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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:25:31 UTC

Update Date

2022-11-23 21:48:33 UTC

HMDB ID

HMDB0248960

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benserazide

Description

benserazide, also known as ro 4-4602, belongs to the class of organic compounds known as serine and derivatives. Serine and derivatives are compounds containing serine or a derivative thereof resulting from reaction of serine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review a small amount of articles have been published on benserazide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benserazide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benserazide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0248960
     RDKit          3D
benserazide
 33 33  0  0  0  0  0  0  0  0999 V2000
    4.0033   -1.6393    0.9697 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484   -0.2994    0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6955   -0.0653   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4922    1.1846   -1.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -0.1391    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047    0.8426    0.9065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009   -0.9148   -0.6421 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138   -0.7227   -0.8772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676    0.4972   -0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8587    0.3476   -0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084    0.8821   -1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1753    0.8406   -1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6289    0.2383    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9773    0.1633    0.3517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6754   -0.3011    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0797   -0.9102    2.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131   -0.2440    0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241   -0.8105    1.4540 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231   -2.1851    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6036   -1.5795    1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0594    0.4343    1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7561   -0.0221   -0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6855   -0.8811   -1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111    1.8734   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9188    1.2467    1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236   -1.5901   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146    1.3559   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3921    0.9244   -1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743    1.3668   -2.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8921    1.2983   -1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6429    0.5946   -0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0281   -0.9970    2.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4537   -0.7892    1.2942 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
  2  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 10  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  6 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 14 31  1  0
 16 32  1  0
 18 33  1  0
M  END


  Mrv1652306031607022D          

 18 18  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  6  1  0  0  0  0
 12  3  1  0  0  0  0
 13 10  2  0  0  0  0
 13 12  1  4  0  0  0
 14  4  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248960

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CO)C(O)=NNCC1=C(O)C(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18)

> <INCHI_KEY>
BNQDCRGUHNALGH-UHFFFAOYSA-N

> <FORMULA>
C10H15N3O5

> <MOLECULAR_WEIGHT>
257.246

> <EXACT_MASS>
257.101170595

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.001673762753853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-hydroxy-N-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazonic acid

