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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 02:51:35 UTC

HMDB ID

HMDB0014336

Secondary Accession Numbers

HMDB14336

Metabolite Identification

Common Name

Carbidopa

Description

Carbidopa is only found in individuals that have used or taken this drug. It is an inhibitor of DOPA decarboxylase, preventing conversion of levodopa to dopamine. It is used in parkinson disease to reduce peripheral adverse effects of levodopa. It has no antiparkinson actions by itself. [PubChem]When mixed with levodopa, carbidopa inhibits the peripheral conversion of levodopa to dopamine and the decarboxylation of oxitriptan to serotonin by aromatic L-amino acid decarboxylase. This results in increased amount of levodopa and oxitriptan available for transport to the CNS. Carbidopa also inhibits the metabolism of levodopa in the GI tract, thus, increasing the bioavailability of levodopa.

Structure

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

HMDB0014336
     RDKit          3D
Carbidopa
 30 30  0  0  0  0  0  0  0  0999 V2000
   -1.4487    1.5338    1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941    0.3793   -0.0343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7883    0.6484   -1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6093    0.4763   -0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588    1.3922    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5477    1.1209    0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619   -0.0492    0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4086   -0.3304    0.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090   -0.9993   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2187   -2.1260   -0.7755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735   -0.7380   -0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2858   -0.7733    0.8307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167   -1.9675    0.1340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211    0.3255   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8720    1.2798    0.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8527   -0.7662   -0.7153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3728    1.5361    1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6029    1.2653    1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766    2.4738    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747    1.7362   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    0.0944   -2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    2.3657    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0310    1.8836    1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0055    0.2358    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0106   -2.9333   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512   -1.4303   -1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370   -0.5997    0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691   -1.8747   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -2.7431    0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2017   -1.4162    0.0384 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
  2 12  1  0
 12 13  1  0
  2 14  1  6
 14 15  2  0
 14 16  1  0
 11  4  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  5 22  1  0
  6 23  1  0
  8 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 16 30  1  0
M  END


  Mrv1652306061823312D          

 16 16  0  0  1  0            999 V2000
   15.4489   -5.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4489   -5.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7332   -4.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7332   -6.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0175   -5.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0175   -5.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3019   -4.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3019   -6.3417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1646   -4.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8802   -5.0992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5959   -4.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3016   -5.0992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5959   -3.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3037   -5.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4667   -5.6856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2579   -6.4808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  9  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 14 10  1  0  0  0  0
 10 15  1  1  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014336

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@](CC1=CC(O)=C(O)C=C1)(NN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1

> <INCHI_KEY>
TZFNLOMSOLWIDK-JTQLQIEISA-N

> <FORMULA>
C10H14N2O4

> <MOLECULAR_WEIGHT>
226.2292

> <EXACT_MASS>
226.095356946

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.806808336346297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
-1.2078362008406989

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.28650563164388

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3544595300449216

> <JCHEM_PKA_STRONGEST_BASIC>
5.663329899668677

> <JCHEM_POLAR_SURFACE_AREA>
115.80999999999999

> <JCHEM_REFRACTIVITY>
68.7683

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbidopa

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014336
     RDKit          3D
Carbidopa
 30 30  0  0  0  0  0  0  0  0999 V2000
   -1.4487    1.5338    1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941    0.3793   -0.0343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7883    0.6484   -1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6093    0.4763   -0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588    1.3922    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5477    1.1209    0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619   -0.0492    0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4086   -0.3304    0.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090   -0.9993   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2187   -2.1260   -0.7755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735   -0.7380   -0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2858   -0.7733    0.8307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167   -1.9675    0.1340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211    0.3255   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8720    1.2798    0.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8527   -0.7662   -0.7153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3728    1.5361    1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6029    1.2653    1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766    2.4738    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747    1.7362   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    0.0944   -2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    2.3657    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0310    1.8836    1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0055    0.2358    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0106   -2.9333   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512   -1.4303   -1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370   -0.5997    0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691   -1.8747   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -2.7431    0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2017   -1.4162    0.0384 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
  2 12  1  0
 12 13  1  0
  2 14  1  6
 14 15  2  0
 14 16  1  0
 11  4  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  5 22  1  0
  6 23  1  0
  8 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 16 30  1  0
M  END

HEADER    PROTEIN                                 06-JUN-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-JUN-18         0                                  
HETATM    1  C   UNK     0      28.838  -9.537   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.838 -11.077   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.502  -8.758   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.502 -11.838   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.166  -9.537   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.166 -11.077   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      24.830  -8.758   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      24.830 -11.838   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      30.174  -8.758   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.510  -9.519   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.846  -8.758   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      34.163  -9.519   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      32.846  -7.218   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      30.434 -10.632   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      32.605 -10.613   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      32.215 -12.097   0.000  0.00  0.00           N+0
CONECT    1    2    3    9                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6    7                                                  
CONECT    6    4    5    8                                                  
CONECT    7    5                                                            
CONECT    8    6                                                            
CONECT    9    1   10                                                       
CONECT   10    9   11   14   15                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   10                                                            
CONECT   15   10   16                                                       
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0014336
HETATM    1  C1  UNL     1      -1.449   1.534   1.031  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.694   0.379  -0.034  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.788   0.648  -1.154  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.609   0.476  -0.666  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.259   1.392   0.106  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.548   1.121   0.579  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.162  -0.049   0.270  1.00  0.00           C  
HETATM    8  O1  UNL     1       4.409  -0.330   0.694  1.00  0.00           O  
HETATM    9  C8  UNL     1       2.509  -0.999  -0.525  1.00  0.00           C  
HETATM   10  O2  UNL     1       3.219  -2.126  -0.775  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.274  -0.738  -0.978  1.00  0.00           C  
HETATM   12  N1  UNL     1      -1.286  -0.773   0.831  1.00  0.00           N  
HETATM   13  N2  UNL     1      -1.417  -1.968   0.134  1.00  0.00           N  
HETATM   14  C10 UNL     1      -3.121   0.326  -0.165  1.00  0.00           C  
HETATM   15  O3  UNL     1      -3.872   1.280   0.242  1.00  0.00           O  
HETATM   16  O4  UNL     1      -3.853  -0.766  -0.715  1.00  0.00           O  
HETATM   17  H1  UNL     1      -2.373   1.536   1.669  1.00  0.00           H  
HETATM   18  H2  UNL     1      -0.603   1.265   1.663  1.00  0.00           H  
HETATM   19  H3  UNL     1      -1.377   2.474   0.496  1.00  0.00           H  
HETATM   20  H4  UNL     1      -0.875   1.736  -1.447  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.959   0.094  -2.095  1.00  0.00           H  
HETATM   22  H6  UNL     1       0.873   2.366   0.380  1.00  0.00           H  
HETATM   23  H7  UNL     1       3.031   1.884   1.187  1.00  0.00           H  
HETATM   24  H8  UNL     1       5.005   0.236   1.318  1.00  0.00           H  
HETATM   25  H9  UNL     1       3.011  -2.933  -1.284  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.751  -1.430  -1.585  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.237  -0.600   0.942  1.00  0.00           H  
HETATM   28  H12 UNL     1      -1.769  -1.875  -0.826  1.00  0.00           H  
HETATM   29  H13 UNL     1      -1.785  -2.743   0.670  1.00  0.00           H  
HETATM   30  H14 UNL     1      -4.202  -1.416   0.038  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   12   14
CONECT    3    4   20   21
CONECT    4    5    5   11
CONECT    5    6   22
CONECT    6    7    7   23
CONECT    7    8    9
CONECT    8   24
CONECT    9   10   11   11
CONECT   10   25
CONECT   11   26
CONECT   12   13   27
CONECT   13   28   29
CONECT   14   15   15   16
CONECT   16   30
END

HMDB0014336
     RDKit          3D
Carbidopa
 30 30  0  0  0  0  0  0  0  0999 V2000
   -1.4487    1.5338    1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941    0.3793   -0.0343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7883    0.6484   -1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6093    0.4763   -0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588    1.3922    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5477    1.1209    0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619   -0.0492    0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4086   -0.3304    0.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090   -0.9993   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2187   -2.1260   -0.7755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735   -0.7380   -0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2858   -0.7733    0.8307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167   -1.9675    0.1340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211    0.3255   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8720    1.2798    0.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8527   -0.7662   -0.7153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3728    1.5361    1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6029    1.2653    1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766    2.4738    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747    1.7362   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    0.0944   -2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    2.3657    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0310    1.8836    1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0055    0.2358    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0106   -2.9333   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512   -1.4303   -1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370   -0.5997    0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691   -1.8747   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -2.7431    0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2017   -1.4162    0.0384 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
  2 12  1  0
 12 13  1  0
  2 14  1  6
 14 15  2  0
 14 16  1  0
 11  4  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  5 22  1  0
  6 23  1  0
  8 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 16 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(-)-L-alpha-Hydrazino-3,4-dihydroxy-alpha-methylhydrocinnamic acid	ChEBI
(AlphaS)-alpha-hydrazino-3,4-dihydroxy-alpha-methylbenzenepropanoic acid	ChEBI
(S)-(-)-Carbidopa	ChEBI
(S)-Carbidopa	ChEBI
Carbidopum	ChEBI
L-3-(3,4-Dihydroxyphenyl)-2-methyl-2-hydrazinopropionic acid	ChEBI
L-alpha-Methyldopahydrazine	ChEBI
(-)-L-a-Hydrazino-3,4-dihydroxy-a-methylhydrocinnamate	Generator
(-)-L-a-Hydrazino-3,4-dihydroxy-a-methylhydrocinnamic acid	Generator
(-)-L-alpha-Hydrazino-3,4-dihydroxy-alpha-methylhydrocinnamate	Generator
(-)-L-Α-hydrazino-3,4-dihydroxy-α-methylhydrocinnamate	Generator
(-)-L-Α-hydrazino-3,4-dihydroxy-α-methylhydrocinnamic acid	Generator
(AlphaS)-a-hydrazino-3,4-dihydroxy-a-methylbenzenepropanoate	Generator
(AlphaS)-a-hydrazino-3,4-dihydroxy-a-methylbenzenepropanoic acid	Generator
(AlphaS)-alpha-hydrazino-3,4-dihydroxy-alpha-methylbenzenepropanoate	Generator
(AlphaS)-α-hydrazino-3,4-dihydroxy-α-methylbenzenepropanoate	Generator
(AlphaS)-α-hydrazino-3,4-dihydroxy-α-methylbenzenepropanoic acid	Generator
L-3-(3,4-Dihydroxyphenyl)-2-methyl-2-hydrazinopropionate	Generator
L-a-Methyldopahydrazine	Generator
L-Α-methyldopahydrazine	Generator
Lodosin	HMDB
Carbidopa, (R)-isomer	HMDB
Carbidopa, (S)-isomer	HMDB
Lodosyn	HMDB
Methyldopahydrazine	HMDB
Carbidopa	MeSH

Chemical Formula

C₁₀H₁₄N₂O₄

Average Molecular Weight

226.2292

Monoisotopic Molecular Weight

226.095356946

IUPAC Name

(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid

Traditional Name

carbidopa

CAS Registry Number

28860-95-9

SMILES

C[C@@](CC1=CC(O)=C(O)C=C1)(NN)C(O)=O

InChI Identifier

InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1

InChI Key

TZFNLOMSOLWIDK-JTQLQIEISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic acids

Alternative Parents

Substituents

3-phenylpropanoic-acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Phenylpropane
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxylic acid derivative
Carboxylic acid
Alkylhydrazine
Monocarboxylic acid or derivatives
Organopnictogen compound
Hydrazine derivative
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:39585 )
catechols (CHEBI:39585 )
hydrazines (CHEBI:39585 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	203 - 205 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-1.9	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	142.36	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001403

Predicted Molecular Properties

Property	Value	Source
logP	-0.16	ALOGPS
logP	-1.2	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	2.35	ChemAxon
pKa (Strongest Basic)	5.66	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	115.81 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	68.77 m³·mol⁻¹	ChemAxon
Polarizability	21.81 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	149.364	30932474
DeepCCS	[M-H]-	146.969	30932474
DeepCCS	[M-2H]-	180.232	30932474
DeepCCS	[M+Na]+	155.277	30932474
AllCCS	[M+H]+	150.8	32859911
AllCCS	[M+H-H2O]+	147.0	32859911
AllCCS	[M+NH4]+	154.4	32859911
AllCCS	[M+Na]+	155.4	32859911
AllCCS	[M-H]-	149.2	32859911
AllCCS	[M+Na-2H]-	149.7	32859911
AllCCS	[M+HCOO]-	150.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Carbidopa	C[C@@](CC1=CC(O)=C(O)C=C1)(NN)C(O)=O	3627.5	Standard polar	33892256
Carbidopa	C[C@@](CC1=CC(O)=C(O)C=C1)(NN)C(O)=O	2377.6	Standard non polar	33892256
Carbidopa	C[C@@](CC1=CC(O)=C(O)C=C1)(NN)C(O)=O	2230.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Carbidopa,1TMS,isomer #1	C[C@@](CC1=CC=C(O)C(O[Si](C)(C)C)=C1)(NN)C(=O)O	2231.7	Semi standard non polar	33892256
Carbidopa,1TMS,isomer #2	C[C@@](CC1=CC=C(O[Si](C)(C)C)C(O)=C1)(NN)C(=O)O	2259.2	Semi standard non polar	33892256
Carbidopa,1TMS,isomer #3	C[C@@](CC1=CC=C(O)C(O)=C1)(NN)C(=O)O[Si](C)(C)C	2288.2	Semi standard non polar	33892256
Carbidopa,1TMS,isomer #4	C[C@@](CC1=CC=C(O)C(O)=C1)(NN[Si](C)(C)C)C(=O)O	2331.5	Semi standard non polar	33892256
Carbidopa,1TMS,isomer #5	C[C@](CC1=CC=C(O)C(O)=C1)(C(=O)O)N(N)[Si](C)(C)C	2323.9	Semi standard non polar	33892256
Carbidopa,2TMS,isomer #1	C[C@@](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)(NN)C(=O)O	2233.3	Semi standard non polar	33892256
Carbidopa,2TMS,isomer #10	C[C@](CC1=CC=C(O)C(O)=C1)(C(=O)O)N(N[Si](C)(C)C)[Si](C)(C)C	2397.5	Semi standard non polar	33892256
Carbidopa,2TMS,isomer #11	C[C@@](CC1=CC=C(O)C(O)=C1)(NN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2493.6	Semi standard non polar	33892256
Carbidopa,2TMS,isomer #2	C[C@@](CC1=CC=C(O)C(O[Si](C)(C)C)=C1)(NN)C(=O)O[Si](C)(C)C	2151.4	Semi standard non polar	33892256
Carbidopa,2TMS,isomer #3	C[C@@](CC1=CC=C(O)C(O[Si](C)(C)C)=C1)(NN[Si](C)(C)C)C(=O)O	2222.4	Semi standard non polar	33892256
Carbidopa,2TMS,isomer #4	C[C@](CC1=CC=C(O)C(O[Si](C)(C)C)=C1)(C(=O)O)N(N)[Si](C)(C)C	2279.1	Semi standard non polar	33892256
Carbidopa,2TMS,isomer #5	C[C@@](CC1=CC=C(O[Si](C)(C)C)C(O)=C1)(NN)C(=O)O[Si](C)(C)C	2186.4	Semi standard non polar	33892256
Carbidopa,2TMS,isomer #6	C[C@@](CC1=CC=C(O[Si](C)(C)C)C(O)=C1)(NN[Si](C)(C)C)C(=O)O	2248.7	Semi standard non polar	33892256
Carbidopa,2TMS,isomer #7	C[C@](CC1=CC=C(O[Si](C)(C)C)C(O)=C1)(C(=O)O)N(N)[Si](C)(C)C	2305.7	Semi standard non polar	33892256
Carbidopa,2TMS,isomer #8	C[C@@](CC1=CC=C(O)C(O)=C1)(NN[Si](C)(C)C)C(=O)O[Si](C)(C)C	2262.1	Semi standard non polar	33892256
Carbidopa,2TMS,isomer #9	C[C@](CC1=CC=C(O)C(O)=C1)(C(=O)O[Si](C)(C)C)N(N)[Si](C)(C)C	2300.1	Semi standard non polar	33892256
Carbidopa,3TMS,isomer #1	C[C@@](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)(NN)C(=O)O[Si](C)(C)C	2186.6	Semi standard non polar	33892256
Carbidopa,3TMS,isomer #10	C[C@](CC1=CC=C(O[Si](C)(C)C)C(O)=C1)(C(=O)O)N(N[Si](C)(C)C)[Si](C)(C)C	2362.8	Semi standard non polar	33892256
Carbidopa,3TMS,isomer #11	C[C@@](CC1=CC=C(O[Si](C)(C)C)C(O)=C1)(NN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2434.0	Semi standard non polar	33892256
Carbidopa,3TMS,isomer #12	C[C@](CC1=CC=C(O)C(O)=C1)(C(=O)O[Si](C)(C)C)N(N[Si](C)(C)C)[Si](C)(C)C	2337.7	Semi standard non polar	33892256
Carbidopa,3TMS,isomer #13	C[C@@](CC1=CC=C(O)C(O)=C1)(NN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2440.8	Semi standard non polar	33892256
Carbidopa,3TMS,isomer #14	C[C@](CC1=CC=C(O)C(O)=C1)(C(=O)O)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2568.3	Semi standard non polar	33892256
Carbidopa,3TMS,isomer #2	C[C@@](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)(NN[Si](C)(C)C)C(=O)O	2234.7	Semi standard non polar	33892256
Carbidopa,3TMS,isomer #3	C[C@](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)(C(=O)O)N(N)[Si](C)(C)C	2301.2	Semi standard non polar	33892256
Carbidopa,3TMS,isomer #4	C[C@@](CC1=CC=C(O)C(O[Si](C)(C)C)=C1)(NN[Si](C)(C)C)C(=O)O[Si](C)(C)C	2173.3	Semi standard non polar	33892256
Carbidopa,3TMS,isomer #5	C[C@](CC1=CC=C(O)C(O[Si](C)(C)C)=C1)(C(=O)O[Si](C)(C)C)N(N)[Si](C)(C)C	2241.5	Semi standard non polar	33892256
Carbidopa,3TMS,isomer #6	C[C@](CC1=CC=C(O)C(O[Si](C)(C)C)=C1)(C(=O)O)N(N[Si](C)(C)C)[Si](C)(C)C	2348.8	Semi standard non polar	33892256
Carbidopa,3TMS,isomer #7	C[C@@](CC1=CC=C(O)C(O[Si](C)(C)C)=C1)(NN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2410.4	Semi standard non polar	33892256
Carbidopa,3TMS,isomer #8	C[C@@](CC1=CC=C(O[Si](C)(C)C)C(O)=C1)(NN[Si](C)(C)C)C(=O)O[Si](C)(C)C	2187.6	Semi standard non polar	33892256
Carbidopa,3TMS,isomer #9	C[C@](CC1=CC=C(O[Si](C)(C)C)C(O)=C1)(C(=O)O[Si](C)(C)C)N(N)[Si](C)(C)C	2262.7	Semi standard non polar	33892256
Carbidopa,4TMS,isomer #1	C[C@@](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)(NN[Si](C)(C)C)C(=O)O[Si](C)(C)C	2231.3	Semi standard non polar	33892256
Carbidopa,4TMS,isomer #1	C[C@@](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)(NN[Si](C)(C)C)C(=O)O[Si](C)(C)C	2200.3	Standard non polar	33892256
Carbidopa,4TMS,isomer #1	C[C@@](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)(NN[Si](C)(C)C)C(=O)O[Si](C)(C)C	2378.9	Standard polar	33892256
Carbidopa,4TMS,isomer #10	C[C@](CC1=CC=C(O[Si](C)(C)C)C(O)=C1)(C(=O)O)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2549.6	Semi standard non polar	33892256
Carbidopa,4TMS,isomer #10	C[C@](CC1=CC=C(O[Si](C)(C)C)C(O)=C1)(C(=O)O)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2395.6	Standard non polar	33892256
Carbidopa,4TMS,isomer #10	C[C@](CC1=CC=C(O[Si](C)(C)C)C(O)=C1)(C(=O)O)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2692.6	Standard polar	33892256
Carbidopa,4TMS,isomer #11	C[C@](CC1=CC=C(O)C(O)=C1)(C(=O)O[Si](C)(C)C)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2554.0	Semi standard non polar	33892256
Carbidopa,4TMS,isomer #11	C[C@](CC1=CC=C(O)C(O)=C1)(C(=O)O[Si](C)(C)C)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2402.3	Standard non polar	33892256
Carbidopa,4TMS,isomer #11	C[C@](CC1=CC=C(O)C(O)=C1)(C(=O)O[Si](C)(C)C)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2574.2	Standard polar	33892256
Carbidopa,4TMS,isomer #2	C[C@](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)(C(=O)O[Si](C)(C)C)N(N)[Si](C)(C)C	2310.2	Semi standard non polar	33892256
Carbidopa,4TMS,isomer #2	C[C@](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)(C(=O)O[Si](C)(C)C)N(N)[Si](C)(C)C	2284.1	Standard non polar	33892256
Carbidopa,4TMS,isomer #2	C[C@](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)(C(=O)O[Si](C)(C)C)N(N)[Si](C)(C)C	3075.8	Standard polar	33892256
Carbidopa,4TMS,isomer #3	C[C@](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)(C(=O)O)N(N[Si](C)(C)C)[Si](C)(C)C	2386.2	Semi standard non polar	33892256
Carbidopa,4TMS,isomer #3	C[C@](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)(C(=O)O)N(N[Si](C)(C)C)[Si](C)(C)C	2262.0	Standard non polar	33892256
Carbidopa,4TMS,isomer #3	C[C@](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)(C(=O)O)N(N[Si](C)(C)C)[Si](C)(C)C	2594.5	Standard polar	33892256
Carbidopa,4TMS,isomer #4	C[C@@](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)(NN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2427.4	Semi standard non polar	33892256
Carbidopa,4TMS,isomer #4	C[C@@](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)(NN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2301.5	Standard non polar	33892256
Carbidopa,4TMS,isomer #4	C[C@@](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)(NN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2638.5	Standard polar	33892256
Carbidopa,4TMS,isomer #5	C[C@](CC1=CC=C(O)C(O[Si](C)(C)C)=C1)(C(=O)O[Si](C)(C)C)N(N[Si](C)(C)C)[Si](C)(C)C	2336.8	Semi standard non polar	33892256
Carbidopa,4TMS,isomer #5	C[C@](CC1=CC=C(O)C(O[Si](C)(C)C)=C1)(C(=O)O[Si](C)(C)C)N(N[Si](C)(C)C)[Si](C)(C)C	2316.3	Standard non polar	33892256
Carbidopa,4TMS,isomer #5	C[C@](CC1=CC=C(O)C(O[Si](C)(C)C)=C1)(C(=O)O[Si](C)(C)C)N(N[Si](C)(C)C)[Si](C)(C)C	2550.1	Standard polar	33892256
Carbidopa,4TMS,isomer #6	C[C@@](CC1=CC=C(O)C(O[Si](C)(C)C)=C1)(NN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2397.6	Semi standard non polar	33892256
Carbidopa,4TMS,isomer #6	C[C@@](CC1=CC=C(O)C(O[Si](C)(C)C)=C1)(NN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2357.5	Standard non polar	33892256
Carbidopa,4TMS,isomer #6	C[C@@](CC1=CC=C(O)C(O[Si](C)(C)C)=C1)(NN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2569.1	Standard polar	33892256
Carbidopa,4TMS,isomer #7	C[C@](CC1=CC=C(O)C(O[Si](C)(C)C)=C1)(C(=O)O)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2540.0	Semi standard non polar	33892256
Carbidopa,4TMS,isomer #7	C[C@](CC1=CC=C(O)C(O[Si](C)(C)C)=C1)(C(=O)O)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2410.5	Standard non polar	33892256
Carbidopa,4TMS,isomer #7	C[C@](CC1=CC=C(O)C(O[Si](C)(C)C)=C1)(C(=O)O)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2729.2	Standard polar	33892256
Carbidopa,4TMS,isomer #8	C[C@](CC1=CC=C(O[Si](C)(C)C)C(O)=C1)(C(=O)O[Si](C)(C)C)N(N[Si](C)(C)C)[Si](C)(C)C	2348.4	Semi standard non polar	33892256
Carbidopa,4TMS,isomer #8	C[C@](CC1=CC=C(O[Si](C)(C)C)C(O)=C1)(C(=O)O[Si](C)(C)C)N(N[Si](C)(C)C)[Si](C)(C)C	2292.5	Standard non polar	33892256
Carbidopa,4TMS,isomer #8	C[C@](CC1=CC=C(O[Si](C)(C)C)C(O)=C1)(C(=O)O[Si](C)(C)C)N(N[Si](C)(C)C)[Si](C)(C)C	2519.0	Standard polar	33892256
Carbidopa,4TMS,isomer #9	C[C@@](CC1=CC=C(O[Si](C)(C)C)C(O)=C1)(NN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2413.4	Semi standard non polar	33892256
Carbidopa,4TMS,isomer #9	C[C@@](CC1=CC=C(O[Si](C)(C)C)C(O)=C1)(NN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2333.3	Standard non polar	33892256
Carbidopa,4TMS,isomer #9	C[C@@](CC1=CC=C(O[Si](C)(C)C)C(O)=C1)(NN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2537.3	Standard polar	33892256
Carbidopa,5TMS,isomer #1	C[C@](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)(C(=O)O[Si](C)(C)C)N(N[Si](C)(C)C)[Si](C)(C)C	2421.3	Semi standard non polar	33892256
Carbidopa,5TMS,isomer #1	C[C@](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)(C(=O)O[Si](C)(C)C)N(N[Si](C)(C)C)[Si](C)(C)C	2294.0	Standard non polar	33892256
Carbidopa,5TMS,isomer #1	C[C@](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)(C(=O)O[Si](C)(C)C)N(N[Si](C)(C)C)[Si](C)(C)C	2378.6	Standard polar	33892256
Carbidopa,5TMS,isomer #2	C[C@@](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)(NN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2474.8	Semi standard non polar	33892256
Carbidopa,5TMS,isomer #2	C[C@@](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)(NN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2318.5	Standard non polar	33892256
Carbidopa,5TMS,isomer #2	C[C@@](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)(NN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2406.1	Standard polar	33892256
Carbidopa,5TMS,isomer #3	C[C@](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)(C(=O)O)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2598.4	Semi standard non polar	33892256
Carbidopa,5TMS,isomer #3	C[C@](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)(C(=O)O)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2381.7	Standard non polar	33892256
Carbidopa,5TMS,isomer #3	C[C@](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)(C(=O)O)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2500.0	Standard polar	33892256
Carbidopa,5TMS,isomer #4	C[C@](CC1=CC=C(O)C(O[Si](C)(C)C)=C1)(C(=O)O[Si](C)(C)C)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2584.5	Semi standard non polar	33892256
Carbidopa,5TMS,isomer #4	C[C@](CC1=CC=C(O)C(O[Si](C)(C)C)=C1)(C(=O)O[Si](C)(C)C)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2450.2	Standard non polar	33892256
Carbidopa,5TMS,isomer #4	C[C@](CC1=CC=C(O)C(O[Si](C)(C)C)=C1)(C(=O)O[Si](C)(C)C)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2449.9	Standard polar	33892256
Carbidopa,5TMS,isomer #5	C[C@](CC1=CC=C(O[Si](C)(C)C)C(O)=C1)(C(=O)O[Si](C)(C)C)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2596.1	Semi standard non polar	33892256
Carbidopa,5TMS,isomer #5	C[C@](CC1=CC=C(O[Si](C)(C)C)C(O)=C1)(C(=O)O[Si](C)(C)C)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2426.9	Standard non polar	33892256
Carbidopa,5TMS,isomer #5	C[C@](CC1=CC=C(O[Si](C)(C)C)C(O)=C1)(C(=O)O[Si](C)(C)C)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2415.4	Standard polar	33892256
Carbidopa,6TMS,isomer #1	C[C@](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)(C(=O)O[Si](C)(C)C)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2701.9	Semi standard non polar	33892256
Carbidopa,6TMS,isomer #1	C[C@](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)(C(=O)O[Si](C)(C)C)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2431.2	Standard non polar	33892256
Carbidopa,6TMS,isomer #1	C[C@](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)(C(=O)O[Si](C)(C)C)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2319.6	Standard polar	33892256
Carbidopa,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(C[C@](C)(NN)C(=O)O)=CC=C1O	2518.8	Semi standard non polar	33892256
Carbidopa,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@](C)(NN)C(=O)O)C=C1O	2533.9	Semi standard non polar	33892256
Carbidopa,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@](C)(CC1=CC=C(O)C(O)=C1)NN	2558.0	Semi standard non polar	33892256
Carbidopa,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NN[C@@](C)(CC1=CC=C(O)C(O)=C1)C(=O)O	2601.0	Semi standard non polar	33892256
Carbidopa,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(N)[C@@](C)(CC1=CC=C(O)C(O)=C1)C(=O)O	2595.2	Semi standard non polar	33892256
Carbidopa,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@](C)(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)NN	2694.3	Semi standard non polar	33892256
Carbidopa,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(N[C@@](C)(CC1=CC=C(O)C(O)=C1)C(=O)O)[Si](C)(C)C(C)(C)C	2925.3	Semi standard non polar	33892256
Carbidopa,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NN([C@@](C)(CC1=CC=C(O)C(O)=C1)C(=O)O)[Si](C)(C)C(C)(C)C	2899.7	Semi standard non polar	33892256
Carbidopa,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@](C)(NN)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	2769.8	Semi standard non polar	33892256
Carbidopa,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NN[C@@](C)(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O	2793.4	Semi standard non polar	33892256
Carbidopa,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C[C@@](C)(C(=O)O)N(N)[Si](C)(C)C(C)(C)C)=CC=C1O	2807.3	Semi standard non polar	33892256
Carbidopa,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@](C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)NN	2735.1	Semi standard non polar	33892256
Carbidopa,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NN[C@@](C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O	2819.0	Semi standard non polar	33892256
Carbidopa,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@@](C)(C(=O)O)N(N)[Si](C)(C)C(C)(C)C)C=C1O	2827.9	Semi standard non polar	33892256
Carbidopa,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NN[C@@](C)(CC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C(C)(C)C	2807.3	Semi standard non polar	33892256
Carbidopa,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@](C)(CC1=CC=C(O)C(O)=C1)N(N)[Si](C)(C)C(C)(C)C	2817.9	Semi standard non polar	33892256
Carbidopa,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@](C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)NN	2891.5	Semi standard non polar	33892256
Carbidopa,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@](C)(NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1O	3159.5	Semi standard non polar	33892256
Carbidopa,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NN([C@@](C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3113.0	Semi standard non polar	33892256
Carbidopa,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@](C)(CC1=CC=C(O)C(O)=C1)NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3105.5	Semi standard non polar	33892256
Carbidopa,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NN([C@@](C)(CC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3065.4	Semi standard non polar	33892256
Carbidopa,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@](C)(CC1=CC=C(O)C(O)=C1)C(=O)O	3221.2	Semi standard non polar	33892256
Carbidopa,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NN[C@@](C)(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	2917.0	Semi standard non polar	33892256
Carbidopa,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@](C)(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)N(N)[Si](C)(C)C(C)(C)C	2943.0	Semi standard non polar	33892256
Carbidopa,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NN[C@@](C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O	2980.2	Semi standard non polar	33892256
Carbidopa,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@@](C)(C(=O)O)N(N)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3036.5	Semi standard non polar	33892256
Carbidopa,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C[C@](C)(NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)=CC=C1O	3133.5	Semi standard non polar	33892256
Carbidopa,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NN([C@@](C)(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3096.3	Semi standard non polar	33892256
Carbidopa,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NN[C@@](C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C(C)(C)C	2953.6	Semi standard non polar	33892256
Carbidopa,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@](C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)N(N)[Si](C)(C)C(C)(C)C	2972.8	Semi standard non polar	33892256
Carbidopa,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NN[C@@](C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3137.8	Semi standard non polar	33892256
Carbidopa,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NN[C@@](C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	2939.8	Standard non polar	33892256
Carbidopa,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NN[C@@](C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	2815.2	Standard polar	33892256
Carbidopa,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@@](C)(C(=O)O)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O	3447.1	Semi standard non polar	33892256
Carbidopa,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@@](C)(C(=O)O)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O	3097.5	Standard non polar	33892256
Carbidopa,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@@](C)(C(=O)O)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O	2982.0	Standard polar	33892256
Carbidopa,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@](C)(CC1=CC=C(O)C(O)=C1)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3369.9	Semi standard non polar	33892256
Carbidopa,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@](C)(CC1=CC=C(O)C(O)=C1)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3126.5	Standard non polar	33892256
Carbidopa,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@](C)(CC1=CC=C(O)C(O)=C1)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2867.5	Standard polar	33892256
Carbidopa,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@](C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N(N)[Si](C)(C)C(C)(C)C	3183.3	Semi standard non polar	33892256
Carbidopa,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@](C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N(N)[Si](C)(C)C(C)(C)C	3049.1	Standard non polar	33892256
Carbidopa,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@](C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N(N)[Si](C)(C)C(C)(C)C	3346.5	Standard polar	33892256
Carbidopa,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@](C)(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3287.9	Semi standard non polar	33892256
Carbidopa,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@](C)(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3071.3	Standard non polar	33892256
Carbidopa,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@](C)(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2897.7	Standard polar	33892256
Carbidopa,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NN([C@@](C)(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3216.8	Semi standard non polar	33892256
Carbidopa,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NN([C@@](C)(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3059.1	Standard non polar	33892256
Carbidopa,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NN([C@@](C)(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2917.4	Standard polar	33892256
Carbidopa,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@](C)(NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	3341.5	Semi standard non polar	33892256
Carbidopa,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@](C)(NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	3005.0	Standard non polar	33892256
Carbidopa,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@](C)(NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	2956.3	Standard polar	33892256
Carbidopa,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NN([C@@](C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3301.3	Semi standard non polar	33892256
Carbidopa,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NN([C@@](C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O)[Si](C)(C)C(C)(C)C	2980.1	Standard non polar	33892256
Carbidopa,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NN([C@@](C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O)[Si](C)(C)C(C)(C)C	2954.2	Standard polar	33892256
Carbidopa,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C[C@@](C)(C(=O)O)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	3438.9	Semi standard non polar	33892256
Carbidopa,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C[C@@](C)(C(=O)O)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	3112.6	Standard non polar	33892256
Carbidopa,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C[C@@](C)(C(=O)O)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	3013.2	Standard polar	33892256
Carbidopa,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@](C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3312.0	Semi standard non polar	33892256
Carbidopa,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@](C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3054.7	Standard non polar	33892256
Carbidopa,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@](C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2865.5	Standard polar	33892256
Carbidopa,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NN([C@@](C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3237.5	Semi standard non polar	33892256
Carbidopa,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NN([C@@](C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3041.4	Standard non polar	33892256
Carbidopa,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NN([C@@](C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2887.0	Standard polar	33892256
Carbidopa,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@](C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3536.4	Semi standard non polar	33892256
Carbidopa,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@](C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3180.1	Standard non polar	33892256
Carbidopa,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@](C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2849.5	Standard polar	33892256
Carbidopa,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NN([C@@](C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3458.8	Semi standard non polar	33892256
Carbidopa,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NN([C@@](C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3175.3	Standard non polar	33892256
Carbidopa,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NN([C@@](C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2867.8	Standard polar	33892256
Carbidopa,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@](C)(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3642.6	Semi standard non polar	33892256
Carbidopa,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@](C)(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3298.1	Standard non polar	33892256
Carbidopa,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@](C)(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2905.0	Standard polar	33892256
Carbidopa,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@@](C)(C(=O)O)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3673.8	Semi standard non polar	33892256
Carbidopa,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@@](C)(C(=O)O)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3229.0	Standard non polar	33892256
Carbidopa,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@@](C)(C(=O)O)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2937.6	Standard polar	33892256
Carbidopa,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@](C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3653.3	Semi standard non polar	33892256
Carbidopa,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@](C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3285.6	Standard non polar	33892256
Carbidopa,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@](C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2874.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Carbidopa 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 - Carbidopa 10V, Positive-QTOF	splash10-0059-0980000000-f4aca4a185059362dadd	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbidopa 20V, Positive-QTOF	splash10-001i-0900000000-2f941cf7f7d49b1caefc	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbidopa 40V, Positive-QTOF	splash10-0229-4900000000-fac3bc9d4b9d53b9abc7	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbidopa 10V, Negative-QTOF	splash10-004i-1690000000-67f97c0c2d2205cf0066	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbidopa 20V, Negative-QTOF	splash10-0ugi-3910000000-a2228e074afa13d25fff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbidopa 40V, Negative-QTOF	splash10-0f6t-2900000000-7db6ff075a07e0488f95	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbidopa 10V, Negative-QTOF	splash10-01si-0910000000-bda3c1f377846ab5976d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbidopa 20V, Negative-QTOF	splash10-0002-2900000000-7cf8eca30b1c42cf3cae	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbidopa 40V, Negative-QTOF	splash10-00di-7900000000-8f2600bec3907643cf6e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbidopa 10V, Positive-QTOF	splash10-003r-0950000000-d304dfb158072a55b9db	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbidopa 20V, Positive-QTOF	splash10-00e9-2900000000-eaccc21f6f8038d9897c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbidopa 40V, Positive-QTOF	splash10-05fr-9400000000-94536afed8baecf9b7f6	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00190	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00190	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00190

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

31640

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Carbidopa

METLIN ID

Not Available

PubChem Compound

34359

PDB ID

Not Available

ChEBI ID

39585

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)

Download (PDF)

General References

Vickers S, Stuart EK, Hucker HB: Further studies on the metabolism of carbidopa, (minus)-L-alpha-hydrazino-3,4-dihydroxy-alpha-methylbenzenepropanoic acid monohydrate, in the human, Rhesus monkey, dog, and rat. J Med Chem. 1975 Feb;18(2):134-8. [PubMed:804550 ]
Vickers S, Stuart EK, Bianchine JR, Hucker HB, Jaffe ME, Rhodes RE, Vandenheuvel WJ: Metabolism of carbidopa (1-(-)-alpha-hydrazino-3,4-dihydroxy-alpha-methylhydrocinnamic acid monohydrate), an aromatic amino acid decarboxylase inhibitor, in the rat, rhesus monkey, and man. Drug Metab Dispos. 1974 Jan-Feb;2(1):9-22. [PubMed:4150141 ]

Enzymes

Enzyme Details

1. Aromatic-L-amino-acid decarboxylase

General function:: Involved in carboxy-lyase activity
Specific function:: Catalyzes the decarboxylation of L-3,4-dihydroxyphenylalanine (DOPA) to dopamine, L-5-hydroxytryptophan to serotonin and L-tryptophan to tryptamine.
Gene Name:: DDC
Uniprot ID:: P20711
Molecular weight:: 53893.755

References

Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
Durso R, Evans JE, Josephs E, Szabo G, Evans B, Fernandez HH, Browne TR: Variable absorption of carbidopa affects both peripheral and central levodopa metabolism. J Clin Pharmacol. 2000 Aug;40(8):854-60. [PubMed:10934669 ]
Yee RE, Cheng DW, Huang SC, Namavari M, Satyamurthy N, Barrio JR: Blood-brain barrier and neuronal membrane transport of 6-[18F]fluoro-L-DOPA. Biochem Pharmacol. 2001 Nov 15;62(10):1409-15. [PubMed:11709201 ]
Kaufmann H, Saadia D, Voustianiouk A, Goldstein DS, Holmes C, Yahr MD, Nardin R, Freeman R: Norepinephrine precursor therapy in neurogenic orthostatic hypotension. Circulation. 2003 Aug 12;108(6):724-8. Epub 2003 Jul 28. [PubMed:12885750 ]
Orlefors H, Sundin A, Lu L, Oberg K, Langstrom B, Eriksson B, Bergstrom M: Carbidopa pretreatment improves image interpretation and visualisation of carcinoid tumours with 11C-5-hydroxytryptophan positron emission tomography. Eur J Nucl Med Mol Imaging. 2006 Jan;33(1):60-5. Epub 2005 Sep 24. [PubMed:16184369 ]
Calabrese V, Mancuso C, Ravagna A, Perluigi M, Cini C, De Marco C, Butterfield DA, Stella AM: In vivo induction of heat shock proteins in the substantia nigra following L-DOPA administration is associated with increased activity of mitochondrial complex I and nitrosative stress in rats: regulation by glutathione redox state. J Neurochem. 2007 May;101(3):709-17. Epub 2007 Jan 4. [PubMed:17241115 ]
Gilbert JA, Frederick LM, Ames MM: The aromatic-L-amino acid decarboxylase inhibitor carbidopa is selectively cytotoxic to human pulmonary carcinoid and small cell lung carcinoma cells. Clin Cancer Res. 2000 Nov;6(11):4365-72. [PubMed:11106255 ]

Showing metabocard for Carbidopa (HMDB0014336)

MOL for HMDB0014336 (Carbidopa)

3D MOL for HMDB0014336 (Carbidopa)

3D SDF for HMDB0014336 (Carbidopa)

3D-SDF for HMDB0014336 (Carbidopa)

PDB for HMDB0014336 (Carbidopa)

3D PDB for HMDB0014336 (Carbidopa)

SMILES for HMDB0014336 (Carbidopa)

INCHI for HMDB0014336 (Carbidopa)

Structure for HMDB0014336 (Carbidopa)

3D Structure for HMDB0014336 (Carbidopa)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

References