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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2022-03-07 02:51:40 UTC

HMDB ID

HMDB0014567

Secondary Accession Numbers

HMDB14567

Metabolite Identification

Common Name

Methocarbamol

Description

Methocarbamol is only found in individuals that have used or taken this drug. It is a centrally acting muscle relaxant whose mode of action has not been established. It is used as an adjunct in the symptomatic treatment of musculoskeletal conditions associated with painful muscle spasm. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1206)The mechanism of action of methocarbamol in humans has not been established, but may be due to central nervous system depression. It has no direct action on the contractile mechanism of striated muscle, the motor end plate or the nerve fiber.

Structure

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

HMDB0014567
     RDKit          3D
Methocarbamol
 32 32  0  0  0  0  0  0  0  0999 V2000
   -3.3260   -2.8386    0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2601   -1.9193    0.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868   -0.5865    0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761   -0.1752    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1776    1.1508   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1484    2.0598   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8164    1.6778   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310    0.3548    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982   -0.1003    0.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213    0.1589    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    0.5791   -0.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154    1.7382   -1.4839 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0888    0.9495   -0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0205    0.0749   -0.3766 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486   -0.5073    0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4236   -1.4576    0.9338 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868   -0.2177    1.8067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8605   -2.8809   -0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120   -2.4170    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832   -3.8483    0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6974   -0.8922    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2049    1.4523   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526    3.1195   -0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536    2.4600   -0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288   -0.8244    0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3742    0.8990    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006   -0.1983   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929    2.5230   -0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297    1.9567   -0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768    1.2942   -1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6818   -2.0997    0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9352   -1.4846    1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  8  3  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 16 31  1  0
 16 32  1  0
M  END

423
  Mrv0541 02231214402D          

 17 17  0  0  1  0            999 V2000
    3.7935   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.9659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5 16  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014567

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC=C1OCC(O)COC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)

> <INCHI_KEY>
GNXFOGHNGIVQEH-UHFFFAOYSA-N

> <FORMULA>
C11H15NO5

> <MOLECULAR_WEIGHT>
241.2405

> <EXACT_MASS>
241.095022595

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.275226498817677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.4450462073333332