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-3.1337046535962467

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.784130362534366

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.512034892555142

> <JCHEM_PKA_STRONGEST_BASIC>
8.109417891295756

> <JCHEM_POLAR_SURFACE_AREA>
151.56

> <JCHEM_REFRACTIVITY>
73.7518

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
serazide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248960
     RDKit          3D
benserazide
 33 33  0  0  0  0  0  0  0  0999 V2000
    4.0033   -1.6393    0.9697 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484   -0.2994    0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6955   -0.0653   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4922    1.1846   -1.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -0.1391    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047    0.8426    0.9065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009   -0.9148   -0.6421 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138   -0.7227   -0.8772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676    0.4972   -0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8587    0.3476   -0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084    0.8821   -1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1753    0.8406   -1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6289    0.2383    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9773    0.1633    0.3517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6754   -0.3011    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0797   -0.9102    2.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131   -0.2440    0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241   -0.8105    1.4540 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231   -2.1851    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6036   -1.5795    1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0594    0.4343    1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7561   -0.0221   -0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6855   -0.8811   -1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111    1.8734   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9188    1.2467    1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236   -1.5901   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146    1.3559   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3921    0.9244   -1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743    1.3668   -2.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8921    1.2983   -1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6429    0.5946   -0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0281   -0.9970    2.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4537   -0.7892    1.2942 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
  2  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 10  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  6 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 14 31  1  0
 16 32  1  0
 18 33  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.000  -7.700   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      -0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      -0.000  -4.620   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    7                                                       
CONECT    3    5   12                                                       
CONECT    4    6   14                                                       
CONECT    5    1    3    8                                                  
CONECT    6    4   10   11                                                  
CONECT    7    2    9   15                                                  
CONECT    8    5    9   16                                                  
CONECT    9    7    8   17                                                  
CONECT   10    6   13   18                                                  
CONECT   11    6                                                            
CONECT   12    3   13                                                       
CONECT   13   10   12                                                       
CONECT   14    4                                                            
CONECT   15    7                                                            
CONECT   16    8                                                            
CONECT   17    9                                                            
CONECT   18   10                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0248960
HETATM    1  N1  UNL     1       4.003  -1.639   0.970  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.748  -0.299   0.473  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.695  -0.065  -0.671  1.00  0.00           C  
HETATM    4  O1  UNL     1       4.492   1.185  -1.279  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.313  -0.139   0.216  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.605   0.843   0.906  1.00  0.00           O  
HETATM    7  N2  UNL     1       1.701  -0.915  -0.642  1.00  0.00           N  
HETATM    8  N3  UNL     1       0.314  -0.723  -0.877  1.00  0.00           N  
HETATM    9  C4  UNL     1      -0.368   0.497  -0.822  1.00  0.00           C  
HETATM   10  C5  UNL     1      -1.859   0.348  -0.593  1.00  0.00           C  
HETATM   11  C6  UNL     1      -2.808   0.882  -1.438  1.00  0.00           C  
HETATM   12  C7  UNL     1      -4.175   0.841  -1.154  1.00  0.00           C  
HETATM   13  C8  UNL     1      -4.629   0.238   0.013  1.00  0.00           C  
HETATM   14  O3  UNL     1      -5.977   0.163   0.352  1.00  0.00           O  
HETATM   15  C9  UNL     1      -3.675  -0.301   0.853  1.00  0.00           C  
HETATM   16  O4  UNL     1      -4.080  -0.910   2.018  1.00  0.00           O  
HETATM   17  C10 UNL     1      -2.313  -0.244   0.551  1.00  0.00           C  
HETATM   18  O5  UNL     1      -1.424  -0.810   1.454  1.00  0.00           O  
HETATM   19  H1  UNL     1       3.123  -2.185   1.168  1.00  0.00           H  
HETATM   20  H2  UNL     1       4.604  -1.580   1.839  1.00  0.00           H  
HETATM   21  H3  UNL     1       4.059   0.434   1.290  1.00  0.00           H  
HETATM   22  H4  UNL     1       5.756  -0.022  -0.279  1.00  0.00           H  
HETATM   23  H5  UNL     1       4.686  -0.881  -1.413  1.00  0.00           H  
HETATM   24  H6  UNL     1       4.411   1.873  -0.595  1.00  0.00           H  
HETATM   25  H7  UNL     1       1.919   1.247   1.812  1.00  0.00           H  
HETATM   26  H8  UNL     1      -0.224  -1.590  -1.112  1.00  0.00           H  
HETATM   27  H9  UNL     1      -0.015   1.356  -0.250  1.00  0.00           H  
HETATM   28  H10 UNL     1      -0.392   0.924  -1.951  1.00  0.00           H  
HETATM   29  H11 UNL     1      -2.474   1.367  -2.367  1.00  0.00           H  
HETATM   30  H12 UNL     1      -4.892   1.298  -1.830  1.00  0.00           H  
HETATM   31  H13 UNL     1      -6.643   0.595  -0.285  1.00  0.00           H  
HETATM   32  H14 UNL     1      -5.028  -0.997   2.348  1.00  0.00           H  
HETATM   33  H15 UNL     1      -0.454  -0.789   1.294  1.00  0.00           H  
CONECT    1    2   19   20
CONECT    2    3    5   21
CONECT    3    4   22   23
CONECT    4   24
CONECT    5    6    7    7
CONECT    6   25
CONECT    7    8
CONECT    8    9   26
CONECT    9   10   27   28
CONECT   10   11   11   17
CONECT   11   12   29
CONECT   12   13   13   30
CONECT   13   14   15
CONECT   14   31
CONECT   15   16   17   17
CONECT   16   32
CONECT   17   18
CONECT   18   33
END

HMDB0248960
     RDKit          3D
benserazide
 33 33  0  0  0  0  0  0  0  0999 V2000
    4.0033   -1.6393    0.9697 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484   -0.2994    0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6955   -0.0653   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4922    1.1846   -1.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -0.1391    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047    0.8426    0.9065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009   -0.9148   -0.6421 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138   -0.7227   -0.8772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676    0.4972   -0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8587    0.3476   -0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084    0.8821   -1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1753    0.8406   -1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6289    0.2383    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9773    0.1633    0.3517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6754   -0.3011    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0797   -0.9102    2.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131   -0.2440    0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241   -0.8105    1.4540 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231   -2.1851    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6036   -1.5795    1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0594    0.4343    1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7561   -0.0221   -0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6855   -0.8811   -1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111    1.8734   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9188    1.2467    1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236   -1.5901   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146    1.3559   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3921    0.9244   -1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743    1.3668   -2.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8921    1.2983   -1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6429    0.5946   -0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0281   -0.9970    2.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4537   -0.7892    1.2942 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
  2  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 10  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  6 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 14 31  1  0
 16 32  1  0
 18 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Benserazida	ChEBI
Benserazidum	ChEBI
DL-Serine 2-(2,3,4-trihydroxybenzyl)hydrazide	ChEBI
DL-Serine 2-[(2,3,4-trihydroxyphenyl)methyl]hydrazide	ChEBI
Ro 4-4602	ChEBI
Ro 44602	ChEBI
Seryltrihydroxy benzylhydrazine	HMDB
Serazide	HMDB
DL-Serine 2-((2,3,4-trihydroxyphenyl)methyl)hydrazide	HMDB
Benzylhydrazine, seryltrihydroxy	HMDB
Seryltrihydroxybenzylhydrazine	HMDB

Chemical Formula

C₁₀H₁₅N₃O₅

Average Molecular Weight

257.246

Monoisotopic Molecular Weight

257.101170595

IUPAC Name

2-amino-3-hydroxy-N-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazonic acid

Traditional Name

serazide

CAS Registry Number

Not Available

SMILES

NC(CO)C(O)=NNCC1=C(O)C(O)=C(O)C=C1

InChI Identifier

InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18)

InChI Key

BNQDCRGUHNALGH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as serine and derivatives. Serine and derivatives are compounds containing serine or a derivative thereof resulting from reaction of serine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Serine and derivatives

Alternative Parents

Substituents

Serine or derivatives
5-unsubstituted pyrrogallol
Benzenetriol
Pyrogallol derivative
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxylic acid hydrazide
Polyol
Alcohol
Primary amine
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

carbohydrazide (CHEBI:64187 )
catechols (CHEBI:64187 )
primary alcohol (CHEBI:64187 )
primary amino compound (CHEBI:64187 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.68	ALOGPS
logP	-3.1	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	2.51	ChemAxon
pKa (Strongest Basic)	8.11	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	151.56 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	73.75 m³·mol⁻¹	ChemAxon
Polarizability	25 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	163.768	30932474
DeepCCS	[M-H]-	161.41	30932474
DeepCCS	[M-2H]-	194.296	30932474
DeepCCS	[M+Na]+	169.861	30932474
AllCCS	[M+H]+	157.1	32859911
AllCCS	[M+H-H2O]+	153.6	32859911
AllCCS	[M+NH4]+	160.3	32859911
AllCCS	[M+Na]+	161.2	32859911
AllCCS	[M-H]-	156.9	32859911
AllCCS	[M+Na-2H]-	157.2	32859911
AllCCS	[M+HCOO]-	157.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.5277 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.44 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	423.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	270.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	49.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	155.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	46.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	305.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	238.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	956.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	607.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	49.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	739.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	168.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	199.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	673.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	644.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	493.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
benserazide	NC(CO)C(O)=NNCC1=C(O)C(O)=C(O)C=C1	3784.8	Standard polar	33892256
benserazide	NC(CO)C(O)=NNCC1=C(O)C(O)=C(O)C=C1	3082.4	Standard non polar	33892256
benserazide	NC(CO)C(O)=NNCC1=C(O)C(O)=C(O)C=C1	2798.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
benserazide,6TMS,isomer #1	C[Si](C)(C)NC(CO[Si](C)(C)C)C(=NNCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)O[Si](C)(C)C	2655.9	Semi standard non polar	33892256
benserazide,6TMS,isomer #1	C[Si](C)(C)NC(CO[Si](C)(C)C)C(=NNCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)O[Si](C)(C)C	2594.6	Standard non polar	33892256
benserazide,6TMS,isomer #1	C[Si](C)(C)NC(CO[Si](C)(C)C)C(=NNCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)O[Si](C)(C)C	2967.5	Standard polar	33892256
benserazide,6TMS,isomer #10	C[Si](C)(C)OCC(C(=NN(CC1=CC=C(O)C(O[Si](C)(C)C)=C1O)[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2785.9	Semi standard non polar	33892256
benserazide,6TMS,isomer #10	C[Si](C)(C)OCC(C(=NN(CC1=CC=C(O)C(O[Si](C)(C)C)=C1O)[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2687.7	Standard non polar	33892256
benserazide,6TMS,isomer #10	C[Si](C)(C)OCC(C(=NN(CC1=CC=C(O)C(O[Si](C)(C)C)=C1O)[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3136.8	Standard polar	33892256
benserazide,6TMS,isomer #11	C[Si](C)(C)OCC(C(=NN(CC1=CC=C(O)C(O)=C1O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2797.9	Semi standard non polar	33892256
benserazide,6TMS,isomer #11	C[Si](C)(C)OCC(C(=NN(CC1=CC=C(O)C(O)=C1O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2665.8	Standard non polar	33892256
benserazide,6TMS,isomer #11	C[Si](C)(C)OCC(C(=NN(CC1=CC=C(O)C(O)=C1O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3112.1	Standard polar	33892256
benserazide,6TMS,isomer #12	C[Si](C)(C)OCC(C(O)=NNCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2845.7	Semi standard non polar	33892256
benserazide,6TMS,isomer #12	C[Si](C)(C)OCC(C(O)=NNCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2650.7	Standard non polar	33892256
benserazide,6TMS,isomer #12	C[Si](C)(C)OCC(C(O)=NNCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3395.4	Standard polar	33892256
benserazide,6TMS,isomer #13	C[Si](C)(C)NC(CO[Si](C)(C)C)C(O)=NN(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)[Si](C)(C)C	2726.1	Semi standard non polar	33892256
benserazide,6TMS,isomer #13	C[Si](C)(C)NC(CO[Si](C)(C)C)C(O)=NN(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)[Si](C)(C)C	2438.3	Standard non polar	33892256
benserazide,6TMS,isomer #13	C[Si](C)(C)NC(CO[Si](C)(C)C)C(O)=NN(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)[Si](C)(C)C	3197.4	Standard polar	33892256
benserazide,6TMS,isomer #14	C[Si](C)(C)OCC(C(O)=NN(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2864.5	Semi standard non polar	33892256
benserazide,6TMS,isomer #14	C[Si](C)(C)OCC(C(O)=NN(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2593.8	Standard non polar	33892256
benserazide,6TMS,isomer #14	C[Si](C)(C)OCC(C(O)=NN(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3300.0	Standard polar	33892256
benserazide,6TMS,isomer #15	C[Si](C)(C)OCC(C(O)=NN(CC1=CC=C(O[Si](C)(C)C)C(O)=C1O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2853.2	Semi standard non polar	33892256
benserazide,6TMS,isomer #15	C[Si](C)(C)OCC(C(O)=NN(CC1=CC=C(O[Si](C)(C)C)C(O)=C1O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2577.0	Standard non polar	33892256
benserazide,6TMS,isomer #15	C[Si](C)(C)OCC(C(O)=NN(CC1=CC=C(O[Si](C)(C)C)C(O)=C1O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3309.3	Standard polar	33892256
benserazide,6TMS,isomer #16	C[Si](C)(C)OCC(C(O)=NN(CC1=CC=C(O)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2830.1	Semi standard non polar	33892256
benserazide,6TMS,isomer #16	C[Si](C)(C)OCC(C(O)=NN(CC1=CC=C(O)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2586.2	Standard non polar	33892256
benserazide,6TMS,isomer #16	C[Si](C)(C)OCC(C(O)=NN(CC1=CC=C(O)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3304.5	Standard polar	33892256
benserazide,6TMS,isomer #17	C[Si](C)(C)OC(=NNCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C(CO)N([Si](C)(C)C)[Si](C)(C)C	2778.8	Semi standard non polar	33892256
benserazide,6TMS,isomer #17	C[Si](C)(C)OC(=NNCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C(CO)N([Si](C)(C)C)[Si](C)(C)C	2679.6	Standard non polar	33892256
benserazide,6TMS,isomer #17	C[Si](C)(C)OC(=NNCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C(CO)N([Si](C)(C)C)[Si](C)(C)C	3016.4	Standard polar	33892256
benserazide,6TMS,isomer #18	C[Si](C)(C)NC(CO)C(=NN(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2695.4	Semi standard non polar	33892256
benserazide,6TMS,isomer #18	C[Si](C)(C)NC(CO)C(=NN(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2488.9	Standard non polar	33892256
benserazide,6TMS,isomer #18	C[Si](C)(C)NC(CO)C(=NN(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3029.9	Standard polar	33892256
benserazide,6TMS,isomer #19	C[Si](C)(C)OC(=NN(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O)[Si](C)(C)C)C(CO)N([Si](C)(C)C)[Si](C)(C)C	2821.7	Semi standard non polar	33892256
benserazide,6TMS,isomer #19	C[Si](C)(C)OC(=NN(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O)[Si](C)(C)C)C(CO)N([Si](C)(C)C)[Si](C)(C)C	2647.6	Standard non polar	33892256
benserazide,6TMS,isomer #19	C[Si](C)(C)OC(=NN(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O)[Si](C)(C)C)C(CO)N([Si](C)(C)C)[Si](C)(C)C	3136.7	Standard polar	33892256
benserazide,6TMS,isomer #2	C[Si](C)(C)OCC(N)C(=NN(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2644.4	Semi standard non polar	33892256
benserazide,6TMS,isomer #2	C[Si](C)(C)OCC(N)C(=NN(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2476.8	Standard non polar	33892256
benserazide,6TMS,isomer #2	C[Si](C)(C)OCC(N)C(=NN(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3471.7	Standard polar	33892256
benserazide,6TMS,isomer #20	C[Si](C)(C)OC(=NN(CC1=CC=C(O[Si](C)(C)C)C(O)=C1O[Si](C)(C)C)[Si](C)(C)C)C(CO)N([Si](C)(C)C)[Si](C)(C)C	2813.9	Semi standard non polar	33892256
benserazide,6TMS,isomer #20	C[Si](C)(C)OC(=NN(CC1=CC=C(O[Si](C)(C)C)C(O)=C1O[Si](C)(C)C)[Si](C)(C)C)C(CO)N([Si](C)(C)C)[Si](C)(C)C	2636.0	Standard non polar	33892256
benserazide,6TMS,isomer #20	C[Si](C)(C)OC(=NN(CC1=CC=C(O[Si](C)(C)C)C(O)=C1O[Si](C)(C)C)[Si](C)(C)C)C(CO)N([Si](C)(C)C)[Si](C)(C)C	3151.6	Standard polar	33892256
benserazide,6TMS,isomer #21	C[Si](C)(C)OC(=NN(CC1=CC=C(O)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)[Si](C)(C)C)C(CO)N([Si](C)(C)C)[Si](C)(C)C	2795.2	Semi standard non polar	33892256
benserazide,6TMS,isomer #21	C[Si](C)(C)OC(=NN(CC1=CC=C(O)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)[Si](C)(C)C)C(CO)N([Si](C)(C)C)[Si](C)(C)C	2647.6	Standard non polar	33892256
benserazide,6TMS,isomer #21	C[Si](C)(C)OC(=NN(CC1=CC=C(O)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)[Si](C)(C)C)C(CO)N([Si](C)(C)C)[Si](C)(C)C	3140.8	Standard polar	33892256
benserazide,6TMS,isomer #22	C[Si](C)(C)OC1=CC=C(CN(N=C(O)C(CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	2873.4	Semi standard non polar	33892256
benserazide,6TMS,isomer #22	C[Si](C)(C)OC1=CC=C(CN(N=C(O)C(CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	2542.2	Standard non polar	33892256
benserazide,6TMS,isomer #22	C[Si](C)(C)OC1=CC=C(CN(N=C(O)C(CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	3260.0	Standard polar	33892256
benserazide,6TMS,isomer #3	C[Si](C)(C)OCC(C(=NNCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2783.3	Semi standard non polar	33892256
benserazide,6TMS,isomer #3	C[Si](C)(C)OCC(C(=NNCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2710.8	Standard non polar	33892256
benserazide,6TMS,isomer #3	C[Si](C)(C)OCC(C(=NNCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3028.8	Standard polar	33892256
benserazide,6TMS,isomer #4	C[Si](C)(C)NC(CO[Si](C)(C)C)C(=NN(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O)[Si](C)(C)C)O[Si](C)(C)C	2688.6	Semi standard non polar	33892256
benserazide,6TMS,isomer #4	C[Si](C)(C)NC(CO[Si](C)(C)C)C(=NN(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O)[Si](C)(C)C)O[Si](C)(C)C	2540.8	Standard non polar	33892256
benserazide,6TMS,isomer #4	C[Si](C)(C)NC(CO[Si](C)(C)C)C(=NN(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O)[Si](C)(C)C)O[Si](C)(C)C	3046.5	Standard polar	33892256
benserazide,6TMS,isomer #5	C[Si](C)(C)OCC(C(=NNCC1=CC=C(O[Si](C)(C)C)C(O)=C1O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2770.9	Semi standard non polar	33892256
benserazide,6TMS,isomer #5	C[Si](C)(C)OCC(C(=NNCC1=CC=C(O[Si](C)(C)C)C(O)=C1O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2702.9	Standard non polar	33892256
benserazide,6TMS,isomer #5	C[Si](C)(C)OCC(C(=NNCC1=CC=C(O[Si](C)(C)C)C(O)=C1O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3070.8	Standard polar	33892256
benserazide,6TMS,isomer #6	C[Si](C)(C)NC(CO[Si](C)(C)C)C(=NN(CC1=CC=C(O[Si](C)(C)C)C(O)=C1O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2681.9	Semi standard non polar	33892256
benserazide,6TMS,isomer #6	C[Si](C)(C)NC(CO[Si](C)(C)C)C(=NN(CC1=CC=C(O[Si](C)(C)C)C(O)=C1O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2530.6	Standard non polar	33892256
benserazide,6TMS,isomer #6	C[Si](C)(C)NC(CO[Si](C)(C)C)C(=NN(CC1=CC=C(O[Si](C)(C)C)C(O)=C1O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3061.6	Standard polar	33892256
benserazide,6TMS,isomer #7	C[Si](C)(C)OCC(C(=NN(CC1=CC=C(O[Si](C)(C)C)C(O)=C1O)[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2832.8	Semi standard non polar	33892256
benserazide,6TMS,isomer #7	C[Si](C)(C)OCC(C(=NN(CC1=CC=C(O[Si](C)(C)C)C(O)=C1O)[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2660.1	Standard non polar	33892256
benserazide,6TMS,isomer #7	C[Si](C)(C)OCC(C(=NN(CC1=CC=C(O[Si](C)(C)C)C(O)=C1O)[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3134.7	Standard polar	33892256
benserazide,6TMS,isomer #8	C[Si](C)(C)OCC(C(=NNCC1=CC=C(O)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2763.1	Semi standard non polar	33892256
benserazide,6TMS,isomer #8	C[Si](C)(C)OCC(C(=NNCC1=CC=C(O)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2712.5	Standard non polar	33892256
benserazide,6TMS,isomer #8	C[Si](C)(C)OCC(C(=NNCC1=CC=C(O)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3029.1	Standard polar	33892256
benserazide,6TMS,isomer #9	C[Si](C)(C)NC(CO[Si](C)(C)C)C(=NN(CC1=CC=C(O)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2669.0	Semi standard non polar	33892256
benserazide,6TMS,isomer #9	C[Si](C)(C)NC(CO[Si](C)(C)C)C(=NN(CC1=CC=C(O)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2543.6	Standard non polar	33892256
benserazide,6TMS,isomer #9	C[Si](C)(C)NC(CO[Si](C)(C)C)C(=NN(CC1=CC=C(O)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3051.5	Standard polar	33892256
benserazide,7TMS,isomer #1	C[Si](C)(C)OCC(C(=NNCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2821.1	Semi standard non polar	33892256
benserazide,7TMS,isomer #1	C[Si](C)(C)OCC(C(=NNCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2705.0	Standard non polar	33892256
benserazide,7TMS,isomer #1	C[Si](C)(C)OCC(C(=NNCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2887.3	Standard polar	33892256
benserazide,7TMS,isomer #2	C[Si](C)(C)NC(CO[Si](C)(C)C)C(=NN(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2733.2	Semi standard non polar	33892256
benserazide,7TMS,isomer #2	C[Si](C)(C)NC(CO[Si](C)(C)C)C(=NN(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2543.3	Standard non polar	33892256
benserazide,7TMS,isomer #2	C[Si](C)(C)NC(CO[Si](C)(C)C)C(=NN(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2887.5	Standard polar	33892256
benserazide,7TMS,isomer #3	C[Si](C)(C)OCC(C(=NN(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O)[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2877.9	Semi standard non polar	33892256
benserazide,7TMS,isomer #3	C[Si](C)(C)OCC(C(=NN(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O)[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2661.3	Standard non polar	33892256
benserazide,7TMS,isomer #3	C[Si](C)(C)OCC(C(=NN(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O)[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2984.7	Standard polar	33892256
benserazide,7TMS,isomer #4	C[Si](C)(C)OCC(C(=NN(CC1=CC=C(O[Si](C)(C)C)C(O)=C1O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2861.9	Semi standard non polar	33892256
benserazide,7TMS,isomer #4	C[Si](C)(C)OCC(C(=NN(CC1=CC=C(O[Si](C)(C)C)C(O)=C1O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2647.5	Standard non polar	33892256
benserazide,7TMS,isomer #4	C[Si](C)(C)OCC(C(=NN(CC1=CC=C(O[Si](C)(C)C)C(O)=C1O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3001.9	Standard polar	33892256
benserazide,7TMS,isomer #5	C[Si](C)(C)OCC(C(=NN(CC1=CC=C(O)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2853.6	Semi standard non polar	33892256
benserazide,7TMS,isomer #5	C[Si](C)(C)OCC(C(=NN(CC1=CC=C(O)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2657.6	Standard non polar	33892256
benserazide,7TMS,isomer #5	C[Si](C)(C)OCC(C(=NN(CC1=CC=C(O)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2992.7	Standard polar	33892256
benserazide,7TMS,isomer #6	C[Si](C)(C)OCC(C(O)=NN(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2901.0	Semi standard non polar	33892256
benserazide,7TMS,isomer #6	C[Si](C)(C)OCC(C(O)=NN(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2571.8	Standard non polar	33892256
benserazide,7TMS,isomer #6	C[Si](C)(C)OCC(C(O)=NN(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3121.5	Standard polar	33892256
benserazide,7TMS,isomer #7	C[Si](C)(C)OC(=NN(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)[Si](C)(C)C)C(CO)N([Si](C)(C)C)[Si](C)(C)C	2865.9	Semi standard non polar	33892256
benserazide,7TMS,isomer #7	C[Si](C)(C)OC(=NN(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)[Si](C)(C)C)C(CO)N([Si](C)(C)C)[Si](C)(C)C	2626.6	Standard non polar	33892256
benserazide,7TMS,isomer #7	C[Si](C)(C)OC(=NN(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)[Si](C)(C)C)C(CO)N([Si](C)(C)C)[Si](C)(C)C	2954.5	Standard polar	33892256
benserazide,8TMS,isomer #1	C[Si](C)(C)OCC(C(=NN(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2927.3	Semi standard non polar	33892256
benserazide,8TMS,isomer #1	C[Si](C)(C)OCC(C(=NN(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2660.0	Standard non polar	33892256
benserazide,8TMS,isomer #1	C[Si](C)(C)OCC(C(=NN(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2880.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Benserazide GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-9410000000-042a7ca62eb315395c77	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benserazide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benserazide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benserazide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benserazide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benserazide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benserazide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benserazide GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benserazide GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benserazide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benserazide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benserazide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benserazide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benserazide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benserazide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benserazide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benserazide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benserazide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benserazide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benserazide GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benserazide GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benserazide GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benserazide GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benserazide GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benserazide GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benserazide LC-ESI-QFT , negative-QTOF	splash10-00kr-0900000000-36834aa07db9235c3d01	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benserazide LC-ESI-QFT , negative-QTOF	splash10-000i-1900000000-8d4a2c0c0f171ebdfaf2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benserazide LC-ESI-QFT , negative-QTOF	splash10-000i-3900000000-43ed8993954a8a907fb7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benserazide LC-ESI-QFT , negative-QTOF	splash10-052r-4900000000-30c8b3fbb72c084ed088	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benserazide LC-ESI-QFT , negative-QTOF	splash10-0a4r-4900000000-d37ca07746ea74f04793	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benserazide LC-ESI-QFT , negative-QTOF	splash10-0a4i-4900000000-9ecd00c168fa7c0fbbd8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benserazide LC-ESI-QFT , positive-QTOF	splash10-00di-0900000000-147a530b86fcb416278a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benserazide LC-ESI-QFT , positive-QTOF	splash10-000i-5900000000-37e67e92809b1668705e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benserazide LC-ESI-QFT , positive-QTOF	splash10-000i-7900000000-ce0ce4287ecbaecc1e1a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benserazide LC-ESI-QFT , positive-QTOF	splash10-000i-9600000000-ab3f3ce953e99425942e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benserazide 60V, Positive-QTOF	splash10-000i-7900000000-ebf2861d4c7b8aae2b9f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benserazide 45V, Positive-QTOF	splash10-000i-5900000000-7b957373e3070a778b62	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benserazide 90V, Positive-QTOF	splash10-000i-9600000000-adcfd466b0d296a9b58b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benserazide 15V, Negative-QTOF	splash10-00kr-0900000000-a9d526da65e0fba24627	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benserazide 75V, Negative-QTOF	splash10-0a4r-4900000000-b03eee12455443701bc9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benserazide 60V, Negative-QTOF	splash10-052r-4900000000-7c72b04c2544f21fae06	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benserazide 30V, Negative-QTOF	splash10-000i-1900000000-8647a97e2d3494b10083	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benserazide 45V, Negative-QTOF	splash10-000i-3900000000-28dcdb68549f4875aa71	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benserazide 90V, Negative-QTOF	splash10-0a4i-4900000000-c595311251e99a97ab23	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benserazide 10V, Positive-QTOF	splash10-066u-2960000000-c9bb547ca96568a2ce7b	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benserazide 20V, Positive-QTOF	splash10-000l-3950000000-1d7dadf0170f0e776594	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benserazide 40V, Positive-QTOF	splash10-08gr-6900000000-ae3f6090b51d2d032515	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benserazide 10V, Negative-QTOF	splash10-0ar9-2790000000-9ac39c097e6cb191c55e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benserazide 20V, Negative-QTOF	splash10-05r9-5950000000-8e4e62872363996b5924	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benserazide 40V, Negative-QTOF	splash10-0r00-9400000000-00d50e32e481b0adecc6	2017-07-26	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB12783

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2237

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Benserazide

METLIN ID

Not Available

PubChem Compound

2327

PDB ID

Not Available

ChEBI ID

64187

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Benserazide (HMDB0248960)

MOL for HMDB0248960 (Benserazide)

3D MOL for HMDB0248960 (Benserazide)

3D SDF for HMDB0248960 (Benserazide)

3D-SDF for HMDB0248960 (Benserazide)

PDB for HMDB0248960 (Benserazide)

3D PDB for HMDB0248960 (Benserazide)

SMILES for HMDB0248960 (Benserazide)

INCHI for HMDB0248960 (Benserazide)

Structure for HMDB0248960 (Benserazide)

3D Structure for HMDB0248960 (Benserazide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra