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Showing metabocard for Milrinone (HMDB0014380)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:49 UTC
Update Date2022-03-07 02:51:36 UTC
HMDB IDHMDB0014380
Secondary Accession Numbers
  • HMDB14380
Metabolite Identification
Common NameMilrinone
DescriptionMilrinone is only found in individuals that have used or taken this drug. It is a positive inotropic cardiotonic agent with vasodilator properties. Milrinone inhibits erythrocyte phosphodiesterase, resulting in an increase in erythrocyte cAMP activity. Subsequently, the erythrocyte membrane becomes more resistant to deformity. Along with erythrocyte activity, Milrinone also decreases blood viscosity by reducing plasma fibrinogen concentrations and increasing fibrinolytic activity. It also inhibits cAMP phosphodiesterase activity in myocardium and vascular smooth muscle. Milrinone is a derivative of amrinone and has 20-30 times the ionotropic potency of amrinone. [PubChem]
Structure
Data?1582753172
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0014380 (Milrinone)

235
  Mrv0541 02231214322D          

 16 17  0  0  0  0            999 V2000
    5.9370   -1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.1880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.8745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 14  2  0  0  0  0
  3 15  1  0  0  0  0
  4 16  3  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
Download

3D MOL for HMDB0014380 (Milrinone)

HMDB0014380
     RDKit          3D
Milrinone
 25 26  0  0  0  0  0  0  0  0999 V2000
   -0.3150    1.9729   -1.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0338    0.8050   -0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3922    0.6928   -0.7373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0560   -0.3590   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3226   -0.4275   -0.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3802   -1.3509    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0744   -2.4731    0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6262   -3.3902    1.4315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0108   -1.2326    0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044   -0.1498    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317   -0.0666    0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    1.0635    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1328    1.0803    0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8699   -0.0066    0.5221 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2830   -1.1169    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191   -1.1633   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476    2.8657   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8265    2.2449   -2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212    1.7448   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9221    1.4249   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276   -1.9947    1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    1.9737    0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642    1.9630    1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105   -1.9948   -0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971   -2.1054   -0.4081 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
  4  6  1  0
  6  7  1  0
  7  8  3  0
  6  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10  2  2  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  9 21  1  0
 12 22  1  0
 13 23  1  0
 15 24  1  0
 16 25  1  0
M  END
Download

3D SDF for HMDB0014380 (Milrinone)

235
  Mrv0541 02231214322D          

 16 17  0  0  0  0            999 V2000
    5.9370   -1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.1880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.8745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 14  2  0  0  0  0
  3 15  1  0  0  0  0
  4 16  3  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014380

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C=C(C#N)C(=O)N1)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16)

> <INCHI_KEY>
PZRHRDRVRGEVNW-UHFFFAOYSA-N

> <FORMULA>
C12H9N3O

> <MOLECULAR_WEIGHT>
211.2194

> <EXACT_MASS>
211.074561925

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.455185599670727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methyl-2-oxo-5-(pyridin-4-yl)-1,2-dihydropyridine-3-carbonitrile

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.32901938366666683

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.536810724750762

> <JCHEM_PKA_STRONGEST_BASIC>
4.817991459099392

> <JCHEM_POLAR_SURFACE_AREA>
65.78

> <JCHEM_REFRACTIVITY>
61.138100000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
milrinone

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0014380 (Milrinone)

HMDB0014380
     RDKit          3D
Milrinone
 25 26  0  0  0  0  0  0  0  0999 V2000
   -0.3150    1.9729   -1.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0338    0.8050   -0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3922    0.6928   -0.7373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0560   -0.3590   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3226   -0.4275   -0.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3802   -1.3509    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0744   -2.4731    0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6262   -3.3902    1.4315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0108   -1.2326    0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044   -0.1498    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317   -0.0666    0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    1.0635    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1328    1.0803    0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8699   -0.0066    0.5221 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2830   -1.1169    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191   -1.1633   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476    2.8657   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8265    2.2449   -2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212    1.7448   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9221    1.4249   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276   -1.9947    1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    1.9737    0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642    1.9630    1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105   -1.9948   -0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971   -2.1054   -0.4081 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
  4  6  1  0
  6  7  1  0
  7  8  3  0
  6  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10  2  2  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  9 21  1  0
 12 22  1  0
 13 23  1  0
 15 24  1  0
 16 25  1  0
M  END
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PDB for HMDB0014380 (Milrinone)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 235                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      11.082  -2.218   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0       8.415  -2.218   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0       3.080   2.402   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      12.416   1.632   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       7.081   0.092   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.081  -1.448   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.748   0.862   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.415   0.862   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.748   0.092   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.748  -2.218   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.748  -1.448   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.414   0.092   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.748   2.402   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.080   0.862   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.414   3.172   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.082   0.862   0.000  0.00  0.00           C+0
CONECT    1   11                                                            
CONECT    2    6   11                                                       
CONECT    3   14   15                                                       
CONECT    4   16                                                            
CONECT    5    6    7    8                                                  
CONECT    6    2    5   10                                                  
CONECT    7    5   12   13                                                  
CONECT    8    5    9                                                       
CONECT    9    8   11   16                                                  
CONECT   10    6                                                            
CONECT   11    1    2    9                                                  
CONECT   12    7   14                                                       
CONECT   13    7   15                                                       
CONECT   14    3   12                                                       
CONECT   15    3   13                                                       
CONECT   16    4    9                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
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3D PDB for HMDB0014380 (Milrinone)

COMPND    HMDB0014380
HETATM    1  C1  UNL     1      -0.315   1.973  -1.183  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.034   0.805  -0.602  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.392   0.693  -0.737  1.00  0.00           N  
HETATM    4  C3  UNL     1      -3.056  -0.359  -0.226  1.00  0.00           C  
HETATM    5  O1  UNL     1      -4.323  -0.427  -0.372  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.380  -1.351   0.449  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.074  -2.473   0.997  1.00  0.00           C  
HETATM    8  N2  UNL     1      -3.626  -3.390   1.431  1.00  0.00           N  
HETATM    9  C6  UNL     1      -1.011  -1.233   0.582  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.304  -0.150   0.059  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.132  -0.067   0.231  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.783   1.064   0.670  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.133   1.080   0.809  1.00  0.00           C  
HETATM   14  N3  UNL     1       3.870  -0.007   0.522  1.00  0.00           N  
HETATM   15  C11 UNL     1       3.283  -1.117   0.096  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.919  -1.163  -0.054  1.00  0.00           C  
HETATM   17  H1  UNL     1      -0.448   2.866  -0.519  1.00  0.00           H  
HETATM   18  H2  UNL     1      -0.827   2.245  -2.136  1.00  0.00           H  
HETATM   19  H3  UNL     1       0.721   1.745  -1.419  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.922   1.425  -1.240  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.428  -1.995   1.109  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.227   1.974   0.920  1.00  0.00           H  
HETATM   23  H7  UNL     1       3.664   1.963   1.154  1.00  0.00           H  
HETATM   24  H8  UNL     1       3.911  -1.995  -0.133  1.00  0.00           H  
HETATM   25  H9  UNL     1       1.497  -2.105  -0.408  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   10   10
CONECT    3    4   20
CONECT    4    5    5    6
CONECT    6    7    9    9
CONECT    7    8    8    8
CONECT    9   10   21
CONECT   10   11
CONECT   11   12   12   16
CONECT   12   13   22
CONECT   13   14   14   23
CONECT   14   15
CONECT   15   16   16   24
CONECT   16   25
END
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SMILES for HMDB0014380 (Milrinone)

CC1=C(C=C(C#N)C(=O)N1)C1=CC=NC=C1
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INCHI for HMDB0014380 (Milrinone)

InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,6-Dihydro-2-methyl-6-oxo(3,4'-bipyridine)-5-carbonitrileChEBI
MilrinonaChEBI
MilrinonumChEBI
MilrilaKegg
Milrinone lactateHMDB
Sanofi winthrop brand OF milrinone lactateHMDB
CorotropeHMDB
Lactate, milrinoneHMDB
Sanofi brand OF milrinone lactateHMDB
Sanofi synthelabo brand OF milrinoneHMDB
CorotropHMDB
PrimacorHMDB
Sanofi synthelabo brand OF milrinone lactateHMDB
Chemical FormulaC12H9N3O
Average Molecular Weight211.2194
Monoisotopic Molecular Weight211.074561925
IUPAC Name6-methyl-2-oxo-5-(pyridin-4-yl)-1,2-dihydropyridine-3-carbonitrile
Traditional Namemilrinone
CAS Registry Number78415-72-2
SMILES
CC1=C(C=C(C#N)C(=O)N1)C1=CC=NC=C1
InChI Identifier
InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16)
InChI KeyPZRHRDRVRGEVNW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassBipyridines and oligopyridines
Direct ParentBipyridines and oligopyridines
Alternative Parents
Substituents
  • Bipyridine
  • 3-pyridinecarbonitrile
  • Methylpyridine
  • Hydroxypyridine
  • Heteroaromatic compound
  • Azacycle
  • Nitrile
  • Carbonitrile
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point> 300 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.21 g/LNot Available
LogP0.4Not Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+CBM150.430932474
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.21 g/LALOGPS
logP1.04ALOGPS
logP0.33ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)7.54ChemAxon
pKa (Strongest Basic)4.82ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area65.78 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity61.14 m³·mol⁻¹ChemAxon
Polarizability21.46 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+147.45331661259
DarkChem[M-H]-147.19731661259
DeepCCS[M+H]+151.82530932474
DeepCCS[M-H]-149.42930932474
DeepCCS[M-2H]-182.52830932474
DeepCCS[M+Na]+157.75730932474
AllCCS[M+H]+145.032859911
AllCCS[M+H-H2O]+140.832859911
AllCCS[M+NH4]+149.032859911
AllCCS[M+Na]+150.232859911
AllCCS[M-H]-148.032859911
AllCCS[M+Na-2H]-147.932859911
AllCCS[M+HCOO]-147.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MilrinoneCC1=C(C=C(C#N)C(=O)N1)C1=CC=NC=C12733.3Standard polar33892256
MilrinoneCC1=C(C=C(C#N)C(=O)N1)C1=CC=NC=C12026.8Standard non polar33892256
MilrinoneCC1=C(C=C(C#N)C(=O)N1)C1=CC=NC=C12468.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Milrinone,1TMS,isomer #1CC1=C(C2=CC=NC=C2)C=C(C#N)C(=O)N1[Si](C)(C)C2167.9Semi standard non polar33892256
Milrinone,1TMS,isomer #1CC1=C(C2=CC=NC=C2)C=C(C#N)C(=O)N1[Si](C)(C)C2225.3Standard non polar33892256
Milrinone,1TMS,isomer #1CC1=C(C2=CC=NC=C2)C=C(C#N)C(=O)N1[Si](C)(C)C2917.0Standard polar33892256
Milrinone,1TBDMS,isomer #1CC1=C(C2=CC=NC=C2)C=C(C#N)C(=O)N1[Si](C)(C)C(C)(C)C2387.7Semi standard non polar33892256
Milrinone,1TBDMS,isomer #1CC1=C(C2=CC=NC=C2)C=C(C#N)C(=O)N1[Si](C)(C)C(C)(C)C2419.7Standard non polar33892256
Milrinone,1TBDMS,isomer #1CC1=C(C2=CC=NC=C2)C=C(C#N)C(=O)N1[Si](C)(C)C(C)(C)C2979.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Milrinone GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-0940000000-de414fd2987c2519246e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Milrinone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Milrinone LC-ESI-qTof , Positive-QTOFsplash10-03di-0790000000-fe6863cad241275fc1042017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Milrinone LC-ESI-QQ , negative-QTOFsplash10-03di-0090000000-1894d0a48fc2ccb747182017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Milrinone LC-ESI-QQ , negative-QTOFsplash10-03di-0190000000-6ae34a9fd604b709bcc92017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Milrinone LC-ESI-QQ , negative-QTOFsplash10-03di-0970000000-c1a7f68e4f0eb27d68812017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Milrinone LC-ESI-QQ , negative-QTOFsplash10-014i-1900000000-8e2c336e4e2425cca4862017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Milrinone LC-ESI-QQ , negative-QTOFsplash10-014i-3900000000-047756d13498358fc54d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Milrinone LC-ESI-QQ , positive-QTOFsplash10-01ta-1910000000-c2df049a2cac6a6ad3132017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Milrinone LC-ESI-QQ , positive-QTOFsplash10-03dj-3910000000-21cb0ac7a539590cf3a52017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Milrinone LC-ESI-QQ , positive-QTOFsplash10-08n9-7900000000-f774999fc6fb392388582017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Milrinone LC-ESI-QQ , positive-QTOFsplash10-00o1-9300000000-9b1eed78c204891833262017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Milrinone LC-ESI-QQ , positive-QTOFsplash10-004l-9100000000-c84b782dfa6c28c15ddc2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Milrinone LC-ESI-IT , positive-QTOFsplash10-001i-0900000000-969f8d74389284d0c1672017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Milrinone , positive-QTOFsplash10-03di-0790000000-fe6863cad241275fc1042017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Milrinone 75V, Positive-QTOFsplash10-0006-0910000000-fc5d7b4b5d53b03f94662021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Milrinone 45V, Negative-QTOFsplash10-03di-0290000000-b38b170217bbd9d7e25f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Milrinone 15V, Negative-QTOFsplash10-03di-0090000000-f64e7596402754a4b6042021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Milrinone 90V, Negative-QTOFsplash10-014i-3900000000-26c2c2e4a070ced0a3572021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Milrinone 75V, Negative-QTOFsplash10-014i-2910000000-9dd75ce90f4ff8815f0d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Milrinone 30V, Negative-QTOFsplash10-03di-0090000000-45c345dcd4345833de382021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Milrinone 10V, Positive-QTOFsplash10-03di-0190000000-2cb39ce75a92e448632b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Milrinone 20V, Positive-QTOFsplash10-03di-0490000000-965869ada70d66d49d3b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Milrinone 40V, Positive-QTOFsplash10-014l-1900000000-9cb160e2a8ae73abe5ab2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Milrinone 10V, Negative-QTOFsplash10-03di-2090000000-d8156993a1e826e141e12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Milrinone 20V, Negative-QTOFsplash10-03di-1090000000-ede696e70db345df5f832016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Milrinone 40V, Negative-QTOFsplash10-014l-3900000000-77dd2ad8dae1d83ae0bf2016-08-03Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00235 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00235 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00235
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4052
KEGG Compound IDC07224
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMilrinone
METLIN IDNot Available
PubChem Compound4197
PDB IDMIL
ChEBI ID50693
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. cGMP-inhibited 3',5'-cyclic phosphodiesterase A
General function:
Involved in catalytic activity
Specific function:
Cyclic nucleotide phosphodiesterase with a dual-specificity for the second messengers cAMP and cGMP, which are key regulators of many important physiological processes (By similarity).
Gene Name:
PDE3A
Uniprot ID:
Q14432
Molecular weight:
124978.06
References
  1. Cone J, Wang S, Tandon N, Fong M, Sun B, Sakurai K, Yoshitake M, Kambayashi J, Liu Y: Comparison of the effects of cilostazol and milrinone on intracellular cAMP levels and cellular function in platelets and cardiac cells. J Cardiovasc Pharmacol. 1999 Oct;34(4):497-504. [PubMed:10511123 ]
  2. Kuthe A, Magert H, Uckert S, Forssmann WG, Stief CG, Jonas U: Gene expression of the phosphodiesterases 3A and 5A in human corpus cavernosum penis. Eur Urol. 2000 Jul;38(1):108-14. [PubMed:10859452 ]
  3. Lefievre L, de Lamirande E, Gagnon C: Presence of cyclic nucleotide phosphodiesterases PDE1A, existing as a stable complex with calmodulin, and PDE3A in human spermatozoa. Biol Reprod. 2002 Aug;67(2):423-30. [PubMed:12135876 ]
  4. Zhang W, Ke H, Colman RW: Identification of interaction sites of cyclic nucleotide phosphodiesterase type 3A with milrinone and cilostazol using molecular modeling and site-directed mutagenesis. Mol Pharmacol. 2002 Sep;62(3):514-20. [PubMed:12181427 ]
  5. Shakur Y, Fong M, Hensley J, Cone J, Movsesian MA, Kambayashi J, Yoshitake M, Liu Y: Comparison of the effects of cilostazol and milrinone on cAMP-PDE activity, intracellular cAMP and calcium in the heart. Cardiovasc Drugs Ther. 2002 Sep;16(5):417-27. [PubMed:12652111 ]
  6. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]