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.81327126592846

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.595917919817158

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3962357043964646

> <JCHEM_POLAR_SURFACE_AREA>
91.01

> <JCHEM_REFRACTIVITY>
59.067400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methocarbamol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014567
     RDKit          3D
Methocarbamol
 32 32  0  0  0  0  0  0  0  0999 V2000
   -3.3260   -2.8386    0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2601   -1.9193    0.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868   -0.5865    0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761   -0.1752    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1776    1.1508   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1484    2.0598   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8164    1.6778   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310    0.3548    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982   -0.1003    0.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213    0.1589    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    0.5791   -0.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154    1.7382   -1.4839 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0888    0.9495   -0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0205    0.0749   -0.3766 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486   -0.5073    0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4236   -1.4576    0.9338 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868   -0.2177    1.8067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8605   -2.8809   -0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120   -2.4170    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832   -3.8483    0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6974   -0.8922    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2049    1.4523   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526    3.1195   -0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536    2.4600   -0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288   -0.8244    0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3742    0.8990    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006   -0.1983   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929    2.5230   -0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297    1.9567   -0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768    1.2942   -1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6818   -2.0997    0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9352   -1.4846    1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  8  3  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 16 31  1  0
 16 32  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 423                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       7.081  -1.394   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       7.081   1.686   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       9.748   3.226   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.414  -2.934   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      12.416   3.226   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      11.082   5.536   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       8.415   0.916   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.415  -0.624   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.748   1.686   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.081  -2.934   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.748  -3.704   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.415  -3.704   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.748  -5.244   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.415  -5.244   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.081  -6.014   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.082   3.996   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.080  -3.704   0.000  0.00  0.00           C+0
CONECT    1    8   10                                                       
CONECT    2    7                                                            
CONECT    3    9   16                                                       
CONECT    4   11   17                                                       
CONECT    5   16                                                            
CONECT    6   16                                                            
CONECT    7    2    8    9                                                  
CONECT    8    1    7                                                       
CONECT    9    3    7                                                       
CONECT   10    1   11   12                                                  
CONECT   11    4   10   13                                                  
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   15                                                       
CONECT   15   13   14                                                       
CONECT   16    3    5    6                                                  
CONECT   17    4                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0014567
HETATM    1  C1  UNL     1      -3.326  -2.839   0.670  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.260  -1.919   0.552  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.587  -0.587   0.295  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.876  -0.175   0.161  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.178   1.151  -0.093  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.148   2.060  -0.210  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.816   1.678  -0.079  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.531   0.355   0.173  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.298  -0.100   0.308  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.021   0.159   0.289  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.660   0.579  -0.997  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.015   1.738  -1.484  1.00  0.00           O  
HETATM   13  C10 UNL     1       3.089   0.949  -0.836  1.00  0.00           C  
HETATM   14  O4  UNL     1       4.020   0.075  -0.377  1.00  0.00           O  
HETATM   15  C11 UNL     1       4.349  -0.507   0.780  1.00  0.00           C  
HETATM   16  N1  UNL     1       5.424  -1.458   0.934  1.00  0.00           N  
HETATM   17  O5  UNL     1       3.687  -0.218   1.807  1.00  0.00           O  
HETATM   18  H1  UNL     1      -3.861  -2.881  -0.314  1.00  0.00           H  
HETATM   19  H2  UNL     1      -4.012  -2.417   1.460  1.00  0.00           H  
HETATM   20  H3  UNL     1      -2.983  -3.848   0.937  1.00  0.00           H  
HETATM   21  H4  UNL     1      -4.697  -0.892   0.253  1.00  0.00           H  
HETATM   22  H5  UNL     1      -5.205   1.452  -0.196  1.00  0.00           H  
HETATM   23  H6  UNL     1      -3.353   3.119  -0.412  1.00  0.00           H  
HETATM   24  H7  UNL     1      -1.054   2.460  -0.162  1.00  0.00           H  
HETATM   25  H8  UNL     1       1.529  -0.824   0.640  1.00  0.00           H  
HETATM   26  H9  UNL     1       1.374   0.899   1.059  1.00  0.00           H  
HETATM   27  H10 UNL     1       1.501  -0.198  -1.790  1.00  0.00           H  
HETATM   28  H11 UNL     1       1.293   2.523  -0.949  1.00  0.00           H  
HETATM   29  H12 UNL     1       3.130   1.957  -0.287  1.00  0.00           H  
HETATM   30  H13 UNL     1       3.477   1.294  -1.866  1.00  0.00           H  
HETATM   31  H14 UNL     1       5.682  -2.100   0.171  1.00  0.00           H  
HETATM   32  H15 UNL     1       5.935  -1.485   1.828  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   21
CONECT    5    6    6   22
CONECT    6    7   23
CONECT    7    8    8   24
CONECT    8    9
CONECT    9   10
CONECT   10   11   25   26
CONECT   11   12   13   27
CONECT   12   28
CONECT   13   14   29   30
CONECT   14   15
CONECT   15   16   17   17
CONECT   16   31   32
END

HMDB0014567
     RDKit          3D
Methocarbamol
 32 32  0  0  0  0  0  0  0  0999 V2000
   -3.3260   -2.8386    0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2601   -1.9193    0.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868   -0.5865    0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761   -0.1752    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1776    1.1508   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1484    2.0598   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8164    1.6778   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310    0.3548    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982   -0.1003    0.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213    0.1589    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    0.5791   -0.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154    1.7382   -1.4839 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0888    0.9495   -0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0205    0.0749   -0.3766 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486   -0.5073    0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4236   -1.4576    0.9338 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868   -0.2177    1.8067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8605   -2.8809   -0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120   -2.4170    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832   -3.8483    0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6974   -0.8922    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2049    1.4523   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526    3.1195   -0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536    2.4600   -0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288   -0.8244    0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3742    0.8990    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006   -0.1983   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929    2.5230   -0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297    1.9567   -0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768    1.2942   -1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6818   -2.0997    0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9352   -1.4846    1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  8  3  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 16 31  1  0
 16 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Delaxin	Kegg
Robaxin	Kegg
Guaiphenesin carbamate	HMDB
Ortoton	HMDB
Parabaxin	HMDB
Parmed brand OF methocarbamol	HMDB
Shire brand OF methocarbamol	HMDB
Whitehall robins brand OF methocarbamol	HMDB
Carbamate, guaiphenesin	HMDB
Bastian brand OF methocarbamol	HMDB
Schwarz brand OF methocarbamol	HMDB
Whitehall-robins brand OF methocarbamol	HMDB
Alpharma brand OF methocarbamol	HMDB
Ipsen brand OF methocarbamol	HMDB
Lumirelax	HMDB
2-Hydroxy-3-(2-methoxyphenoxy)propyl carbamic acid	HMDB
Methocarbamol	MeSH

Chemical Formula

C₁₁H₁₅NO₅

Average Molecular Weight

241.2405

Monoisotopic Molecular Weight

241.095022595

IUPAC Name

2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate

Traditional Name

methocarbamol

CAS Registry Number

532-03-6

SMILES

COC1=CC=CC=C1OCC(O)COC(N)=O

InChI Identifier

InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)

InChI Key

GNXFOGHNGIVQEH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Anisole
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Carbamic acid ester
Carbonic acid derivative
Secondary alcohol
Ether
Alcohol
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

carbamate ester (CHEBI:77498 )
aromatic ether (CHEBI:77498 )
secondary alcohol (CHEBI:77498 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	93 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	4.21 g/L	Not Available
LogP	0.1	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.21 g/L	ALOGPS
logP	0.63	ALOGPS
logP	0.45	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	13.6	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.01 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	59.07 m³·mol⁻¹	ChemAxon
Polarizability	24.28 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]+	156.619	31661259
DarkChem	[M-H]-	154.609	31661259
DeepCCS	[M+H]+	152.17	30932474
DeepCCS	[M-H]-	149.812	30932474
DeepCCS	[M-2H]-	184.683	30932474
DeepCCS	[M+Na]+	160.429	30932474
AllCCS	[M+H]+	154.5	32859911
AllCCS	[M+H-H2O]+	150.9	32859911
AllCCS	[M+NH4]+	157.9	32859911
AllCCS	[M+Na]+	158.8	32859911
AllCCS	[M-H]-	154.7	32859911
AllCCS	[M+Na-2H]-	155.1	32859911
AllCCS	[M+HCOO]-	155.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methocarbamol	COC1=CC=CC=C1OCC(O)COC(N)=O	3344.9	Standard polar	33892256
Methocarbamol	COC1=CC=CC=C1OCC(O)COC(N)=O	2028.0	Standard non polar	33892256
Methocarbamol	COC1=CC=CC=C1OCC(O)COC(N)=O	2042.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methocarbamol,1TMS,isomer #1	COC1=CC=CC=C1OCC(COC(N)=O)O[Si](C)(C)C	2124.0	Semi standard non polar	33892256
Methocarbamol,1TMS,isomer #2	COC1=CC=CC=C1OCC(O)COC(=O)N[Si](C)(C)C	2171.0	Semi standard non polar	33892256
Methocarbamol,2TMS,isomer #1	COC1=CC=CC=C1OCC(COC(=O)N[Si](C)(C)C)O[Si](C)(C)C	2193.2	Semi standard non polar	33892256
Methocarbamol,2TMS,isomer #1	COC1=CC=CC=C1OCC(COC(=O)N[Si](C)(C)C)O[Si](C)(C)C	2149.0	Standard non polar	33892256
Methocarbamol,2TMS,isomer #1	COC1=CC=CC=C1OCC(COC(=O)N[Si](C)(C)C)O[Si](C)(C)C	2751.9	Standard polar	33892256
Methocarbamol,2TMS,isomer #2	COC1=CC=CC=C1OCC(O)COC(=O)N([Si](C)(C)C)[Si](C)(C)C	2233.0	Semi standard non polar	33892256
Methocarbamol,2TMS,isomer #2	COC1=CC=CC=C1OCC(O)COC(=O)N([Si](C)(C)C)[Si](C)(C)C	2201.8	Standard non polar	33892256
Methocarbamol,2TMS,isomer #2	COC1=CC=CC=C1OCC(O)COC(=O)N([Si](C)(C)C)[Si](C)(C)C	2842.5	Standard polar	33892256
Methocarbamol,3TMS,isomer #1	COC1=CC=CC=C1OCC(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2242.9	Semi standard non polar	33892256
Methocarbamol,3TMS,isomer #1	COC1=CC=CC=C1OCC(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2264.2	Standard non polar	33892256
Methocarbamol,3TMS,isomer #1	COC1=CC=CC=C1OCC(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2586.1	Standard polar	33892256
Methocarbamol,1TBDMS,isomer #1	COC1=CC=CC=C1OCC(COC(N)=O)O[Si](C)(C)C(C)(C)C	2370.0	Semi standard non polar	33892256
Methocarbamol,1TBDMS,isomer #2	COC1=CC=CC=C1OCC(O)COC(=O)N[Si](C)(C)C(C)(C)C	2405.0	Semi standard non polar	33892256
Methocarbamol,2TBDMS,isomer #1	COC1=CC=CC=C1OCC(COC(=O)N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2656.1	Semi standard non polar	33892256
Methocarbamol,2TBDMS,isomer #1	COC1=CC=CC=C1OCC(COC(=O)N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2542.3	Standard non polar	33892256
Methocarbamol,2TBDMS,isomer #1	COC1=CC=CC=C1OCC(COC(=O)N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2924.4	Standard polar	33892256
Methocarbamol,2TBDMS,isomer #2	COC1=CC=CC=C1OCC(O)COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2690.2	Semi standard non polar	33892256
Methocarbamol,2TBDMS,isomer #2	COC1=CC=CC=C1OCC(O)COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2579.4	Standard non polar	33892256
Methocarbamol,2TBDMS,isomer #2	COC1=CC=CC=C1OCC(O)COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2931.2	Standard polar	33892256
Methocarbamol,3TBDMS,isomer #1	COC1=CC=CC=C1OCC(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2921.5	Semi standard non polar	33892256
Methocarbamol,3TBDMS,isomer #1	COC1=CC=CC=C1OCC(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2837.9	Standard non polar	33892256
Methocarbamol,3TBDMS,isomer #1	COC1=CC=CC=C1OCC(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2853.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methocarbamol GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-9710000000-980d3da52c934f7c7bd5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methocarbamol GC-MS (1 TMS) - 70eV, Positive	splash10-00xr-6910000000-96596a05fea25f9b9da9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methocarbamol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methocarbamol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methocarbamol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methocarbamol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methocarbamol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methocarbamol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methocarbamol LC-ESI-qTof , Positive-QTOF	splash10-02t9-2900000000-df41a784aa756b8e064d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methocarbamol LC-ESI-qTof , Positive-QTOF	splash10-02t9-0900000000-97aeacf66e8410c23139	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methocarbamol , positive-QTOF	splash10-02t9-0900000000-97aeacf66e8410c23139	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methocarbamol , positive-QTOF	splash10-02t9-2900000000-df41a784aa756b8e064d	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methocarbamol 10V, Positive-QTOF	splash10-01ox-6690000000-0240e47386a15c1804d8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methocarbamol 20V, Positive-QTOF	splash10-01qc-4920000000-eb63058c3543efc5cdcf	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methocarbamol 40V, Positive-QTOF	splash10-0k96-9500000000-9b5b97f4533a1b752ad2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methocarbamol 10V, Negative-QTOF	splash10-0006-9310000000-4ccc9f94a44a1d4c1262	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methocarbamol 20V, Negative-QTOF	splash10-0006-9400000000-9316b2d72b3c35b16f3e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methocarbamol 40V, Negative-QTOF	splash10-052f-9600000000-3b2df45c09aa5d0c4699	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methocarbamol 10V, Negative-QTOF	splash10-00di-3900000000-190e2ca390beb82c694e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methocarbamol 20V, Negative-QTOF	splash10-06r6-9500000000-caee8c0531a78aa18aa3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methocarbamol 40V, Negative-QTOF	splash10-0006-9200000000-2610f183530ff463cd33	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methocarbamol 10V, Positive-QTOF	splash10-000x-1890000000-d1484116bfdf13d2198d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methocarbamol 20V, Positive-QTOF	splash10-0fb9-5900000000-7dec4f0d3ca139c5a53f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methocarbamol 40V, Positive-QTOF	splash10-0006-9300000000-c9bfd770d15c3694ff3b	2021-09-22	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

Cytoplasm

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	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00423	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00423	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00423

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3964

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Methocarbamol

METLIN ID

Not Available

PubChem Compound

4107

PDB ID

Not Available

ChEBI ID

77498

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

Sica DA, Comstock TJ, Davis J, Manning L, Powell R, Melikian A, Wright G: Pharmacokinetics and protein binding of methocarbamol in renal insufficiency and normals. Eur J Clin Pharmacol. 1990;39(2):193-4. [PubMed:2253675 ]

Enzymes

Enzyme Details

1. Carbonic anhydrase 1

General function:: Involved in carbonate dehydratase activity
Specific function:: Reversible hydration of carbon dioxide. Can hydrates cyanamide to urea.
Gene Name:: CA1
Uniprot ID:: P00915
Molecular weight:: 28870.0

References

Parr JS, Khalifah RG: Inhibition of carbonic anhydrases I and II by N-unsubstituted carbamate esters. J Biol Chem. 1992 Dec 15;267(35):25044-50. [PubMed:1460006 ]

Showing metabocard for Methocarbamol (HMDB0014567)

MOL for HMDB0014567 (Methocarbamol)

3D MOL for HMDB0014567 (Methocarbamol)

3D SDF for HMDB0014567 (Methocarbamol)

3D-SDF for HMDB0014567 (Methocarbamol)

PDB for HMDB0014567 (Methocarbamol)

3D PDB for HMDB0014567 (Methocarbamol)

SMILES for HMDB0014567 (Methocarbamol)

INCHI for HMDB0014567 (Methocarbamol)

Structure for HMDB0014567 (Methocarbamol)

3D Structure for HMDB0014567 (Methocarbamol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

References