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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2020-11-01 18:41:16 UTC

Update Date

2022-03-07 03:18:21 UTC

HMDB ID

HMDB0240719

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Metanephrine sulfate

Description

Metanephrine sulfate belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Based on a literature review a significant number of articles have been published on Metanephrine sulfate.

Structure

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

HMDB0240719
     RDKit          3D
Metanephrine sulfate
 33 33  0  0  0  0  0  0  0  0999 V2000
    4.6308   -0.4674    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8529   -0.7030   -0.9585 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   -0.8014   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9778    0.5814   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    1.5287   -1.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393    0.6267    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275    1.8532    0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497    1.9300    0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249    0.7955    0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4529    0.9577    1.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7074    1.1667    0.0721 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.7754   -0.0308   -0.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0052    1.2300    0.8550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5759    2.5943   -0.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564   -0.4353    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399   -1.6029    0.7043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8029   -2.8781    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2261   -0.5093    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6461   -0.8947    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0928   -0.7785    1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7477    0.6517    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909   -1.5203   -1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925   -1.1969   -1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438   -1.5320    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039    0.8446    0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173    1.3508   -2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5774    2.7736    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7707    2.9117    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7736    2.6580   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003   -2.8430   -0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1973   -3.2113    1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6816   -3.5672    0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2137   -1.4826    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  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  2  0
 11 13  2  0
 11 14  1  0
  9 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18  6  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  0
 14 29  1  0
 17 30  1  0
 17 31  1  0
 17 32  1  0
 18 33  1  0
M  END


  Mrv1652311012019412D          

 18 18  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -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
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 O   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
  1  2  1  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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
  6 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240719

> <DATABASE_NAME>
hmdb

> <SMILES>
CNCC(O)C1=CC(OC)=C(OS(O)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO6S/c1-11-6-8(12)7-3-4-9(10(5-7)16-2)17-18(13,14)15/h3-5,8,11-12H,6H2,1-2H3,(H,13,14,15)

> <INCHI_KEY>
WGKGYPCZXNIECS-UHFFFAOYSA-N

> <FORMULA>
C10H15NO6S

> <MOLECULAR_WEIGHT>
277.29

> <EXACT_MASS>
277.062008381

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
26.005798212136927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{4-[1-hydroxy-2-(methylamino)ethyl]-2-methoxyphenyl}oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.42

> <JCHEM_LOGP>
-1.2537125922934238

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.03735653813279

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1544066284682915

> <JCHEM_PKA_STRONGEST_BASIC>
9.360821101816594

> <JCHEM_POLAR_SURFACE_AREA>
105.09

> <JCHEM_REFRACTIVITY>
63.70440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[1-hydroxy-2-(methylamino)ethyl]-2-methoxyphenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240719
     RDKit          3D
Metanephrine sulfate
 33 33  0  0  0  0  0  0  0  0999 V2000
    4.6308   -0.4674    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8529   -0.7030   -0.9585 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   -0.8014   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9778    0.5814   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    1.5287   -1.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393    0.6267    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275    1.8532    0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497    1.9300    0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249    0.7955    0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4529    0.9577    1.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7074    1.1667    0.0721 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.7754   -0.0308   -0.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0052    1.2300    0.8550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5759    2.5943   -0.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564   -0.4353    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399   -1.6029    0.7043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8029   -2.8781    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2261   -0.5093    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6461   -0.8947    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0928   -0.7785    1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7477    0.6517    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909   -1.5203   -1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925   -1.1969   -1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438   -1.5320    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039    0.8446    0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173    1.3508   -2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5774    2.7736    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7707    2.9117    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7736    2.6580   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003   -2.8430   -0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1973   -3.2113    1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6816   -3.5672    0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2137   -1.4826    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  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  2  0
 11 13  2  0
 11 14  1  0
  9 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18  6  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  0
 14 29  1  0
 17 30  1  0
 17 31  1  0
 17 32  1  0
 18 33  1  0
M  END

HEADER    PROTEIN                                 01-NOV-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-NOV-20         0                                  
HETATM    1  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.667   4.620   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  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+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   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0       2.667  -3.080   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0       3.437  -1.746   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.897  -4.414   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   18                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17   11   18                                                       
CONECT   18   17    6                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0240719
HETATM    1  C1  UNL     1       4.631  -0.467   0.228  1.00  0.00           C  
HETATM    2  N1  UNL     1       3.853  -0.703  -0.959  1.00  0.00           N  
HETATM    3  C2  UNL     1       2.425  -0.801  -0.686  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.978   0.581  -0.258  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.216   1.529  -1.248  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.539   0.627   0.124  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.028   1.853   0.361  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.350   1.930   0.708  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.125   0.795   0.825  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.453   0.958   1.180  1.00  0.00           O  
HETATM   11  S1  UNL     1      -4.707   1.167   0.072  1.00  0.00           S  
HETATM   12  O3  UNL     1      -4.775  -0.031  -0.813  1.00  0.00           O  
HETATM   13  O4  UNL     1      -6.005   1.230   0.855  1.00  0.00           O  
HETATM   14  O5  UNL     1      -4.576   2.594  -0.781  1.00  0.00           O  
HETATM   15  C8  UNL     1      -1.556  -0.435   0.588  1.00  0.00           C  
HETATM   16  O6  UNL     1      -2.340  -1.603   0.704  1.00  0.00           O  
HETATM   17  C9  UNL     1      -1.803  -2.878   0.470  1.00  0.00           C  
HETATM   18  C10 UNL     1      -0.226  -0.509   0.239  1.00  0.00           C  
HETATM   19  H1  UNL     1       5.646  -0.895   0.179  1.00  0.00           H  
HETATM   20  H2  UNL     1       4.093  -0.778   1.160  1.00  0.00           H  
HETATM   21  H3  UNL     1       4.748   0.652   0.341  1.00  0.00           H  
HETATM   22  H4  UNL     1       4.191  -1.520  -1.512  1.00  0.00           H  
HETATM   23  H5  UNL     1       1.893  -1.197  -1.555  1.00  0.00           H  
HETATM   24  H6  UNL     1       2.244  -1.532   0.158  1.00  0.00           H  
HETATM   25  H7  UNL     1       2.604   0.845   0.634  1.00  0.00           H  
HETATM   26  H8  UNL     1       1.717   1.351  -2.059  1.00  0.00           H  
HETATM   27  H9  UNL     1       0.577   2.774   0.272  1.00  0.00           H  
HETATM   28  H10 UNL     1      -1.771   2.912   0.888  1.00  0.00           H  
HETATM   29  H11 UNL     1      -3.774   2.658  -1.344  1.00  0.00           H  
HETATM   30  H12 UNL     1      -1.200  -2.843  -0.481  1.00  0.00           H  
HETATM   31  H13 UNL     1      -1.197  -3.211   1.328  1.00  0.00           H  
HETATM   32  H14 UNL     1      -2.682  -3.567   0.328  1.00  0.00           H  
HETATM   33  H15 UNL     1       0.214  -1.483   0.054  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22
CONECT    3    4   23   24
CONECT    4    5    6   25
CONECT    5   26
CONECT    6    7    7   18
CONECT    7    8   27
CONECT    8    9    9   28
CONECT    9   10   15
CONECT   10   11
CONECT   11   12   12   13   13
CONECT   11   14
CONECT   14   29
CONECT   15   16   18   18
CONECT   16   17
CONECT   17   30   31   32
CONECT   18   33
END

HMDB0240719
     RDKit          3D
Metanephrine sulfate
 33 33  0  0  0  0  0  0  0  0999 V2000
    4.6308   -0.4674    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8529   -0.7030   -0.9585 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   -0.8014   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9778    0.5814   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    1.5287   -1.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393    0.6267    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275    1.8532    0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497    1.9300    0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249    0.7955    0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4529    0.9577    1.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7074    1.1667    0.0721 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.7754   -0.0308   -0.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0052    1.2300    0.8550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5759    2.5943   -0.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564   -0.4353    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399   -1.6029    0.7043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8029   -2.8781    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2261   -0.5093    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6461   -0.8947    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0928   -0.7785    1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7477    0.6517    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909   -1.5203   -1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925   -1.1969   -1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438   -1.5320    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039    0.8446    0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173    1.3508   -2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5774    2.7736    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7707    2.9117    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7736    2.6580   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003   -2.8430   -0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1973   -3.2113    1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6816   -3.5672    0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2137   -1.4826    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  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  2  0
 11 13  2  0
 11 14  1  0
  9 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18  6  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  0
 14 29  1  0
 17 30  1  0
 17 31  1  0
 17 32  1  0
 18 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Metanephrine sulfuric acid	Generator
Metanephrine sulphate	Generator
Metanephrine sulphuric acid	Generator
{4-[1-hydroxy-2-(methylamino)ethyl]-2-methoxyphenyl}oxidanesulfonate	HMDB
{4-[1-hydroxy-2-(methylamino)ethyl]-2-methoxyphenyl}oxidanesulphonate	HMDB
{4-[1-hydroxy-2-(methylamino)ethyl]-2-methoxyphenyl}oxidanesulphonic acid	HMDB

Chemical Formula

C₁₀H₁₅NO₆S

Average Molecular Weight

277.29

Monoisotopic Molecular Weight

277.062008381

IUPAC Name

{4-[1-hydroxy-2-(methylamino)ethyl]-2-methoxyphenyl}oxidanesulfonic acid

Traditional Name

{4-[1-hydroxy-2-(methylamino)ethyl]-2-methoxyphenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CNCC(O)C1=CC(OC)=C(OS(O)(=O)=O)C=C1

InChI Identifier

InChI=1S/C10H15NO6S/c1-11-6-8(12)7-3-4-9(10(5-7)16-2)17-18(13,14)15/h3-5,8,11-12H,6H2,1-2H3,(H,13,14,15)

InChI Key

WGKGYPCZXNIECS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

Alternative Parents

Substituents

Phenylsulfate
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Aralkylamine
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Benzenoid
Secondary alcohol
1,2-aminoalcohol
Secondary amine
Ether
Secondary aliphatic amine
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Alcohol
Organic nitrogen compound
Aromatic alcohol
Amine
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0240719)

Process

Not Available

Role

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	-1.4	ALOGPS
logP	-1.3	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	9.36	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.09 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	63.7 m³·mol⁻¹	ChemAxon
Polarizability	26.01 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	163.822	30932474
DeepCCS	[M-H]-	161.464	30932474
DeepCCS	[M-2H]-	194.351	30932474
DeepCCS	[M+Na]+	169.916	30932474
AllCCS	[M+H]+	163.0	32859911
AllCCS	[M+H-H2O]+	159.7	32859911
AllCCS	[M+NH4]+	166.0	32859911
AllCCS	[M+Na]+	166.9	32859911
AllCCS	[M-H]-	157.7	32859911
AllCCS	[M+Na-2H]-	158.2	32859911
AllCCS	[M+HCOO]-	158.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Metanephrine sulfate	CNCC(O)C1=CC(OC)=C(OS(O)(=O)=O)C=C1	3692.2	Standard polar	33892256
Metanephrine sulfate	CNCC(O)C1=CC(OC)=C(OS(O)(=O)=O)C=C1	2093.2	Standard non polar	33892256
Metanephrine sulfate	CNCC(O)C1=CC(OC)=C(OS(O)(=O)=O)C=C1	2270.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Metanephrine sulfate,1TMS,isomer #1	CNCC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O)C(OC)=C1	2193.7	Semi standard non polar	33892256
Metanephrine sulfate,1TMS,isomer #2	CNCC(O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(OC)=C1	2237.2	Semi standard non polar	33892256
Metanephrine sulfate,1TMS,isomer #3	COC1=CC(C(O)CN(C)[Si](C)(C)C)=CC=C1OS(=O)(=O)O	2389.1	Semi standard non polar	33892256
Metanephrine sulfate,2TMS,isomer #1	CNCC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(OC)=C1	2169.5	Semi standard non polar	33892256
Metanephrine sulfate,2TMS,isomer #1	CNCC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(OC)=C1	2387.3	Standard non polar	33892256
Metanephrine sulfate,2TMS,isomer #1	CNCC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(OC)=C1	3065.4	Standard polar	33892256
Metanephrine sulfate,2TMS,isomer #2	COC1=CC(C(CN(C)[Si](C)(C)C)O[Si](C)(C)C)=CC=C1OS(=O)(=O)O	2347.4	Semi standard non polar	33892256
Metanephrine sulfate,2TMS,isomer #2	COC1=CC(C(CN(C)[Si](C)(C)C)O[Si](C)(C)C)=CC=C1OS(=O)(=O)O	2479.4	Standard non polar	33892256
Metanephrine sulfate,2TMS,isomer #2	COC1=CC(C(CN(C)[Si](C)(C)C)O[Si](C)(C)C)=CC=C1OS(=O)(=O)O	3152.4	Standard polar	33892256
Metanephrine sulfate,2TMS,isomer #3	COC1=CC(C(O)CN(C)[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C	2367.6	Semi standard non polar	33892256
Metanephrine sulfate,2TMS,isomer #3	COC1=CC(C(O)CN(C)[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C	2537.0	Standard non polar	33892256
Metanephrine sulfate,2TMS,isomer #3	COC1=CC(C(O)CN(C)[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C	3270.0	Standard polar	33892256
Metanephrine sulfate,3TMS,isomer #1	COC1=CC(C(CN(C)[Si](C)(C)C)O[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C	2313.2	Semi standard non polar	33892256
Metanephrine sulfate,3TMS,isomer #1	COC1=CC(C(CN(C)[Si](C)(C)C)O[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C	2582.3	Standard non polar	33892256
Metanephrine sulfate,3TMS,isomer #1	COC1=CC(C(CN(C)[Si](C)(C)C)O[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C	2955.5	Standard polar	33892256
Metanephrine sulfate,1TBDMS,isomer #1	CNCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O)C(OC)=C1	2452.0	Semi standard non polar	33892256
Metanephrine sulfate,1TBDMS,isomer #2	CNCC(O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OC)=C1	2471.1	Semi standard non polar	33892256
Metanephrine sulfate,1TBDMS,isomer #3	COC1=CC(C(O)CN(C)[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O	2645.0	Semi standard non polar	33892256
Metanephrine sulfate,2TBDMS,isomer #1	CNCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OC)=C1	2643.1	Semi standard non polar	33892256
Metanephrine sulfate,2TBDMS,isomer #1	CNCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OC)=C1	2911.5	Standard non polar	33892256
Metanephrine sulfate,2TBDMS,isomer #1	CNCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OC)=C1	3160.6	Standard polar	33892256
Metanephrine sulfate,2TBDMS,isomer #2	COC1=CC(C(CN(C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O	2855.3	Semi standard non polar	33892256
Metanephrine sulfate,2TBDMS,isomer #2	COC1=CC(C(CN(C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O	2982.7	Standard non polar	33892256
Metanephrine sulfate,2TBDMS,isomer #2	COC1=CC(C(CN(C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O	3284.9	Standard polar	33892256
Metanephrine sulfate,2TBDMS,isomer #3	COC1=CC(C(O)CN(C)[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	2862.1	Semi standard non polar	33892256
Metanephrine sulfate,2TBDMS,isomer #3	COC1=CC(C(O)CN(C)[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	3021.6	Standard non polar	33892256
Metanephrine sulfate,2TBDMS,isomer #3	COC1=CC(C(O)CN(C)[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	3352.9	Standard polar	33892256
Metanephrine sulfate,3TBDMS,isomer #1	COC1=CC(C(CN(C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	3043.0	Semi standard non polar	33892256
Metanephrine sulfate,3TBDMS,isomer #1	COC1=CC(C(CN(C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	3345.1	Standard non polar	33892256
Metanephrine sulfate,3TBDMS,isomer #1	COC1=CC(C(CN(C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	3156.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Metanephrine sulfate 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 - Metanephrine sulfate 10V, Positive-QTOF	splash10-01t9-0290000000-9464f82af80a94a68333	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metanephrine sulfate 20V, Positive-QTOF	splash10-01u0-0940000000-bf7504737e4d200b55e2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metanephrine sulfate 40V, Positive-QTOF	splash10-0bti-1900000000-56c67890b6035899f7f3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metanephrine sulfate 10V, Negative-QTOF	splash10-004i-0090000000-e515856509eac312e099	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metanephrine sulfate 20V, Negative-QTOF	splash10-057i-1090000000-ba8dc459fb3e449281be	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metanephrine sulfate 40V, Negative-QTOF	splash10-0002-9010000000-aca34333a8bb4bf6461a	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

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	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	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

107435555

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91971539

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

Not Available

Showing metabocard for Metanephrine sulfate (HMDB0240719)

MOL for HMDB0240719 (Metanephrine sulfate)

3D MOL for HMDB0240719 (Metanephrine sulfate)

3D SDF for HMDB0240719 (Metanephrine sulfate)

3D-SDF for HMDB0240719 (Metanephrine sulfate)

PDB for HMDB0240719 (Metanephrine sulfate)

3D PDB for HMDB0240719 (Metanephrine sulfate)

SMILES for HMDB0240719 (Metanephrine sulfate)

INCHI for HMDB0240719 (Metanephrine sulfate)

Structure for HMDB0240719 (Metanephrine sulfate)

3D Structure for HMDB0240719 (Metanephrine sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra