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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 02:12:17 UTC

Update Date

2022-03-07 03:17:55 UTC

HMDB ID

HMDB0062493

Secondary Accession Numbers

HMDB62493

Metabolite Identification

Common Name

L-Metanephrine

Description

4-[(1R)-1-hydroxy-2-(methylamino)ethyl]-2-methoxyphenol belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]-2-methoxyphenol is a very strong basic compound (based on its pKa). 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]-2-methoxyphenol exists in all living organisms, ranging from bacteria to humans.

Structure

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

HMDB0062493
     RDKit          3D
L-Metanephrine
 29 29  0  0  0  0  0  0  0  0999 V2000
   -4.2138    0.4351   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343    0.1142   -0.5633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3417   -0.8067    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317   -1.1881    0.1893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5110   -2.1174    1.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0533   -0.1006    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722    1.2235    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7306    2.2011    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486    1.8114    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0426    2.7614    0.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    0.4784    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274    0.1542    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899   -1.1768   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   -0.4803    0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1979    1.3525    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7933    0.5953   -1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6365   -0.4413    0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7994   -0.3796   -1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5031   -0.3935    1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0065   -1.7124    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8452   -1.7371   -0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693   -2.9839    0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011    1.5059    0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200    3.2284    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8217    3.7526    0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5944   -1.7420   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2554   -1.1145   -0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207   -1.7031    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -1.5368    0.0201 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
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  6
  5 22  1  0
  7 23  1  0
  8 24  1  0
 10 25  1  0
 13 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
M  END

 
  Mrv1533006051503352D          
 
 14 14  0  0  1  0            999 V2000
   16.0585  -12.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7730  -12.1846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4874  -12.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2019  -12.1846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9163  -12.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3441  -12.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6296  -12.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6296  -13.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3441  -13.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0585  -13.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9041  -13.8411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7730  -11.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9041  -12.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1939  -12.5881    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
  1  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
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
  2 12  1  1  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062493

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC[C@H](O)C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO3/c1-11-6-9(13)7-3-4-8(12)10(5-7)14-2/h3-5,9,11-13H,6H2,1-2H3/t9-/m0/s1

> <INCHI_KEY>
JWJCTZKFYGDABJ-VIFPVBQESA-N

> <FORMULA>
C10H15NO3

> <MOLECULAR_WEIGHT>
197.234

> <EXACT_MASS>
197.105193347

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
21.218468532590666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]-2-methoxyphenol

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-0.0006810773060762487

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.2112903807181

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.051412961702267

> <JCHEM_PKA_STRONGEST_BASIC>
9.249028257921951

> <JCHEM_POLAR_SURFACE_AREA>
61.72

> <JCHEM_REFRACTIVITY>
53.7126

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-metanephrine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062493
     RDKit          3D
L-Metanephrine
 29 29  0  0  0  0  0  0  0  0999 V2000
   -4.2138    0.4351   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343    0.1142   -0.5633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3417   -0.8067    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317   -1.1881    0.1893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5110   -2.1174    1.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0533   -0.1006    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722    1.2235    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7306    2.2011    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486    1.8114    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0426    2.7614    0.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    0.4784    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274    0.1542    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899   -1.1768   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   -0.4803    0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1979    1.3525    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7933    0.5953   -1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6365   -0.4413    0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7994   -0.3796   -1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5031   -0.3935    1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0065   -1.7124    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8452   -1.7371   -0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693   -2.9839    0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011    1.5059    0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200    3.2284    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8217    3.7526    0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5944   -1.7420   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2554   -1.1145   -0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207   -1.7031    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -1.5368    0.0201 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
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  6
  5 22  1  0
  7 23  1  0
  8 24  1  0
 10 25  1  0
 13 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
M  END

HEADER    PROTEIN                                 05-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-JUN-15         0                                  
HETATM    1  C   UNK     0      29.976 -23.515   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      31.310 -22.745   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.643 -23.515   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      33.977 -22.745   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      35.311 -23.515   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.642 -22.745   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.309 -23.515   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.309 -25.055   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.642 -25.825   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.976 -25.055   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      25.954 -25.837   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      31.310 -21.205   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      25.954 -22.733   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      24.629 -23.498   0.000  0.00  0.00           C+0
CONECT    1    2    6   10                                                  
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    1    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    1                                                       
CONECT   11    8                                                            
CONECT   12    2                                                            
CONECT   13    7   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0062493
HETATM    1  C1  UNL     1      -4.214   0.435  -0.248  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.834   0.114  -0.563  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.342  -0.807   0.438  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.932  -1.188   0.189  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.511  -2.117   1.165  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.053  -0.101   0.209  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.272   1.223   0.313  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.731   2.201   0.313  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.049   1.811   0.208  1.00  0.00           C  
HETATM   10  O2  UNL     1       3.043   2.761   0.206  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.386   0.478   0.103  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.727   0.154   0.001  1.00  0.00           O  
HETATM   13  C9  UNL     1       4.190  -1.177  -0.111  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.400  -0.480   0.103  1.00  0.00           C  
HETATM   15  H1  UNL     1      -4.198   1.352   0.374  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.793   0.595  -1.177  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.636  -0.441   0.287  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.799  -0.380  -1.477  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.503  -0.393   1.475  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.006  -1.712   0.415  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.845  -1.737  -0.792  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.269  -2.984   0.785  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.301   1.506   0.401  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.420   3.228   0.396  1.00  0.00           H  
HETATM   25  H11 UNL     1       2.822   3.753   0.282  1.00  0.00           H  
HETATM   26  H12 UNL     1       3.594  -1.742  -0.885  1.00  0.00           H  
HETATM   27  H13 UNL     1       5.255  -1.114  -0.446  1.00  0.00           H  
HETATM   28  H14 UNL     1       4.121  -1.703   0.850  1.00  0.00           H  
HETATM   29  H15 UNL     1       1.667  -1.537   0.020  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18
CONECT    3    4   19   20
CONECT    4    5    6   21
CONECT    5   22
CONECT    6    7    7   14
CONECT    7    8   23
CONECT    8    9    9   24
CONECT    9   10   11
CONECT   10   25
CONECT   11   12   14   14
CONECT   12   13
CONECT   13   26   27   28
CONECT   14   29
END

HMDB0062493
     RDKit          3D
L-Metanephrine
 29 29  0  0  0  0  0  0  0  0999 V2000
   -4.2138    0.4351   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343    0.1142   -0.5633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3417   -0.8067    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317   -1.1881    0.1893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5110   -2.1174    1.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0533   -0.1006    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722    1.2235    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7306    2.2011    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486    1.8114    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0426    2.7614    0.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    0.4784    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274    0.1542    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899   -1.1768   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   -0.4803    0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1979    1.3525    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7933    0.5953   -1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6365   -0.4413    0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7994   -0.3796   -1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5031   -0.3935    1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0065   -1.7124    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8452   -1.7371   -0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693   -2.9839    0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011    1.5059    0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200    3.2284    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8217    3.7526    0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5944   -1.7420   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2554   -1.1145   -0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207   -1.7031    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -1.5368    0.0201 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
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  6
  5 22  1  0
  7 23  1  0
  8 24  1  0
 10 25  1  0
 13 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₅NO₃

Average Molecular Weight

197.234

Monoisotopic Molecular Weight

197.105193347

IUPAC Name

4-[(1R)-1-hydroxy-2-(methylamino)ethyl]-2-methoxyphenol

Traditional Name

L-metanephrine

CAS Registry Number

Not Available

SMILES

CNC[C@H](O)C1=CC(OC)=C(O)C=C1

InChI Identifier

InChI=1S/C10H15NO3/c1-11-6-9(13)7-3-4-8(12)10(5-7)14-2/h3-5,9,11-13H,6H2,1-2H3/t9-/m0/s1

InChI Key

JWJCTZKFYGDABJ-VIFPVBQESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Monocyclic benzene moiety
Secondary alcohol
1,2-aminoalcohol
Secondary amine
Ether
Secondary aliphatic amine
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Alcohol
Aromatic alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:6270 )
methoxybenzene (CHEBI:6270 )

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	13 g/l	ALOGPS
LogP	-0.27	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.27	ALOGPS
logP	-0.00068	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	10.05	ChemAxon
pKa (Strongest Basic)	9.25	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	61.72 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	53.71 m³·mol⁻¹	ChemAxon
Polarizability	21.22 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DarkChem	[M+H]+	149.866	31661259
DarkChem	[M-H]-	146.184	31661259
DeepCCS	[M+H]+	148.093	30932474
DeepCCS	[M-H]-	145.735	30932474
DeepCCS	[M-2H]-	179.448	30932474
DeepCCS	[M+Na]+	154.314	30932474
AllCCS	[M+H]+	145.3	32859911
AllCCS	[M+H-H2O]+	141.2	32859911
AllCCS	[M+NH4]+	149.1	32859911
AllCCS	[M+Na]+	150.2	32859911
AllCCS	[M-H]-	145.3	32859911
AllCCS	[M+Na-2H]-	146.2	32859911
AllCCS	[M+HCOO]-	147.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
L-Metanephrine	CNC[C@H](O)C1=CC(OC)=C(O)C=C1	2884.0	Standard polar	33892256
L-Metanephrine	CNC[C@H](O)C1=CC(OC)=C(O)C=C1	1762.1	Standard non polar	33892256
L-Metanephrine	CNC[C@H](O)C1=CC(OC)=C(O)C=C1	1732.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-Metanephrine,1TMS,isomer #1	CNC[C@H](O[Si](C)(C)C)C1=CC=C(O)C(OC)=C1	1768.0	Semi standard non polar	33892256
L-Metanephrine,1TMS,isomer #2	CNC[C@H](O)C1=CC=C(O[Si](C)(C)C)C(OC)=C1	1817.1	Semi standard non polar	33892256
L-Metanephrine,1TMS,isomer #3	COC1=CC([C@@H](O)CN(C)[Si](C)(C)C)=CC=C1O	1905.1	Semi standard non polar	33892256
L-Metanephrine,2TMS,isomer #1	CNC[C@H](O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(OC)=C1	1808.9	Semi standard non polar	33892256
L-Metanephrine,2TMS,isomer #2	COC1=CC([C@H](CN(C)[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O	1898.1	Semi standard non polar	33892256
L-Metanephrine,2TMS,isomer #3	COC1=CC([C@@H](O)CN(C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	1957.2	Semi standard non polar	33892256
L-Metanephrine,3TMS,isomer #1	COC1=CC([C@H](CN(C)[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	1968.2	Semi standard non polar	33892256
L-Metanephrine,3TMS,isomer #1	COC1=CC([C@H](CN(C)[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	1966.0	Standard non polar	33892256
L-Metanephrine,3TMS,isomer #1	COC1=CC([C@H](CN(C)[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2050.5	Standard polar	33892256
L-Metanephrine,1TBDMS,isomer #1	CNC[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(OC)=C1	2002.9	Semi standard non polar	33892256
L-Metanephrine,1TBDMS,isomer #2	CNC[C@H](O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1	2072.0	Semi standard non polar	33892256
L-Metanephrine,1TBDMS,isomer #3	COC1=CC([C@@H](O)CN(C)[Si](C)(C)C(C)(C)C)=CC=C1O	2163.0	Semi standard non polar	33892256
L-Metanephrine,2TBDMS,isomer #1	CNC[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1	2275.2	Semi standard non polar	33892256
L-Metanephrine,2TBDMS,isomer #2	COC1=CC([C@H](CN(C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O	2410.3	Semi standard non polar	33892256
L-Metanephrine,2TBDMS,isomer #3	COC1=CC([C@@H](O)CN(C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	2446.4	Semi standard non polar	33892256
L-Metanephrine,3TBDMS,isomer #1	COC1=CC([C@H](CN(C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	2666.9	Semi standard non polar	33892256
L-Metanephrine,3TBDMS,isomer #1	COC1=CC([C@H](CN(C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	2612.1	Standard non polar	33892256
L-Metanephrine,3TBDMS,isomer #1	COC1=CC([C@H](CN(C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	2439.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - L-Metanephrine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9300000000-99e319cf43defe7cc611	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Metanephrine GC-MS (2 TMS) - 70eV, Positive	splash10-0096-9143000000-9228a106476f67d8ffdc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Metanephrine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Metanephrine 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 - L-Metanephrine 10V, Positive-QTOF	splash10-001j-0900000000-2f8735bdcad17a503e02	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Metanephrine 20V, Positive-QTOF	splash10-001j-0900000000-21b5acc76caecb495477	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Metanephrine 40V, Positive-QTOF	splash10-00rm-5900000000-2276d571b783598f12b8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Metanephrine 10V, Negative-QTOF	splash10-0002-0900000000-76cfe6d6b32b3089d852	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Metanephrine 20V, Negative-QTOF	splash10-0032-1900000000-fae6f4013e7d68a009d8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Metanephrine 40V, Negative-QTOF	splash10-0abc-4900000000-9aba74f7d671328ab0bf	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Metanephrine 10V, Negative-QTOF	splash10-0002-0900000000-33b506e73b8f2abe6bdb	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Metanephrine 20V, Negative-QTOF	splash10-000b-0900000000-361e5b74103dd493ac47	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Metanephrine 40V, Negative-QTOF	splash10-0a4m-6900000000-49bdcf483f24e0b4ffd4	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Metanephrine 10V, Positive-QTOF	splash10-001j-0900000000-545ae65ccf6b1aaf8f43	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Metanephrine 20V, Positive-QTOF	splash10-001a-1900000000-ad33b1d4593df03f60e1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Metanephrine 40V, Positive-QTOF	splash10-000i-5900000000-61cd5865cf7abd2bba67	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

Not Available

KEGG Compound ID

C05588

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

688084

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 L-Metanephrine (HMDB0062493)

MOL for HMDB0062493 (L-Metanephrine)

3D MOL for HMDB0062493 (L-Metanephrine)

3D SDF for HMDB0062493 (L-Metanephrine)

3D-SDF for HMDB0062493 (L-Metanephrine)

PDB for HMDB0062493 (L-Metanephrine)

3D PDB for HMDB0062493 (L-Metanephrine)

SMILES for HMDB0062493 (L-Metanephrine)

INCHI for HMDB0062493 (L-Metanephrine)

Structure for HMDB0062493 (L-Metanephrine)

3D Structure for HMDB0062493 (L-Metanephrine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra