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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:51:51 UTC

Update Date

2022-03-07 02:57:14 UTC

HMDB ID

HMDB0041989

Secondary Accession Numbers

HMDB41989

Metabolite Identification

Common Name

Pipemidic acid

Description

Pipemidic acid, also known as acide pipemidique or nuril, belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group. Based on a literature review a significant number of articles have been published on Pipemidic acid.

Structure

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

HMDB0041989
     RDKit          3D
Pipemidic acid
 39 41  0  0  0  0  0  0  0  0999 V2000
    1.7299   -2.9873   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5592   -1.9580   -1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590   -0.6668   -0.8593 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078   -0.2523   -1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7748    1.0079   -0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1475    1.3964   -0.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9322    0.5976   -1.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5880    2.6519   -0.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    1.8845   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347    3.0337    0.2713 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056    1.4537    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928    2.2972    0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479    1.8354    0.9472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715    0.6102    0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124    0.1764    0.8194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791   -1.1457    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1477   -1.3596    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136   -0.1308    0.3375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6054    0.5530    1.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2172    1.1044    1.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0629   -0.1903   -0.0173 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052    0.1920   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030   -2.7475    0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395   -2.9338    0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7758   -4.0195   -0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0520   -2.3246   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740   -1.8661   -1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9903   -0.9296   -1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458    3.2820   -1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266    3.2780    1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2663   -1.8981    1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1780   -1.3520   -0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5160   -2.0068    1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3717   -1.8566   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6492    0.5359   -0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3005    1.4150    1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7361   -0.1042    2.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2482    2.0330    0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378    1.3918    2.4916 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
  6  8  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  1  0
 21 22  2  0
 22  3  1  0
 22 11  1  0
 20 15  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  4 28  1  0
  8 29  1  0
 12 30  1  0
 16 31  1  0
 16 32  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 19 37  1  0
 20 38  1  0
 20 39  1  0
M  END


  Mrv0541 09131211512D          

 22 24  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
   -1.4289    0.8250    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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    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    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16  7  1  0  0  0  0
 16 14  2  0  0  0  0
 17 12  2  0  0  0  0
 17 14  1  0  0  0  0
 18  2  1  0  0  0  0
 18  8  1  0  0  0  0
 18 12  1  0  0  0  0
 19  5  1  0  0  0  0
 19  6  1  0  0  0  0
 19 14  1  0  0  0  0
 20 11  2  0  0  0  0
 21 13  2  0  0  0  0
 22 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041989

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN1C=C(C(O)=O)C(=O)C2=CN=C(N=C12)N1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N5O3/c1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19/h7-8,15H,2-6H2,1H3,(H,21,22)

> <INCHI_KEY>
JOHZPMXAZQZXHR-UHFFFAOYSA-N

> <FORMULA>
C14H17N5O3

> <MOLECULAR_WEIGHT>
303.3165

> <EXACT_MASS>
303.133139435

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
30.93831180120636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-ethyl-5-oxo-2-(piperazin-1-yl)-5H,8H-pyrido[2,3-d]pyrimidine-6-carboxylic acid

