
 9997.1568 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
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0240372 (3-Phenylpropionic acid sulfate)

HMDB0240372
     RDKit          3D
3-Phenylpropionic acid sulfate
 25 25  0  0  0  0  0  0  0  0999 V2000
    2.8212    0.1522    1.8168 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086   -0.2144    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787    0.1599    0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776   -0.3293   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4917    0.0919   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4291   -0.7204    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7515   -0.3513    0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1420    0.8778    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081    1.6789   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8893    1.3163   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7102   -0.9246   -0.1581 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3735   -1.2862   -0.0711 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.8095   -1.1749    1.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6382   -2.6714   -0.5453 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -0.1708   -0.9563 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902   -0.2592    1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6447    1.2778    0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164   -1.4369   -0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    0.1695   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -1.6740    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4884   -0.9664    1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1801    1.1987    0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5030    2.6373   -0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405    1.9259   -1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127    0.6938   -1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 10  5  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 15 25  1  0
M  END
Download

3D SDF for HMDB0240372 (3-Phenylpropionic acid sulfate)

  Mrv1652307161918542D          

 15 15  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
10001.442110000.4118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10001.854110001.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.030110001.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.1569 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
 9997.156810000.4111    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
 9997.1568 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
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240372

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O5S/c10-9(14-15(11,12)13)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12,13)

> <INCHI_KEY>
LRJRUWWLXQZANS-UHFFFAOYSA-N

> <FORMULA>
C9H10O5S

> <MOLECULAR_WEIGHT>
230.23

> <EXACT_MASS>
230.024894596

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
21.495332134323153

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sulfo 3-phenylpropanoate

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
1.5802494239999998

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7730763608671163

> <JCHEM_PKA_STRONGEST_BASIC>
-7.59401260651404

> <JCHEM_POLAR_SURFACE_AREA>
80.67000000000002

> <JCHEM_REFRACTIVITY>
52.24520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfo 3-phenylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0240372 (3-Phenylpropionic acid sulfate)

HMDB0240372
     RDKit          3D
3-Phenylpropionic acid sulfate
 25 25  0  0  0  0  0  0  0  0999 V2000
    2.8212    0.1522    1.8168 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086   -0.2144    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787    0.1599    0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776   -0.3293   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4917    0.0919   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4291   -0.7204    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7515   -0.3513    0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1420    0.8778    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081    1.6789   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8893    1.3163   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7102   -0.9246   -0.1581 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3735   -1.2862   -0.0711 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.8095   -1.1749    1.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6382   -2.6714   -0.5453 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -0.1708   -0.9563 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902   -0.2592    1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6447    1.2778    0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164   -1.4369   -0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    0.1695   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -1.6740    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4884   -0.9664    1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1801    1.1987    0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5030    2.6373   -0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405    1.9259   -1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127    0.6938   -1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 10  5  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 15 25  1  0
M  END
Download

PDB for HMDB0240372 (3-Phenylpropionic acid sulfate)

HEADER    PROTEIN                                 16-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-JUL-19         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  S   UNK     0    8669.3598667.435   0.000  0.00  0.00           S+0
HETATM    4  O   UNK     0    8670.1288668.770   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8668.5908668.770   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8670.6938666.666   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8666.6948668.974   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0    8662.6938666.664   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8661.3598667.434   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8660.0268666.664   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8660.0268665.124   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8661.3598664.354   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8662.6938665.124   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8665.3608666.665   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8664.0268667.434   0.000  0.00  0.00           C+0
CONECT    1    2    7   14                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7    1                                                            
CONECT    8    9   13   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    1   15                                                       
CONECT   15   14    8                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
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3D PDB for HMDB0240372 (3-Phenylpropionic acid sulfate)

COMPND    HMDB0240372
HETATM    1  O1  UNL     1       2.821   0.152   1.817  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.109  -0.214   0.847  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.679   0.160   0.886  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.078  -0.329  -0.323  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.492   0.092  -0.193  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.429  -0.720   0.439  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.751  -0.351   0.572  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.142   0.878   0.052  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.208   1.679  -0.573  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.889   1.316  -0.709  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.710  -0.925  -0.158  1.00  0.00           O  
HETATM   12  S1  UNL     1       4.373  -1.286  -0.071  1.00  0.00           S  
HETATM   13  O3  UNL     1       4.810  -1.175   1.377  1.00  0.00           O  
HETATM   14  O4  UNL     1       4.638  -2.671  -0.545  1.00  0.00           O  
HETATM   15  O5  UNL     1       5.279  -0.171  -0.956  1.00  0.00           O  
HETATM   16  H1  UNL     1       0.190  -0.259   1.781  1.00  0.00           H  
HETATM   17  H2  UNL     1       0.645   1.278   0.857  1.00  0.00           H  
HETATM   18  H3  UNL     1       0.016  -1.437  -0.413  1.00  0.00           H  
HETATM   19  H4  UNL     1       0.335   0.169  -1.232  1.00  0.00           H  
HETATM   20  H5  UNL     1      -2.116  -1.674   0.840  1.00  0.00           H  
HETATM   21  H6  UNL     1      -4.488  -0.966   1.057  1.00  0.00           H  
HETATM   22  H7  UNL     1      -5.180   1.199   0.141  1.00  0.00           H  
HETATM   23  H8  UNL     1      -3.503   2.637  -0.982  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.140   1.926  -1.194  1.00  0.00           H  
HETATM   25  H10 UNL     1       4.813   0.694  -1.014  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6    6   10
CONECT    6    7   20
CONECT    7    8    8   21
CONECT    8    9   22
CONECT    9   10   10   23
CONECT   10   24
CONECT   11   12
CONECT   12   13   13   14   14
CONECT   12   15
CONECT   15   25
END
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SMILES for HMDB0240372 (3-Phenylpropionic acid sulfate)

OS(=O)(=O)OC(=O)CCC1=CC=CC=C1
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INCHI for HMDB0240372 (3-Phenylpropionic acid sulfate)

InChI=1S/C9H10O5S/c10-9(14-15(11,12)13)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12,13)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC9H10O5S
Average Molecular Weight230.23
Monoisotopic Molecular Weight230.024894596
IUPAC Namesulfo 3-phenylpropanoate
Traditional Namesulfo 3-phenylpropanoate
CAS Registry Number2177304-64-0
SMILES
OS(=O)(=O)OC(=O)CCC1=CC=CC=C1
InChI Identifier
InChI=1S/C9H10O5S/c10-9(14-15(11,12)13)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12,13)
InChI KeyLRJRUWWLXQZANS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Sulfuric acid ester
  • Sulfuric acid monoester
  • Monocyclic benzene moiety
  • Organic sulfuric acid or derivatives
  • Carboxylic acid salt
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound149433375
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 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. 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 ]