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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 02:51:39 UTC

HMDB ID

HMDB0014539

Secondary Accession Numbers

HMDB14539

Metabolite Identification

Common Name

Carisoprodol

Description

Carisoprodol, also known as soma or isoprotane, belongs to the class of organic compounds known as carbamate esters. Carbamate esters are compounds containing an ester of carbamic acid with the general structure R2NC(=O)OR' (R' not H). They are esters of carbamic acids. Based on a literature review a small amount of articles have been published on Carisoprodol.

Structure

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

HMDB0014539
     RDKit          3D
Carisoprodol
 42 41  0  0  0  0  0  0  0  0999 V2000
   -4.5531   -2.1704   -0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830   -0.9702   -1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3702   -1.1652   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162   -0.1819   -0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357    0.0682   -1.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2633    1.0164    0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2732    1.9182    0.4095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4769    1.8799    0.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3958    2.9761    0.9141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8174    0.8614    1.6414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123   -1.0270   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0889   -0.1645   -0.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782   -0.5269    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763   -1.6957    0.5068 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    0.3510   -0.0517 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358   -0.0934    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962    0.1285   -0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4358    0.7471    1.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9793   -3.1087   -0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7933   -1.9769    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5035   -2.1875   -1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5860   -0.9798   -2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2473   -0.0794   -0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637   -2.2128   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5541   -1.3072    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465    0.2605   -2.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616    1.0118   -2.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -0.7561   -2.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941    0.6577    1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2626    1.5830    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4162    2.7718    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0742    3.9551    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2335   -1.3288    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182   -1.8149   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958    1.3252   -0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505   -1.1359    0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7598   -0.8275   -1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2616    0.9266   -1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7082    0.5104   -0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6945    1.7511    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7561    0.7750    2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3790    0.2355    1.6905 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  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  5 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 11 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
M  END

395
  Mrv0541 02231214392D          

 18 17  0  0  1  0            999 V2000
    6.3799   -0.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.4529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3634   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384    1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  2  0  0  0  0
  4 16  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  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
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014539

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(C)(COC(N)=O)COC(=O)NC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)

> <INCHI_KEY>
OFZCIYFFPZCNJE-UHFFFAOYSA-N

> <FORMULA>
C12H24N2O4

> <MOLECULAR_WEIGHT>
260.33

> <EXACT_MASS>
260.173607266

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.77196464252258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(carbamoyloxy)methyl]-2-methylpentyl N-(propan-2-yl)carbamate

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.9243119289999993

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561383387346432

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.057489105445953

> <JCHEM_POLAR_SURFACE_AREA>
90.64999999999999

> <JCHEM_REFRACTIVITY>
67.10079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Soma

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014539
     RDKit          3D
Carisoprodol
 42 41  0  0  0  0  0  0  0  0999 V2000
   -4.5531   -2.1704   -0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830   -0.9702   -1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3702   -1.1652   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162   -0.1819   -0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357    0.0682   -1.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2633    1.0164    0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2732    1.9182    0.4095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4769    1.8799    0.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3958    2.9761    0.9141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8174    0.8614    1.6414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123   -1.0270   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0889   -0.1645   -0.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782   -0.5269    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763   -1.6957    0.5068 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    0.3510   -0.0517 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358   -0.0934    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962    0.1285   -0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4358    0.7471    1.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9793   -3.1087   -0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7933   -1.9769    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5035   -2.1875   -1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5860   -0.9798   -2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2473   -0.0794   -0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637   -2.2128   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5541   -1.3072    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465    0.2605   -2.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616    1.0118   -2.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -0.7561   -2.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941    0.6577    1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2626    1.5830    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4162    2.7718    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0742    3.9551    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2335   -1.3288    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182   -1.8149   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958    1.3252   -0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505   -1.1359    0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7598   -0.8275   -1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2616    0.9266   -1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7082    0.5104   -0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6945    1.7511    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7561    0.7750    2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3790    0.2355    1.6905 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  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  5 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 11 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 395                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      11.909  -0.845   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       6.574  -0.845   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      13.243   1.465   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.241  -3.156   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      14.577  -0.845   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       3.907  -0.845   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       9.242  -0.845   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.472   0.488   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.576  -0.075   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.908  -1.615   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.012  -2.179   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.242   1.822   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.472   3.156   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.243  -0.075   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.910  -0.075   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.241  -1.615   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.910   1.465   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.244  -0.845   0.000  0.00  0.00           C+0
CONECT    1    9   14                                                       
CONECT    2   10   16                                                       
CONECT    3   14                                                            
CONECT    4   16                                                            
CONECT    5   14   15                                                       
CONECT    6   16                                                            
CONECT    7    8    9   10   11                                             
CONECT    8    7   12                                                       
CONECT    9    1    7                                                       
CONECT   10    2    7                                                       
CONECT   11    7                                                            
CONECT   12    8   13                                                       
CONECT   13   12                                                            
CONECT   14    1    3    5                                                  
CONECT   15    5   17   18                                                  
CONECT   16    2    4    6                                                  
CONECT   17   15                                                            
CONECT   18   15                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0014539
HETATM    1  C1  UNL     1      -4.553  -2.170  -0.586  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.683  -0.970  -1.010  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.370  -1.165  -0.338  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.316  -0.182  -0.523  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.936   0.068  -1.978  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.263   1.016   0.330  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.273   1.918   0.409  1.00  0.00           O  
HETATM    8  C7  UNL     1      -3.477   1.880   0.998  1.00  0.00           C  
HETATM    9  N1  UNL     1      -4.396   2.976   0.914  1.00  0.00           N  
HETATM   10  O2  UNL     1      -3.817   0.861   1.641  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.012  -1.027  -0.065  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.089  -0.165  -0.204  1.00  0.00           O  
HETATM   13  C9  UNL     1       2.378  -0.527   0.090  1.00  0.00           C  
HETATM   14  O4  UNL     1       2.576  -1.696   0.507  1.00  0.00           O  
HETATM   15  N2  UNL     1       3.498   0.351  -0.052  1.00  0.00           N  
HETATM   16  C10 UNL     1       4.836  -0.093   0.277  1.00  0.00           C  
HETATM   17  C11 UNL     1       5.696   0.129  -0.945  1.00  0.00           C  
HETATM   18  C12 UNL     1       5.436   0.747   1.408  1.00  0.00           C  
HETATM   19  H1  UNL     1      -3.979  -3.109  -0.631  1.00  0.00           H  
HETATM   20  H2  UNL     1      -4.793  -1.977   0.493  1.00  0.00           H  
HETATM   21  H3  UNL     1      -5.503  -2.188  -1.128  1.00  0.00           H  
HETATM   22  H4  UNL     1      -3.586  -0.980  -2.133  1.00  0.00           H  
HETATM   23  H5  UNL     1      -4.247  -0.079  -0.786  1.00  0.00           H  
HETATM   24  H6  UNL     1      -1.964  -2.213  -0.621  1.00  0.00           H  
HETATM   25  H7  UNL     1      -2.554  -1.307   0.767  1.00  0.00           H  
HETATM   26  H8  UNL     1       0.147   0.261  -2.105  1.00  0.00           H  
HETATM   27  H9  UNL     1      -1.462   1.012  -2.280  1.00  0.00           H  
HETATM   28  H10 UNL     1      -1.213  -0.756  -2.630  1.00  0.00           H  
HETATM   29  H11 UNL     1      -1.094   0.658   1.430  1.00  0.00           H  
HETATM   30  H12 UNL     1      -0.263   1.583   0.122  1.00  0.00           H  
HETATM   31  H13 UNL     1      -5.416   2.772   0.971  1.00  0.00           H  
HETATM   32  H14 UNL     1      -4.074   3.955   0.799  1.00  0.00           H  
HETATM   33  H15 UNL     1      -0.234  -1.329   0.949  1.00  0.00           H  
HETATM   34  H16 UNL     1       0.018  -1.815  -0.823  1.00  0.00           H  
HETATM   35  H17 UNL     1       3.396   1.325  -0.390  1.00  0.00           H  
HETATM   36  H18 UNL     1       4.851  -1.136   0.627  1.00  0.00           H  
HETATM   37  H19 UNL     1       5.760  -0.828  -1.506  1.00  0.00           H  
HETATM   38  H20 UNL     1       5.262   0.927  -1.604  1.00  0.00           H  
HETATM   39  H21 UNL     1       6.708   0.510  -0.652  1.00  0.00           H  
HETATM   40  H22 UNL     1       5.694   1.751   1.027  1.00  0.00           H  
HETATM   41  H23 UNL     1       4.756   0.775   2.282  1.00  0.00           H  
HETATM   42  H24 UNL     1       6.379   0.235   1.690  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4   24   25
CONECT    4    5    6   11
CONECT    5   26   27   28
CONECT    6    7   29   30
CONECT    7    8
CONECT    8    9   10   10
CONECT    9   31   32
CONECT   11   12   33   34
CONECT   12   13
CONECT   13   14   14   15
CONECT   15   16   35
CONECT   16   17   18   36
CONECT   17   37   38   39
CONECT   18   40   41   42
END

HMDB0014539
     RDKit          3D
Carisoprodol
 42 41  0  0  0  0  0  0  0  0999 V2000
   -4.5531   -2.1704   -0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830   -0.9702   -1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3702   -1.1652   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162   -0.1819   -0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357    0.0682   -1.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2633    1.0164    0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2732    1.9182    0.4095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4769    1.8799    0.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3958    2.9761    0.9141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8174    0.8614    1.6414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123   -1.0270   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0889   -0.1645   -0.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782   -0.5269    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763   -1.6957    0.5068 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    0.3510   -0.0517 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358   -0.0934    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962    0.1285   -0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4358    0.7471    1.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9793   -3.1087   -0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7933   -1.9769    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5035   -2.1875   -1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5860   -0.9798   -2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2473   -0.0794   -0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637   -2.2128   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5541   -1.3072    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465    0.2605   -2.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616    1.0118   -2.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -0.7561   -2.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941    0.6577    1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2626    1.5830    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4162    2.7718    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0742    3.9551    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2335   -1.3288    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182   -1.8149   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958    1.3252   -0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505   -1.1359    0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7598   -0.8275   -1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2616    0.9266   -1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7082    0.5104   -0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6945    1.7511    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7561    0.7750    2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3790    0.2355    1.6905 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  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  5 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 11 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+-)-2-Methyl-2-propyl-1,3-propanediol carbamate isopropylcarbamate	ChEBI
(1-Methylethyl)carbamic acid 2-(((aminocarbonyl)oxy)methyl)-2-methylpentyl ester	ChEBI
2-Methyl-2-propyl-1,3-propanediol carbamate isopropylcarbamate	ChEBI
2-Methyl-2-propyltrimethylene carbamate isopropylcarbamate	ChEBI
Carbamic acid 2-isopropylcarbamoyloxymethyl-2-methyl-pentyl ester	ChEBI
Carisoprodolum	ChEBI
Isopropyl meprobamate	ChEBI
N-Isopropy-2-methyl-2-propyl-1,3-propanediol dicarbamate	ChEBI
Soma	Kegg
(+-)-2-Methyl-2-propyl-1,3-propanediol carbamic acid isopropylcarbamic acid	Generator
(1-Methylethyl)carbamate 2-(((aminocarbonyl)oxy)methyl)-2-methylpentyl ester	Generator
2-Methyl-2-propyl-1,3-propanediol carbamic acid isopropylcarbamic acid	Generator
2-Methyl-2-propyltrimethylene carbamic acid isopropylcarbamic acid	Generator
Carbamate 2-isopropylcarbamoyloxymethyl-2-methyl-pentyl ester	Generator
Isopropyl meprobamic acid	Generator
N-Isopropy-2-methyl-2-propyl-1,3-propanediol dicarbamic acid	Generator
Carisoprodate	HMDB
Carisoprodatum	HMDB
Isomeprobamate	HMDB
Isoprotane	HMDB
Isoprothane	HMDB
Isopropylmeprobamate	HMDB
Mio relax	HMDB
Schein brand OF carisoprodol	HMDB
Somalgit	HMDB
Soprodol	HMDB
Vanadom	HMDB
Wallace brand 1 OF carisoprodol	HMDB
Belmac brand OF carisoprodol	HMDB
Carisoma	HMDB
Forest brand OF carisoprodol	HMDB
GM Pharmaceuticals brand OF carisoprodol	HMDB
Isobamate	HMDB
Carter horner brand OF carisoprodol	HMDB
Wallace brand 2 OF carisoprodol	HMDB
Wallace brand 3 OF carisoprodol	HMDB

Chemical Formula

C₁₂H₂₄N₂O₄

Average Molecular Weight

260.33

Monoisotopic Molecular Weight

260.173607266

IUPAC Name

2-[(carbamoyloxy)methyl]-2-methylpentyl N-(propan-2-yl)carbamate

Traditional Name

Soma

CAS Registry Number

78-44-4

SMILES

CCCC(C)(COC(N)=O)COC(=O)NC(C)C

InChI Identifier

InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)

InChI Key

OFZCIYFFPZCNJE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbamate esters. Carbamate esters are compounds containing an ester of carbamic acid with the general structure R2NC(=O)OR' (R' not H). They are esters of carbamic acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Carbamate esters

Alternative Parents

Substituents

Carbamic acid ester
Carbonic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

carbamate ester (CHEBI:3419 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Source

Exogenous

Exogenous (HMDB: HMDB0014539)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

Muscle relaxant (HMDB: HMDB0014539)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	92 - 93 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.79 g/L	Not Available
LogP	2.1	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	149.065	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001281

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.79 g/L	ALOGPS
logP	1.76	ALOGPS
logP	1.92	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	15.06	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	90.65 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	67.1 m³·mol⁻¹	ChemAxon
Polarizability	28.77 Å³	ChemAxon
Number of Rings	0	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]+	160.204	31661259
DarkChem	[M-H]-	157.258	31661259
DeepCCS	[M+H]+	166.157	30932474
DeepCCS	[M-H]-	163.799	30932474
DeepCCS	[M-2H]-	196.685	30932474
DeepCCS	[M+Na]+	172.25	30932474
AllCCS	[M+H]+	164.7	32859911
AllCCS	[M+H-H2O]+	161.6	32859911
AllCCS	[M+NH4]+	167.5	32859911
AllCCS	[M+Na]+	168.3	32859911
AllCCS	[M-H]-	163.2	32859911
AllCCS	[M+Na-2H]-	164.3	32859911
AllCCS	[M+HCOO]-	165.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Carisoprodol	CCCC(C)(COC(N)=O)COC(=O)NC(C)C	2733.5	Standard polar	33892256
Carisoprodol	CCCC(C)(COC(N)=O)COC(=O)NC(C)C	1814.0	Standard non polar	33892256
Carisoprodol	CCCC(C)(COC(N)=O)COC(=O)NC(C)C	1897.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Carisoprodol,1TMS,isomer #1	CCCC(C)(COC(=O)NC(C)C)COC(=O)N[Si](C)(C)C	1990.9	Semi standard non polar	33892256
Carisoprodol,1TMS,isomer #1	CCCC(C)(COC(=O)NC(C)C)COC(=O)N[Si](C)(C)C	1956.5	Standard non polar	33892256
Carisoprodol,1TMS,isomer #1	CCCC(C)(COC(=O)NC(C)C)COC(=O)N[Si](C)(C)C	2590.3	Standard polar	33892256
Carisoprodol,1TMS,isomer #2	CCCC(C)(COC(N)=O)COC(=O)N(C(C)C)[Si](C)(C)C	1978.9	Semi standard non polar	33892256
Carisoprodol,1TMS,isomer #2	CCCC(C)(COC(N)=O)COC(=O)N(C(C)C)[Si](C)(C)C	1898.2	Standard non polar	33892256
Carisoprodol,1TMS,isomer #2	CCCC(C)(COC(N)=O)COC(=O)N(C(C)C)[Si](C)(C)C	2951.2	Standard polar	33892256
Carisoprodol,2TMS,isomer #1	CCCC(C)(COC(=O)N[Si](C)(C)C)COC(=O)N(C(C)C)[Si](C)(C)C	2056.0	Semi standard non polar	33892256
Carisoprodol,2TMS,isomer #1	CCCC(C)(COC(=O)N[Si](C)(C)C)COC(=O)N(C(C)C)[Si](C)(C)C	2040.5	Standard non polar	33892256
Carisoprodol,2TMS,isomer #1	CCCC(C)(COC(=O)N[Si](C)(C)C)COC(=O)N(C(C)C)[Si](C)(C)C	2337.0	Standard polar	33892256
Carisoprodol,2TMS,isomer #2	CCCC(C)(COC(=O)NC(C)C)COC(=O)N([Si](C)(C)C)[Si](C)(C)C	2057.1	Semi standard non polar	33892256
Carisoprodol,2TMS,isomer #2	CCCC(C)(COC(=O)NC(C)C)COC(=O)N([Si](C)(C)C)[Si](C)(C)C	2048.3	Standard non polar	33892256
Carisoprodol,2TMS,isomer #2	CCCC(C)(COC(=O)NC(C)C)COC(=O)N([Si](C)(C)C)[Si](C)(C)C	2378.5	Standard polar	33892256
Carisoprodol,3TMS,isomer #1	CCCC(C)(COC(=O)N(C(C)C)[Si](C)(C)C)COC(=O)N([Si](C)(C)C)[Si](C)(C)C	2089.4	Semi standard non polar	33892256
Carisoprodol,3TMS,isomer #1	CCCC(C)(COC(=O)N(C(C)C)[Si](C)(C)C)COC(=O)N([Si](C)(C)C)[Si](C)(C)C	2148.2	Standard non polar	33892256
Carisoprodol,3TMS,isomer #1	CCCC(C)(COC(=O)N(C(C)C)[Si](C)(C)C)COC(=O)N([Si](C)(C)C)[Si](C)(C)C	2151.1	Standard polar	33892256
Carisoprodol,1TBDMS,isomer #1	CCCC(C)(COC(=O)NC(C)C)COC(=O)N[Si](C)(C)C(C)(C)C	2205.6	Semi standard non polar	33892256
Carisoprodol,1TBDMS,isomer #1	CCCC(C)(COC(=O)NC(C)C)COC(=O)N[Si](C)(C)C(C)(C)C	2124.0	Standard non polar	33892256
Carisoprodol,1TBDMS,isomer #1	CCCC(C)(COC(=O)NC(C)C)COC(=O)N[Si](C)(C)C(C)(C)C	2623.7	Standard polar	33892256
Carisoprodol,1TBDMS,isomer #2	CCCC(C)(COC(N)=O)COC(=O)N(C(C)C)[Si](C)(C)C(C)(C)C	2225.9	Semi standard non polar	33892256
Carisoprodol,1TBDMS,isomer #2	CCCC(C)(COC(N)=O)COC(=O)N(C(C)C)[Si](C)(C)C(C)(C)C	2119.0	Standard non polar	33892256
Carisoprodol,1TBDMS,isomer #2	CCCC(C)(COC(N)=O)COC(=O)N(C(C)C)[Si](C)(C)C(C)(C)C	2955.3	Standard polar	33892256
Carisoprodol,2TBDMS,isomer #1	CCCC(C)(COC(=O)N[Si](C)(C)C(C)(C)C)COC(=O)N(C(C)C)[Si](C)(C)C(C)(C)C	2505.2	Semi standard non polar	33892256
Carisoprodol,2TBDMS,isomer #1	CCCC(C)(COC(=O)N[Si](C)(C)C(C)(C)C)COC(=O)N(C(C)C)[Si](C)(C)C(C)(C)C	2389.0	Standard non polar	33892256
Carisoprodol,2TBDMS,isomer #1	CCCC(C)(COC(=O)N[Si](C)(C)C(C)(C)C)COC(=O)N(C(C)C)[Si](C)(C)C(C)(C)C	2526.8	Standard polar	33892256
Carisoprodol,2TBDMS,isomer #2	CCCC(C)(COC(=O)NC(C)C)COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2514.5	Semi standard non polar	33892256
Carisoprodol,2TBDMS,isomer #2	CCCC(C)(COC(=O)NC(C)C)COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2410.0	Standard non polar	33892256
Carisoprodol,2TBDMS,isomer #2	CCCC(C)(COC(=O)NC(C)C)COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2530.4	Standard polar	33892256
Carisoprodol,3TBDMS,isomer #1	CCCC(C)(COC(=O)N(C(C)C)[Si](C)(C)C(C)(C)C)COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2758.1	Semi standard non polar	33892256
Carisoprodol,3TBDMS,isomer #1	CCCC(C)(COC(=O)N(C(C)C)[Si](C)(C)C(C)(C)C)COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2677.9	Standard non polar	33892256
Carisoprodol,3TBDMS,isomer #1	CCCC(C)(COC(=O)N(C(C)C)[Si](C)(C)C(C)(C)C)COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2484.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Carisoprodol EI-B (Non-derivatized)	splash10-0a4i-9200000000-7ee2bc67a583d40d99b8	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Carisoprodol EI-B (Non-derivatized)	splash10-0a4i-9200000000-7ee2bc67a583d40d99b8	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carisoprodol GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9320000000-ea5623d29b47a08ec316	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carisoprodol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carisoprodol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a4l-9200000000-84ceb4ca447a62939b63	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carisoprodol LC-ESI-qTof , Positive-QTOF	splash10-056r-1920000000-df362ad4c912b7d0fb43	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carisoprodol LC-ESI-QFT , positive-QTOF	splash10-004i-4910000000-0fe5eef3c39360c36d38	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carisoprodol LC-ESI-QFT , positive-QTOF	splash10-01ot-9300000000-94d7b1adea0d831c0950	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carisoprodol LC-ESI-QFT , positive-QTOF	splash10-03dj-9100000000-a99d65f53726ca3b6116	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carisoprodol LC-ESI-QFT , positive-QTOF	splash10-03di-9000000000-618eb5a23da29ec51cb6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carisoprodol LC-ESI-QFT , positive-QTOF	splash10-03di-9000000000-d2d07fc2a5972fd4e9f8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carisoprodol LC-ESI-QFT , positive-QTOF	splash10-03di-9000000000-007521fa65c254bad2b6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carisoprodol , positive-QTOF	splash10-056r-1920000000-df362ad4c912b7d0fb43	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carisoprodol 90V, Positive-QTOF	splash10-03di-9000000000-bf1fe057c44420039b3a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carisoprodol 15V, Positive-QTOF	splash10-004i-4910000000-e7f506802140a9e5d5f6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carisoprodol 45V, Positive-QTOF	splash10-03dj-9100000000-ab0f09b2ddbd1ef81090	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carisoprodol 30V, Positive-QTOF	splash10-01ot-9300000000-1ebfa5d842a1f8d54673	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carisoprodol 60V, Positive-QTOF	splash10-03di-9000000000-ef44fb81f70af0bfd465	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carisoprodol 75V, Positive-QTOF	splash10-03di-9000000000-a7cb3ad99f7b8bfb6ed9	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carisoprodol 10V, Positive-QTOF	splash10-03di-6490000000-046fd220fa245140ddab	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carisoprodol 20V, Positive-QTOF	splash10-0a4i-9320000000-b08ca9d93b628ea8b4f3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carisoprodol 40V, Positive-QTOF	splash10-052f-9100000000-4f09dfa1c188e3251a65	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carisoprodol 10V, Negative-QTOF	splash10-000x-9010000000-548142f811b5a3632f8d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carisoprodol 20V, Negative-QTOF	splash10-0006-9000000000-37215ebd46867ac40f9f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carisoprodol 40V, Negative-QTOF	splash10-052f-9100000000-46650c3ec5dedc27b7ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carisoprodol 10V, Positive-QTOF	splash10-0lxt-7970000000-bf2aa9b29774479d4c05	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carisoprodol 20V, Positive-QTOF	splash10-0f6t-9410000000-9352c9b82fc7d1079dd7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carisoprodol 40V, Positive-QTOF	splash10-03ec-9100000000-c1581d5627d6283a4fbf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carisoprodol 10V, Negative-QTOF	splash10-0adi-2960000000-0132a40d2da121a22471	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carisoprodol 20V, Negative-QTOF	splash10-003r-3900000000-5ed690941e48fd4fa317	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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 DB00395	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00395	21059682	details

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00395

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00032142

Chemspider ID

2478

KEGG Compound ID

C07927

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Carisoprodol

METLIN ID

Not Available

PubChem Compound

2576

PDB ID

Not Available

ChEBI ID

3419

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

Littrell RA, Hayes LR, Stillner V: Carisoprodol (Soma): a new and cautious perspective on an old agent. South Med J. 1993 Jul;86(7):753-6. [PubMed:8322081 ]
Chou R, Peterson K, Helfand M: Comparative efficacy and safety of skeletal muscle relaxants for spasticity and musculoskeletal conditions: a systematic review. J Pain Symptom Manage. 2004 Aug;28(2):140-75. [PubMed:15276195 ]
Toth PP, Urtis J: Commonly used muscle relaxant therapies for acute low back pain: a review of carisoprodol, cyclobenzaprine hydrochloride, and metaxalone. Clin Ther. 2004 Sep;26(9):1355-67. [PubMed:15530999 ]

Enzymes

Enzyme Details

1. Cytochrome P450 2C19

General function:: Involved in monooxygenase activity
Specific function:: Responsible for the metabolism of a number of therapeutic agents such as the anticonvulsant drug S-mephenytoin, omeprazole, proguanil, certain barbiturates, diazepam, propranolol, citalopram and imipramine.
Gene Name:: CYP2C19
Uniprot ID:: P33261
Molecular weight:: 55944.565

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Showing metabocard for Carisoprodol (HMDB0014539)

MOL for HMDB0014539 (Carisoprodol)

3D MOL for HMDB0014539 (Carisoprodol)

3D SDF for HMDB0014539 (Carisoprodol)

3D-SDF for HMDB0014539 (Carisoprodol)

PDB for HMDB0014539 (Carisoprodol)

3D PDB for HMDB0014539 (Carisoprodol)

SMILES for HMDB0014539 (Carisoprodol)

INCHI for HMDB0014539 (Carisoprodol)

Structure for HMDB0014539 (Carisoprodol)

3D Structure for HMDB0014539 (Carisoprodol)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References