> <ALOGPS_LOGP>
-1.52

> <JCHEM_LOGP>
-1.7723289128971305

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.306025724995468

> <JCHEM_PKA_STRONGEST_BASIC>
8.569980148451265

> <JCHEM_POLAR_SURFACE_AREA>
98.66000000000001

> <JCHEM_REFRACTIVITY>
82.18419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pipemidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041989
     RDKit          3D
Pipemidic acid
 39 41  0  0  0  0  0  0  0  0999 V2000
    1.7299   -2.9873   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5592   -1.9580   -1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590   -0.6668   -0.8593 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078   -0.2523   -1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7748    1.0079   -0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1475    1.3964   -0.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9322    0.5976   -1.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5880    2.6519   -0.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    1.8845   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347    3.0337    0.2713 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056    1.4537    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928    2.2972    0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479    1.8354    0.9472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715    0.6102    0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124    0.1764    0.8194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791   -1.1457    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1477   -1.3596    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136   -0.1308    0.3375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6054    0.5530    1.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2172    1.1044    1.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0629   -0.1903   -0.0173 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052    0.1920   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030   -2.7475    0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395   -2.9338    0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7758   -4.0195   -0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0520   -2.3246   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740   -1.8661   -1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9903   -0.9296   -1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458    3.2820   -1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266    3.2780    1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2663   -1.8981    1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1780   -1.3520   -0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5160   -2.0068    1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3717   -1.8566   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6492    0.5359   -0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3005    1.4150    1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7361   -0.1042    2.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2482    2.0330    0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378    1.3918    2.4916 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
  6  8  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  1  0
 21 22  2  0
 22  3  1  0
 22 11  1  0
 20 15  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  4 28  1  0
  8 29  1  0
 12 30  1  0
 16 31  1  0
 16 32  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 19 37  1  0
 20 38  1  0
 20 39  1  0
M  END

HEADER    PROTEIN                                 13-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-12         0                                  
HETATM    1  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -2.667   0.000   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   18                                                       
CONECT    3    5   15                                                       
CONECT    4    6   15                                                       
CONECT    5    3   19                                                       
CONECT    6    4   19                                                       
CONECT    7    9   16                                                       
CONECT    8   10   18                                                       
CONECT    9    7   11   12                                                  
CONECT   10    8   11   13                                                  
CONECT   11    9   10   20                                                  
CONECT   12    9   17   18                                                  
CONECT   13   10   21   22                                                  
CONECT   14   16   17   19                                                  
CONECT   15    3    4                                                       
CONECT   16    7   14                                                       
CONECT   17   12   14                                                       
CONECT   18    2    8   12                                                  
CONECT   19    5    6   14                                                  
CONECT   20   11                                                            
CONECT   21   13                                                            
CONECT   22   13                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0041989
HETATM    1  C1  UNL     1       1.730  -2.987  -0.142  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.559  -1.958  -1.226  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.059  -0.667  -0.859  1.00  0.00           N  
HETATM    4  C3  UNL     1       3.308  -0.252  -1.075  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.775   1.008  -0.710  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.148   1.396  -0.974  1.00  0.00           C  
HETATM    7  O1  UNL     1       5.932   0.598  -1.536  1.00  0.00           O  
HETATM    8  O2  UNL     1       5.588   2.652  -0.603  1.00  0.00           O  
HETATM    9  C6  UNL     1       2.918   1.884  -0.095  1.00  0.00           C  
HETATM   10  O3  UNL     1       3.235   3.034   0.271  1.00  0.00           O  
HETATM   11  C7  UNL     1       1.606   1.454   0.134  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.693   2.297   0.753  1.00  0.00           C  
HETATM   13  N2  UNL     1      -0.548   1.835   0.947  1.00  0.00           N  
HETATM   14  C9  UNL     1      -0.971   0.610   0.583  1.00  0.00           C  
HETATM   15  N3  UNL     1      -2.312   0.176   0.819  1.00  0.00           N  
HETATM   16  C10 UNL     1      -2.679  -1.146   0.400  1.00  0.00           C  
HETATM   17  C11 UNL     1      -4.148  -1.360   0.283  1.00  0.00           C  
HETATM   18  N4  UNL     1      -4.914  -0.131   0.337  1.00  0.00           N  
HETATM   19  C12 UNL     1      -4.605   0.553   1.584  1.00  0.00           C  
HETATM   20  C13 UNL     1      -3.217   1.104   1.470  1.00  0.00           C  
HETATM   21  N5  UNL     1      -0.063  -0.190  -0.017  1.00  0.00           N  
HETATM   22  C14 UNL     1       1.205   0.192  -0.252  1.00  0.00           C  
HETATM   23  H1  UNL     1       2.603  -2.748   0.499  1.00  0.00           H  
HETATM   24  H2  UNL     1       0.840  -2.934   0.518  1.00  0.00           H  
HETATM   25  H3  UNL     1       1.776  -4.020  -0.533  1.00  0.00           H  
HETATM   26  H4  UNL     1       2.052  -2.325  -2.150  1.00  0.00           H  
HETATM   27  H5  UNL     1       0.474  -1.866  -1.435  1.00  0.00           H  
HETATM   28  H6  UNL     1       3.990  -0.930  -1.557  1.00  0.00           H  
HETATM   29  H7  UNL     1       6.046   3.282  -1.272  1.00  0.00           H  
HETATM   30  H8  UNL     1       1.027   3.278   1.046  1.00  0.00           H  
HETATM   31  H9  UNL     1      -2.266  -1.898   1.112  1.00  0.00           H  
HETATM   32  H10 UNL     1      -2.178  -1.352  -0.571  1.00  0.00           H  
HETATM   33  H11 UNL     1      -4.516  -2.007   1.088  1.00  0.00           H  
HETATM   34  H12 UNL     1      -4.372  -1.857  -0.684  1.00  0.00           H  
HETATM   35  H13 UNL     1      -4.649   0.536  -0.431  1.00  0.00           H  
HETATM   36  H14 UNL     1      -5.300   1.415   1.705  1.00  0.00           H  
HETATM   37  H15 UNL     1      -4.736  -0.104   2.463  1.00  0.00           H  
HETATM   38  H16 UNL     1      -3.248   2.033   0.832  1.00  0.00           H  
HETATM   39  H17 UNL     1      -2.838   1.392   2.492  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4   22
CONECT    4    5    5   28
CONECT    5    6    9
CONECT    6    7    7    8
CONECT    8   29
CONECT    9   10   10   11
CONECT   11   12   12   22
CONECT   12   13   30
CONECT   13   14   14
CONECT   14   15   21
CONECT   15   16   20
CONECT   16   17   31   32
CONECT   17   18   33   34
CONECT   18   19   35
CONECT   19   20   36   37
CONECT   20   38   39
CONECT   21   22   22
END

HMDB0041989
     RDKit          3D
Pipemidic acid
 39 41  0  0  0  0  0  0  0  0999 V2000
    1.7299   -2.9873   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5592   -1.9580   -1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590   -0.6668   -0.8593 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078   -0.2523   -1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7748    1.0079   -0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1475    1.3964   -0.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9322    0.5976   -1.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5880    2.6519   -0.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    1.8845   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347    3.0337    0.2713 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056    1.4537    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928    2.2972    0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479    1.8354    0.9472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715    0.6102    0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124    0.1764    0.8194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791   -1.1457    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1477   -1.3596    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136   -0.1308    0.3375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6054    0.5530    1.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2172    1.1044    1.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0629   -0.1903   -0.0173 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052    0.1920   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030   -2.7475    0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395   -2.9338    0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7758   -4.0195   -0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0520   -2.3246   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740   -1.8661   -1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9903   -0.9296   -1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458    3.2820   -1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266    3.2780    1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2663   -1.8981    1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1780   -1.3520   -0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5160   -2.0068    1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3717   -1.8566   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6492    0.5359   -0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3005    1.4150    1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7361   -0.1042    2.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2482    2.0330    0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378    1.3918    2.4916 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
  6  8  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  1  0
 21 22  2  0
 22  3  1  0
 22 11  1  0
 20 15  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  4 28  1  0
  8 29  1  0
 12 30  1  0
 16 31  1  0
 16 32  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 19 37  1  0
 20 38  1  0
 20 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5,8-Dihydro-8-ethyl-5-oxo-2-(1-piperazinyl)pyrido(2,3-D)pyrimidine-6-carboxylic acid	ChEBI
8-Ethyl-5,8-dihydro-5-oxo-2-(1-piperazinyl)pyrido(2,3-D)pyrimidine-6-carboxylic acid	ChEBI
Acide pipemidique	ChEBI
Acido pipemidico	ChEBI
Acidum pipemidicum	ChEBI
Nuril	Kegg
5,8-Dihydro-8-ethyl-5-oxo-2-(1-piperazinyl)pyrido(2,3-D)pyrimidine-6-carboxylate	Generator
8-Ethyl-5,8-dihydro-5-oxo-2-(1-piperazinyl)pyrido(2,3-D)pyrimidine-6-carboxylate	Generator
Pipemidate	Generator
Pipemidic acid hydrate	HMDB
PPA	HMDB
Deblaston	HMDB
Palin	HMDB
Urisan	HMDB
AF brand OF pipemidic acid	HMDB
Acid, pipemidic	HMDB
Aventis brand OF pipemidic acid	HMDB
Madaus brand OF pipemidic acid	HMDB
Acid, piperamic	HMDB
Galusan	HMDB
Piperamic acid	HMDB
Rhône-poulenc brand OF pipemidic acid	HMDB
Tedec meiji brand OF pipemidic acid	HMDB
Uropipemid	HMDB
Almirall brand OF pipemidic acid	HMDB
Pipram	HMDB

Chemical Formula

C₁₄H₁₇N₅O₃

Average Molecular Weight

303.3165

Monoisotopic Molecular Weight

303.133139435

IUPAC Name

8-ethyl-5-oxo-2-(piperazin-1-yl)-5H,8H-pyrido[2,3-d]pyrimidine-6-carboxylic acid

Traditional Name

pipemidic acid

CAS Registry Number

51940-44-4

SMILES

CCN1C=C(C(O)=O)C(=O)C2=CN=C(N=C12)N1CCNCC1

InChI Identifier

InChI=1S/C14H17N5O3/c1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19/h7-8,15H,2-6H2,1H3,(H,21,22)

InChI Key

JOHZPMXAZQZXHR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

N-arylpiperazines

Alternative Parents

Substituents

N-arylpiperazine
Pyrido[2,3-d]pyrimidine
Pyridopyrimidine
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Dialkylarylamine
Aminopyrimidine
Pyridine
Pyrimidine
Heteroaromatic compound
Vinylogous amide
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Azacycle
Secondary amine
Organonitrogen compound
Organic oxygen compound
Organooxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Amine
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

N-arylpiperazine (CHEBI:75250 )
monocarboxylic acid (CHEBI:75250 )
amino acid (CHEBI:75250 )
quinolone antibiotic (CHEBI:75250 )
pyridopyrimidine (CHEBI:75250 )

Ontology

Not Available

Exogenous (HMDB: HMDB0041989)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	253 - 255 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.32 mg/mL at 25 °C	Not Available
LogP	-2.15	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	171.01	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001116

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.75 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-1.8	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	5.31	ChemAxon
pKa (Strongest Basic)	8.57	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	98.66 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	82.18 m³·mol⁻¹	ChemAxon
Polarizability	30.94 Å³	ChemAxon
Number of Rings	3	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
DarkChem	[M+H]+	171.844	31661259
DarkChem	[M-H]-	172.868	31661259
DeepCCS	[M-2H]-	198.376	30932474
DeepCCS	[M+Na]+	173.603	30932474
AllCCS	[M+H]+	168.7	32859911
AllCCS	[M+H-H2O]+	165.4	32859911
AllCCS	[M+NH4]+	171.8	32859911
AllCCS	[M+Na]+	172.7	32859911
AllCCS	[M-H]-	171.6	32859911
AllCCS	[M+Na-2H]-	171.3	32859911
AllCCS	[M+HCOO]-	171.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.38 minutes	32390414
Predicted by Siyang on May 30, 2022	9.4194 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.53 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	193.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	606.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	194.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	101.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	148.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	46.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	283.4 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	343.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	569.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	600.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	76.4 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	1112.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	175.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	227.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	506.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	295.0 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	83.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pipemidic acid	CCN1C=C(C(O)=O)C(=O)C2=CN=C(N=C12)N1CCNCC1	3250.8	Standard polar	33892256
Pipemidic acid	CCN1C=C(C(O)=O)C(=O)C2=CN=C(N=C12)N1CCNCC1	2769.5	Standard non polar	33892256
Pipemidic acid	CCN1C=C(C(O)=O)C(=O)C2=CN=C(N=C12)N1CCNCC1	3172.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pipemidic acid,1TMS,isomer #1	CCN1C=C(C(=O)O[Si](C)(C)C)C(=O)C2=CN=C(N3CCNCC3)N=C21	2874.4	Semi standard non polar	33892256
Pipemidic acid,1TMS,isomer #2	CCN1C=C(C(=O)O)C(=O)C2=CN=C(N3CCN([Si](C)(C)C)CC3)N=C21	3119.2	Semi standard non polar	33892256
Pipemidic acid,2TMS,isomer #1	CCN1C=C(C(=O)O[Si](C)(C)C)C(=O)C2=CN=C(N3CCN([Si](C)(C)C)CC3)N=C21	2995.7	Semi standard non polar	33892256
Pipemidic acid,2TMS,isomer #1	CCN1C=C(C(=O)O[Si](C)(C)C)C(=O)C2=CN=C(N3CCN([Si](C)(C)C)CC3)N=C21	3058.1	Standard non polar	33892256
Pipemidic acid,1TBDMS,isomer #1	CCN1C=C(C(=O)O[Si](C)(C)C(C)(C)C)C(=O)C2=CN=C(N3CCNCC3)N=C21	3081.2	Semi standard non polar	33892256
Pipemidic acid,1TBDMS,isomer #2	CCN1C=C(C(=O)O)C(=O)C2=CN=C(N3CCN([Si](C)(C)C(C)(C)C)CC3)N=C21	3343.6	Semi standard non polar	33892256
Pipemidic acid,2TBDMS,isomer #1	CCN1C=C(C(=O)O[Si](C)(C)C(C)(C)C)C(=O)C2=CN=C(N3CCN([Si](C)(C)C(C)(C)C)CC3)N=C21	3377.7	Semi standard non polar	33892256
Pipemidic acid,2TBDMS,isomer #1	CCN1C=C(C(=O)O[Si](C)(C)C(C)(C)C)C(=O)C2=CN=C(N3CCN([Si](C)(C)C(C)(C)C)CC3)N=C21	3444.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pipemidic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-2890000000-fa2626fd59959165a510	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pipemidic acid GC-MS (1 TMS) - 70eV, Positive	splash10-03ka-4094000000-78fcdd6a223856eb0752	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pipemidic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pipemidic acid 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pipemidic acid LC-ESI-QFT , positive-QTOF	splash10-0udi-0009000000-f346d0fa8518f6309a43	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pipemidic acid LC-ESI-QFT , positive-QTOF	splash10-0uxr-0069000000-ffff1a7a9577a098fda0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pipemidic acid LC-ESI-QFT , positive-QTOF	splash10-0gb9-0294000000-545852783e7d4b0ad314	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pipemidic acid LC-ESI-QFT , positive-QTOF	splash10-014r-0592000000-b4be933137c73df3a355	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pipemidic acid LC-ESI-QFT , positive-QTOF	splash10-00kr-0950000000-28374d85a72be7c7b33e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pipemidic acid LC-ESI-QFT , positive-QTOF	splash10-01pa-1920000000-a1ae9ea00fc1f7248971	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pipemidic acid 45V, Positive-QTOF	splash10-0gb9-0194000000-f6db3736a8f17fd279c0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pipemidic acid 30V, Positive-QTOF	splash10-0uxr-0069000000-45ebd376bace5bfd88b4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pipemidic acid 75V, Positive-QTOF	splash10-00kr-0950000000-3a6f73ec7e09a3d411b6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pipemidic acid 60V, Positive-QTOF	splash10-014r-0592000000-1db74d5d3d057d54dd81	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pipemidic acid 90V, Positive-QTOF	splash10-01pa-1920000000-69758e718c3313dea314	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pipemidic acid 15V, Positive-QTOF	splash10-0udi-0009000000-20bf825f337370ca206e	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipemidic acid 10V, Positive-QTOF	splash10-0udi-0079000000-5a013f059de02bd43b1d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipemidic acid 20V, Positive-QTOF	splash10-0ly9-0091000000-2c533b71f29aaba42ae6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipemidic acid 40V, Positive-QTOF	splash10-007p-2290000000-96fe0e6b043582a86bb9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipemidic acid 10V, Negative-QTOF	splash10-0pb9-0094000000-2b7d148c2a2a3d9a7ede	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipemidic acid 20V, Negative-QTOF	splash10-053r-0090000000-67a70251083cbdc67405	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipemidic acid 40V, Negative-QTOF	splash10-01sl-2590000000-bc4f2f1768f8d07890f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipemidic acid 10V, Positive-QTOF	splash10-0udi-0029000000-cabcb3cf1aa477a1bb27	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipemidic acid 20V, Positive-QTOF	splash10-000i-0090000000-6cc5acde39ab0e0d48f4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipemidic acid 40V, Positive-QTOF	splash10-0a4l-0090000000-4922b0b51bbfdd6f9b2e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipemidic acid 10V, Negative-QTOF	splash10-0pc0-0092000000-4f0b52545c468b781cef	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipemidic acid 20V, Negative-QTOF	splash10-0059-0090000000-ab98a90941c608d79b97	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipemidic acid 40V, Negative-QTOF	splash10-01u0-0690000000-2c7c1c62a3923e9b609f	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB13823

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4665

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pipemidic_acid

METLIN ID

Not Available

PubChem Compound

4831

PDB ID

Not Available

ChEBI ID

75250

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

Llorent-Martinez EJ, Ortega-Barrales P, Molina-Diaz A: Multicommuted optosensor for the determination of pipemidic acid in biological fluids. Anal Biochem. 2005 Dec 15;347(2):330-2. Epub 2005 Oct 7. [PubMed:16259938 ]
Sun H, Li L, Su M: Simultaneous determination of proline and pipemidic acid in human urine by capillary electrophoresis with electrochemiluminescence detection. J Clin Lab Anal. 2010;24(5):327-33. doi: 10.1002/jcla.20284. [PubMed:20872568 ]
Iacovino R, Rapuano F, Caso JV, Russo A, Lavorgna M, Russo C, Isidori M, Russo L, Malgieri G, Isernia C: beta-Cyclodextrin inclusion complex to improve physicochemical properties of pipemidic acid: characterization and bioactivity evaluation. Int J Mol Sci. 2013 Jun 25;14(7):13022-41. doi: 10.3390/ijms140713022. [PubMed:23799358 ]
Azanza Perea JR, Honorato Perez JM, Cuena Boy R: [Pipemidic acid]. Rev Med Univ Navarra. 1982 Jun;26(2):55-6. [PubMed:7178752 ]

Showing metabocard for Pipemidic acid (HMDB0041989)

MOL for HMDB0041989 (Pipemidic acid)

3D MOL for HMDB0041989 (Pipemidic acid)

3D SDF for HMDB0041989 (Pipemidic acid)

3D-SDF for HMDB0041989 (Pipemidic acid)

PDB for HMDB0041989 (Pipemidic acid)

3D PDB for HMDB0041989 (Pipemidic acid)

SMILES for HMDB0041989 (Pipemidic acid)

INCHI for HMDB0041989 (Pipemidic acid)

Structure for HMDB0041989 (Pipemidic acid)

3D Structure for HMDB0041989 (Pipemidic acid)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra