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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:21:41 UTC

Update Date

2021-09-26 23:09:16 UTC

HMDB ID

HMDB0254884

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Morin-5'-sulfonic acid

Description

Morin-5'-sulfonic acid, also known as morin-5'-sulphonate, belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group. Based on a literature review a significant number of articles have been published on Morin-5'-sulfonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Morin-5'-sulfonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Morin-5'-sulfonic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0254884
     RDKit          3D
Morin-5'-sulfonic acid
 28 29  0  0  0  0  0  0  0  0999 V2000
    0.0591   -1.9579    2.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143   -1.8094    1.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1160   -1.6224    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074   -0.2550   -0.1884 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068    0.5178   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994    1.6704   -1.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3295    0.2888   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0904   -0.6963    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4282   -0.5640    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    0.5565   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681    1.4089   -0.8288 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5419    0.3134   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8002    1.5541    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530    2.1623   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500    1.4735   -0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8119    0.2107   -1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454   -0.3646   -1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251   -2.0746    3.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122   -2.1166   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0622   -2.1623   -0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6116   -1.5929    0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1159   -1.3330    0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0135    0.8307   -0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0372    2.1188    0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2467    3.1474    0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0287    1.9589   -0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6030   -0.3276   -1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3921   -1.3357   -1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 11  7  1  0
 17 12  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 13 24  1  0
 14 25  1  0
 15 26  1  0
 16 27  1  0
 17 28  1  0
M  END


  Mrv1652309112116212D          

 17 18  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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   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
    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   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
    2.0964   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.9599    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254884

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(N(CC#C)C1=CC=CC=C1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C14H11NOS/c1-2-10-15(12-7-4-3-5-8-12)14(16)13-9-6-11-17-13/h1,3-9,11H,10H2

> <INCHI_KEY>
IEYFQXRAJFBTTO-UHFFFAOYSA-N

> <FORMULA>
C14H11NOS

> <MOLECULAR_WEIGHT>
241.31

> <EXACT_MASS>
241.056135152

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
24.930297989350237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-phenyl-N-(prop-2-yn-1-yl)thiophene-2-carboxamide

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
3.070161109333333

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.536705312793571

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
69.1775

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-phenyl-N-(prop-2-yn-1-yl)thiophene-2-carboxamide

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0254884
     RDKit          3D
Morin-5'-sulfonic acid
 28 29  0  0  0  0  0  0  0  0999 V2000
    0.0591   -1.9579    2.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143   -1.8094    1.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1160   -1.6224    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074   -0.2550   -0.1884 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068    0.5178   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994    1.6704   -1.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3295    0.2888   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0904   -0.6963    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4282   -0.5640    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    0.5565   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681    1.4089   -0.8288 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5419    0.3134   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8002    1.5541    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530    2.1623   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500    1.4735   -0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8119    0.2107   -1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454   -0.3646   -1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251   -2.0746    3.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122   -2.1166   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0622   -2.1623   -0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6116   -1.5929    0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1159   -1.3330    0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0135    0.8307   -0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0372    2.1188    0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2467    3.1474    0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0287    1.9589   -0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6030   -0.3276   -1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3921   -1.3357   -1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 11  7  1  0
 17 12  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 13 24  1  0
 14 25  1  0
 15 26  1  0
 16 27  1  0
 17 28  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-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      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.913  -5.525   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.437  -6.990   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.897  -6.990   0.000  0.00  0.00           C+0
HETATM   17  S   UNK     0       1.421  -5.525   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    4   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0254884
HETATM    1  C1  UNL     1       0.059  -1.958   2.855  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.014  -1.809   1.672  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.116  -1.622   0.249  1.00  0.00           C  
HETATM    4  N1  UNL     1      -0.207  -0.255  -0.188  1.00  0.00           N  
HETATM    5  C4  UNL     1       0.907   0.518  -0.480  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.599   1.670  -1.025  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.329   0.289  -0.294  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.090  -0.696   0.244  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.428  -0.564   0.222  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.950   0.557  -0.339  1.00  0.00           C  
HETATM   11  S1  UNL     1       3.568   1.409  -0.829  1.00  0.00           S  
HETATM   12  C9  UNL     1      -1.542   0.313  -0.368  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.800   1.554   0.117  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.053   2.162  -0.016  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.050   1.474  -0.661  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.812   0.211  -1.163  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.545  -0.365  -1.011  1.00  0.00           C  
HETATM   18  H1  UNL     1       0.125  -2.075   3.914  1.00  0.00           H  
HETATM   19  H2  UNL     1       0.712  -2.117  -0.270  1.00  0.00           H  
HETATM   20  H3  UNL     1      -1.062  -2.162  -0.113  1.00  0.00           H  
HETATM   21  H4  UNL     1       2.612  -1.593   0.707  1.00  0.00           H  
HETATM   22  H5  UNL     1       5.116  -1.333   0.644  1.00  0.00           H  
HETATM   23  H6  UNL     1       6.013   0.831  -0.443  1.00  0.00           H  
HETATM   24  H7  UNL     1      -1.037   2.119   0.628  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.247   3.147   0.373  1.00  0.00           H  
HETATM   26  H9  UNL     1      -5.029   1.959  -0.760  1.00  0.00           H  
HETATM   27  H10 UNL     1      -4.603  -0.328  -1.672  1.00  0.00           H  
HETATM   28  H11 UNL     1      -2.392  -1.336  -1.408  1.00  0.00           H  
CONECT    1    2    2    2   18
CONECT    2    3
CONECT    3    4   19   20
CONECT    4    5   12
CONECT    5    6    6    7
CONECT    7    8    8   11
CONECT    8    9   21
CONECT    9   10   10   22
CONECT   10   11   23
CONECT   12   13   13   17
CONECT   13   14   24
CONECT   14   15   15   25
CONECT   15   16   26
CONECT   16   17   17   27
CONECT   17   28
END

HMDB0254884
     RDKit          3D
Morin-5'-sulfonic acid
 28 29  0  0  0  0  0  0  0  0999 V2000
    0.0591   -1.9579    2.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143   -1.8094    1.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1160   -1.6224    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074   -0.2550   -0.1884 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068    0.5178   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994    1.6704   -1.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3295    0.2888   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0904   -0.6963    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4282   -0.5640    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    0.5565   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681    1.4089   -0.8288 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5419    0.3134   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8002    1.5541    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530    2.1623   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500    1.4735   -0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8119    0.2107   -1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454   -0.3646   -1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251   -2.0746    3.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122   -2.1166   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0622   -2.1623   -0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6116   -1.5929    0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1159   -1.3330    0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0135    0.8307   -0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0372    2.1188    0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2467    3.1474    0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0287    1.9589   -0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6030   -0.3276   -1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3921   -1.3357   -1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 11  7  1  0
 17 12  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 13 24  1  0
 14 25  1  0
 15 26  1  0
 16 27  1  0
 17 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Morin-5'-sulfonate	Generator
Morin-5'-sulphonate	Generator
Morin-5'-sulphonic acid	Generator
Morin-5'-sulfonic acid sodium salt	MeSH

Chemical Formula

C₁₄H₁₁NOS

Average Molecular Weight

241.31

Monoisotopic Molecular Weight

241.056135152

IUPAC Name

N-phenyl-N-(prop-2-yn-1-yl)thiophene-2-carboxamide

Traditional Name

N-phenyl-N-(prop-2-yn-1-yl)thiophene-2-carboxamide

CAS Registry Number

Not Available

SMILES

O=C(N(CC#C)C1=CC=CC=C1)C1=CC=CS1

InChI Identifier

InChI=1S/C14H11NOS/c1-2-10-15(12-7-4-3-5-8-12)14(16)13-9-6-11-17-13/h1,3-9,11H,10H2

InChI Key

IEYFQXRAJFBTTO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Aromatic anilides

Alternative Parents

Substituents

Aromatic anilide
2-heteroaryl carboxamide
Thiophene carboxylic acid or derivatives
Thiophene carboxamide
Heteroaromatic compound
Thiophene
Tertiary carboxylic acid amide
Carboxamide group
Acetylide
Organoheterocyclic compound
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.91	ALOGPS
logP	3.07	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	20.31 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	69.18 m³·mol⁻¹	ChemAxon
Polarizability	24.93 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	150.713	30932474
DeepCCS	[M-H]-	148.317	30932474
DeepCCS	[M-2H]-	182.169	30932474
DeepCCS	[M+Na]+	156.93	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Morin-5'-sulfonic acid	O=C(N(CC#C)C1=CC=CC=C1)C1=CC=CS1	2913.5	Standard polar	33892256
Morin-5'-sulfonic acid	O=C(N(CC#C)C1=CC=CC=C1)C1=CC=CS1	1965.8	Standard non polar	33892256
Morin-5'-sulfonic acid	O=C(N(CC#C)C1=CC=CC=C1)C1=CC=CS1	1995.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Morin-5'-sulfonic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-6910000000-ffcaa1b1b1c287c981cd	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morin-5'-sulfonic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morin-5'-sulfonic acid 10V, Positive-QTOF	splash10-01ox-0390000000-214c0a7c669615268675	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morin-5'-sulfonic acid 20V, Positive-QTOF	splash10-03xu-0970000000-a703d9122f26e2746866	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morin-5'-sulfonic acid 40V, Positive-QTOF	splash10-03di-1900000000-5c502d4823d72dbee96d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morin-5'-sulfonic acid 10V, Negative-QTOF	splash10-0006-0090000000-2150c1126138d33fa7eb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morin-5'-sulfonic acid 20V, Negative-QTOF	splash10-001i-9000000000-6f47d37e355a338ea7ef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morin-5'-sulfonic acid 40V, Negative-QTOF	splash10-001i-9400000000-40e5259a6df1be68b213	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

67175123

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86098104

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Morin-5'-sulfonic acid (HMDB0254884)

MOL for HMDB0254884 (Morin-5'-sulfonic acid)

3D MOL for HMDB0254884 (Morin-5'-sulfonic acid)

3D SDF for HMDB0254884 (Morin-5'-sulfonic acid)

3D-SDF for HMDB0254884 (Morin-5'-sulfonic acid)

PDB for HMDB0254884 (Morin-5'-sulfonic acid)

3D PDB for HMDB0254884 (Morin-5'-sulfonic acid)

SMILES for HMDB0254884 (Morin-5'-sulfonic acid)

INCHI for HMDB0254884 (Morin-5'-sulfonic acid)

Structure for HMDB0254884 (Morin-5'-sulfonic acid)

3D Structure for HMDB0254884 (Morin-5'-sulfonic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra