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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:13:14 UTC

Update Date

2021-09-14 15:47:16 UTC

HMDB ID

HMDB0061024

Secondary Accession Numbers

HMDB61024

Metabolite Identification

Common Name

mono-isopropyl-disopyramide

Description

mono-isopropyl-disopyramide is a metabolite of disopyramide. Disopyramide (trade names Norpace and Rythmodan) is an antiarrhythmic medication used in the treatment of Ventricular Tachycardia. It is a sodium channel blocker and therefor classified as a Class 1a anti-arrhythmic agent. ’ Disopyramide has a negative inotropic effect on the ventricular myocardium, significantly decreasing the contractility. ' Disopyramide also has an anticholinergic effect on the heart which accounts for many adverse side effects. (Wikipedia)

Structure

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

HMDB0061024
     RDKit          3D
mono-isopropyl-disopyramide
 45 46  0  0  0  0  0  0  0  0999 V2000
    3.6919   -1.4149   -1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943   -1.0774   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4048    0.1245    0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5085   -1.0248   -0.3735 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1828   -0.0106   -1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2594    0.0142   -1.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2267    0.2835   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5789    0.2311   -1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5656   -0.3604   -0.7235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297    0.8572   -2.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296    1.5660    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0843    1.9140    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153    3.1469    1.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    4.1023    1.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233    3.7832    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0893    2.5325   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936   -0.8915    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6009   -2.0927   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6068   -3.2530    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1895   -3.1689    1.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7927   -1.9642    2.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8004   -0.8656    1.6029 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6689   -1.8976   -0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8290   -0.5464   -1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -2.1737   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094   -1.9499    0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509    0.3272    1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4602    1.0398    0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4559   -0.1066    1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400   -1.9696   -0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7073   -0.2672   -2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160    0.9715   -1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4064    0.7440   -2.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5015   -0.9774   -2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6432   -0.8690    0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5897    1.2264   -2.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556    1.1454    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8346    3.3456    2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9022    5.0582    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7916    4.5220    0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9407    2.3472   -0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361   -2.1887   -1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9215   -4.2036    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1803   -4.0635    2.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4669   -1.9453    3.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  8 10  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  7 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 16 11  1  0
 22 17  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  9 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
M  END


  Mrv0541 07091309132D          

 22 23  0  0  0  0            999 V2000
    4.0145    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    7.5059    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
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    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
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    4.6480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    6.0770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    6.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 18 11  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 20 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 12  2  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061024

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)NCCC(C(O)=N)(C1=CC=CC=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H23N3O/c1-14(2)20-13-11-18(17(19)22,15-8-4-3-5-9-15)16-10-6-7-12-21-16/h3-10,12,14,20H,11,13H2,1-2H3,(H2,19,22)

> <INCHI_KEY>
UWNSWIXIVDMCHZ-UHFFFAOYSA-N

> <FORMULA>
C18H23N3O

> <MOLECULAR_WEIGHT>
297.3947

> <EXACT_MASS>
297.184112373

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.55493717103488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenyl-4-[(propan-2-yl)amino]-2-(pyridin-2-yl)butanimidic acid

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
0.4354756969115498

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3349164520705212

> <JCHEM_PKA_STRONGEST_BASIC>
12.919900087150184

> <JCHEM_POLAR_SURFACE_AREA>
69

> <JCHEM_REFRACTIVITY>
109.38960000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(isopropylamino)-2-phenyl-2-(pyridin-2-yl)butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061024
     RDKit          3D
mono-isopropyl-disopyramide
 45 46  0  0  0  0  0  0  0  0999 V2000
    3.6919   -1.4149   -1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943   -1.0774   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4048    0.1245    0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5085   -1.0248   -0.3735 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1828   -0.0106   -1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2594    0.0142   -1.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2267    0.2835   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5789    0.2311   -1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5656   -0.3604   -0.7235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297    0.8572   -2.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296    1.5660    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0843    1.9140    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153    3.1469    1.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    4.1023    1.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233    3.7832    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0893    2.5325   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936   -0.8915    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6009   -2.0927   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6068   -3.2530    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1895   -3.1689    1.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7927   -1.9642    2.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8004   -0.8656    1.6029 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6689   -1.8976   -0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8290   -0.5464   -1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -2.1737   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094   -1.9499    0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509    0.3272    1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4602    1.0398    0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4559   -0.1066    1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400   -1.9696   -0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7073   -0.2672   -2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160    0.9715   -1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4064    0.7440   -2.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5015   -0.9774   -2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6432   -0.8690    0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5897    1.2264   -2.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556    1.1454    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8346    3.3456    2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9022    5.0582    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7916    4.5220    0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9407    2.3472   -0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361   -2.1887   -1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9215   -4.2036    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1803   -4.0635    2.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4669   -1.9453    3.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  8 10  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  7 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 16 11  1  0
 22 17  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  9 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0       7.494  12.677   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.184  14.011   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  14.630   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.874  10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.644  11.344   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.954  12.677   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.206  10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -0.976   8.676   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       5.184  11.344   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       0.000  12.320   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      -0.976  11.344   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3    4    5                                                       
CONECT    4    3    8                                                       
CONECT    5    3    9                                                       
CONECT    6    7   10                                                       
CONECT    7    6   12                                                       
CONECT    8    4   15                                                       
CONECT    9    5   15                                                       
CONECT   10    6   16                                                       
CONECT   11   13   18                                                       
CONECT   12    7   21                                                       
CONECT   13   11   20                                                       
CONECT   14    1    2   20                                                  
CONECT   15    8    9   18                                                  
CONECT   16   10   18   21                                                  
CONECT   17   18   19   22                                                  
CONECT   18   11   15   16   17                                             
CONECT   19   17                                                            
CONECT   20   13   14                                                       
CONECT   21   12   16                                                       
CONECT   22   17                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0061024
HETATM    1  C1  UNL     1       3.692  -1.415  -1.245  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.894  -1.077  -0.013  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.405   0.125   0.707  1.00  0.00           C  
HETATM    4  N1  UNL     1       1.508  -1.025  -0.373  1.00  0.00           N  
HETATM    5  C4  UNL     1       1.183  -0.011  -1.337  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.259   0.014  -1.676  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.227   0.283  -0.569  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.579   0.231  -1.245  1.00  0.00           C  
HETATM    9  N2  UNL     1      -3.566  -0.360  -0.724  1.00  0.00           N  
HETATM   10  O1  UNL     1      -2.730   0.857  -2.472  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.130   1.566   0.097  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.084   1.914   0.961  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.015   3.147   1.579  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.984   4.102   1.373  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.023   3.783   0.527  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.089   2.532  -0.098  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.194  -0.892   0.331  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.601  -2.093  -0.202  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.607  -3.253   0.553  1.00  0.00           C  
HETATM   20  C17 UNL     1      -1.189  -3.169   1.866  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.793  -1.964   2.362  1.00  0.00           C  
HETATM   22  N3  UNL     1      -0.800  -0.866   1.603  1.00  0.00           N  
HETATM   23  H1  UNL     1       4.669  -1.898  -0.983  1.00  0.00           H  
HETATM   24  H2  UNL     1       3.829  -0.546  -1.919  1.00  0.00           H  
HETATM   25  H3  UNL     1       3.140  -2.174  -1.840  1.00  0.00           H  
HETATM   26  H4  UNL     1       3.009  -1.950   0.678  1.00  0.00           H  
HETATM   27  H5  UNL     1       2.851   0.327   1.625  1.00  0.00           H  
HETATM   28  H6  UNL     1       3.460   1.040   0.117  1.00  0.00           H  
HETATM   29  H7  UNL     1       4.456  -0.107   1.032  1.00  0.00           H  
HETATM   30  H8  UNL     1       1.240  -1.970  -0.717  1.00  0.00           H  
HETATM   31  H9  UNL     1       1.707  -0.267  -2.311  1.00  0.00           H  
HETATM   32  H10 UNL     1       1.616   0.971  -1.059  1.00  0.00           H  
HETATM   33  H11 UNL     1      -0.406   0.744  -2.527  1.00  0.00           H  
HETATM   34  H12 UNL     1      -0.502  -0.977  -2.155  1.00  0.00           H  
HETATM   35  H13 UNL     1      -3.643  -0.869   0.166  1.00  0.00           H  
HETATM   36  H14 UNL     1      -3.590   1.226  -2.829  1.00  0.00           H  
HETATM   37  H15 UNL     1       0.656   1.145   1.108  1.00  0.00           H  
HETATM   38  H16 UNL     1       0.835   3.346   2.240  1.00  0.00           H  
HETATM   39  H17 UNL     1      -0.902   5.058   1.871  1.00  0.00           H  
HETATM   40  H18 UNL     1      -2.792   4.522   0.354  1.00  0.00           H  
HETATM   41  H19 UNL     1      -2.941   2.347  -0.751  1.00  0.00           H  
HETATM   42  H20 UNL     1      -1.936  -2.189  -1.234  1.00  0.00           H  
HETATM   43  H21 UNL     1      -1.921  -4.204   0.155  1.00  0.00           H  
HETATM   44  H22 UNL     1      -1.180  -4.063   2.493  1.00  0.00           H  
HETATM   45  H23 UNL     1      -0.467  -1.945   3.418  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    4   26
CONECT    3   27   28   29
CONECT    4    5   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8   11   17
CONECT    8    9    9   10
CONECT    9   35
CONECT   10   36
CONECT   11   12   12   16
CONECT   12   13   37
CONECT   13   14   14   38
CONECT   14   15   39
CONECT   15   16   16   40
CONECT   16   41
CONECT   17   18   18   22
CONECT   18   19   42
CONECT   19   20   20   43
CONECT   20   21   44
CONECT   21   22   22   45
END

HMDB0061024
     RDKit          3D
mono-isopropyl-disopyramide
 45 46  0  0  0  0  0  0  0  0999 V2000
    3.6919   -1.4149   -1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943   -1.0774   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4048    0.1245    0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5085   -1.0248   -0.3735 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1828   -0.0106   -1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2594    0.0142   -1.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2267    0.2835   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5789    0.2311   -1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5656   -0.3604   -0.7235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297    0.8572   -2.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296    1.5660    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0843    1.9140    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153    3.1469    1.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    4.1023    1.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233    3.7832    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0893    2.5325   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936   -0.8915    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6009   -2.0927   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6068   -3.2530    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1895   -3.1689    1.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7927   -1.9642    2.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8004   -0.8656    1.6029 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6689   -1.8976   -0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8290   -0.5464   -1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -2.1737   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094   -1.9499    0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509    0.3272    1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4602    1.0398    0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4559   -0.1066    1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400   -1.9696   -0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7073   -0.2672   -2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160    0.9715   -1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4064    0.7440   -2.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5015   -0.9774   -2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6432   -0.8690    0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5897    1.2264   -2.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556    1.1454    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8346    3.3456    2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9022    5.0582    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7916    4.5220    0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9407    2.3472   -0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361   -2.1887   -1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9215   -4.2036    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1803   -4.0635    2.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4669   -1.9453    3.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  8 10  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  7 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 16 11  1  0
 22 17  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  9 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Deisopropyldisopyramide	HMDB
Desisopropyldisopyramide	HMDB
mono-N-Dealkylated disopyramide	HMDB
mono-Dealkyldisopyramide	HMDB
4-(Isopropylamino)-2-(2-pyridyl)-2-phenylbutyramide	HMDB
4-(Isopropylamino)-2-(2-pyridyl)-2-phenylbutyramide phosphate	HMDB

Chemical Formula

C₁₈H₂₃N₃O

Average Molecular Weight

297.3947

Monoisotopic Molecular Weight

297.184112373

IUPAC Name

2-phenyl-4-[(propan-2-yl)amino]-2-(pyridin-2-yl)butanimidic acid

Traditional Name

4-(isopropylamino)-2-phenyl-2-(pyridin-2-yl)butanimidic acid

CAS Registry Number

Not Available

SMILES

CC(C)NCCC(C(O)=N)(C1=CC=CC=C1)C1=CC=CC=N1

InChI Identifier

InChI=1S/C18H23N3O/c1-14(2)20-13-11-18(17(19)22,15-8-4-3-5-9-15)16-10-6-7-12-21-16/h3-10,12,14,20H,11,13H2,1-2H3,(H2,19,22)

InChI Key

UWNSWIXIVDMCHZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Gamma amino acids and derivatives

Alternative Parents

Substituents

Gamma amino acid or derivatives
Phenylacetamide
Aralkylamine
Monocyclic benzene moiety
Fatty amide
Pyridine
Fatty acyl
Benzenoid
Heteroaromatic compound
Carboxamide group
Primary carboxylic acid amide
Secondary aliphatic amine
Azacycle
Secondary amine
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061024)

Organ

Kidney (HMDB: HMDB0061024)
Liver (HMDB: HMDB0061024)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061024)

Cellular substructure

Cytoplasm (HMDB: HMDB0061024)

Source

Endogenous

Endogenous (HMDB: HMDB0061024)

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
Water Solubility	0.038 g/L	ALOGPS
logP	2.16	ALOGPS
logP	0.44	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	12.92	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	109.39 m³·mol⁻¹	ChemAxon
Polarizability	33.55 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	172.931	31661259
DarkChem	[M-H]-	169.996	31661259
DeepCCS	[M+H]+	174.724	30932474
DeepCCS	[M-H]-	172.366	30932474
DeepCCS	[M-2H]-	205.252	30932474
DeepCCS	[M+Na]+	180.817	30932474
AllCCS	[M+H]+	172.4	32859911
AllCCS	[M+H-H2O]+	169.0	32859911
AllCCS	[M+NH4]+	175.6	32859911
AllCCS	[M+Na]+	176.6	32859911
AllCCS	[M-H]-	177.2	32859911
AllCCS	[M+Na-2H]-	177.3	32859911
AllCCS	[M+HCOO]-	177.6	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.	4.46 minutes	32390414
Predicted by Siyang on May 30, 2022	9.7594 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.67 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1125.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	188.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	128.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	165.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	81.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	277.2 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	311.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	261.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	668.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	192.5 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	536.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	182.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	242.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	296.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	285.0 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	15.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
mono-isopropyl-disopyramide	CC(C)NCCC(C(O)=N)(C1=CC=CC=C1)C1=CC=CC=N1	3198.3	Standard polar	33892256
mono-isopropyl-disopyramide	CC(C)NCCC(C(O)=N)(C1=CC=CC=C1)C1=CC=CC=N1	2407.1	Standard non polar	33892256
mono-isopropyl-disopyramide	CC(C)NCCC(C(O)=N)(C1=CC=CC=C1)C1=CC=CC=N1	2320.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
mono-isopropyl-disopyramide,1TMS,isomer #1	CC(C)NCCC(C(=N)O[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=N1	2337.4	Semi standard non polar	33892256
mono-isopropyl-disopyramide,1TMS,isomer #2	CC(C)N(CCC(C(=N)O)(C1=CC=CC=C1)C1=CC=CC=N1)[Si](C)(C)C	2506.2	Semi standard non polar	33892256
mono-isopropyl-disopyramide,1TMS,isomer #3	CC(C)NCCC(C(O)=N[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=N1	2376.8	Semi standard non polar	33892256
mono-isopropyl-disopyramide,2TMS,isomer #1	CC(C)N(CCC(C(=N)O[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=N1)[Si](C)(C)C	2487.3	Semi standard non polar	33892256
mono-isopropyl-disopyramide,2TMS,isomer #1	CC(C)N(CCC(C(=N)O[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=N1)[Si](C)(C)C	2492.5	Standard non polar	33892256
mono-isopropyl-disopyramide,2TMS,isomer #1	CC(C)N(CCC(C(=N)O[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=N1)[Si](C)(C)C	3132.4	Standard polar	33892256
mono-isopropyl-disopyramide,2TMS,isomer #2	CC(C)NCCC(C(=N[Si](C)(C)C)O[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=N1	2352.5	Semi standard non polar	33892256
mono-isopropyl-disopyramide,2TMS,isomer #2	CC(C)NCCC(C(=N[Si](C)(C)C)O[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=N1	2297.3	Standard non polar	33892256
mono-isopropyl-disopyramide,2TMS,isomer #2	CC(C)NCCC(C(=N[Si](C)(C)C)O[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=N1	2928.5	Standard polar	33892256
mono-isopropyl-disopyramide,2TMS,isomer #3	CC(C)N(CCC(C(O)=N[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=N1)[Si](C)(C)C	2487.2	Semi standard non polar	33892256
mono-isopropyl-disopyramide,2TMS,isomer #3	CC(C)N(CCC(C(O)=N[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=N1)[Si](C)(C)C	2405.5	Standard non polar	33892256
mono-isopropyl-disopyramide,2TMS,isomer #3	CC(C)N(CCC(C(O)=N[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=N1)[Si](C)(C)C	3198.1	Standard polar	33892256
mono-isopropyl-disopyramide,3TMS,isomer #1	CC(C)N(CCC(C(=N[Si](C)(C)C)O[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=N1)[Si](C)(C)C	2533.1	Semi standard non polar	33892256
mono-isopropyl-disopyramide,3TMS,isomer #1	CC(C)N(CCC(C(=N[Si](C)(C)C)O[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=N1)[Si](C)(C)C	2394.5	Standard non polar	33892256
mono-isopropyl-disopyramide,3TMS,isomer #1	CC(C)N(CCC(C(=N[Si](C)(C)C)O[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=N1)[Si](C)(C)C	2862.7	Standard polar	33892256
mono-isopropyl-disopyramide,1TBDMS,isomer #1	CC(C)NCCC(C(=N)O[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=N1	2556.1	Semi standard non polar	33892256
mono-isopropyl-disopyramide,1TBDMS,isomer #2	CC(C)N(CCC(C(=N)O)(C1=CC=CC=C1)C1=CC=CC=N1)[Si](C)(C)C(C)(C)C	2771.1	Semi standard non polar	33892256
mono-isopropyl-disopyramide,1TBDMS,isomer #3	CC(C)NCCC(C(O)=N[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=N1	2614.9	Semi standard non polar	33892256
mono-isopropyl-disopyramide,2TBDMS,isomer #1	CC(C)N(CCC(C(=N)O[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=N1)[Si](C)(C)C(C)(C)C	2950.8	Semi standard non polar	33892256
mono-isopropyl-disopyramide,2TBDMS,isomer #1	CC(C)N(CCC(C(=N)O[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=N1)[Si](C)(C)C(C)(C)C	2907.7	Standard non polar	33892256
mono-isopropyl-disopyramide,2TBDMS,isomer #1	CC(C)N(CCC(C(=N)O[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=N1)[Si](C)(C)C(C)(C)C	3243.3	Standard polar	33892256
mono-isopropyl-disopyramide,2TBDMS,isomer #2	CC(C)NCCC(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=N1	2750.3	Semi standard non polar	33892256
mono-isopropyl-disopyramide,2TBDMS,isomer #2	CC(C)NCCC(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=N1	2685.9	Standard non polar	33892256
mono-isopropyl-disopyramide,2TBDMS,isomer #2	CC(C)NCCC(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=N1	3093.0	Standard polar	33892256
mono-isopropyl-disopyramide,2TBDMS,isomer #3	CC(C)N(CCC(C(O)=N[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=N1)[Si](C)(C)C(C)(C)C	2962.6	Semi standard non polar	33892256
mono-isopropyl-disopyramide,2TBDMS,isomer #3	CC(C)N(CCC(C(O)=N[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=N1)[Si](C)(C)C(C)(C)C	2783.8	Standard non polar	33892256
mono-isopropyl-disopyramide,2TBDMS,isomer #3	CC(C)N(CCC(C(O)=N[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=N1)[Si](C)(C)C(C)(C)C	3327.7	Standard polar	33892256
mono-isopropyl-disopyramide,3TBDMS,isomer #1	CC(C)N(CCC(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=N1)[Si](C)(C)C(C)(C)C	3152.8	Semi standard non polar	33892256
mono-isopropyl-disopyramide,3TBDMS,isomer #1	CC(C)N(CCC(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=N1)[Si](C)(C)C(C)(C)C	2933.2	Standard non polar	33892256
mono-isopropyl-disopyramide,3TBDMS,isomer #1	CC(C)N(CCC(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=N1)[Si](C)(C)C(C)(C)C	3093.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - mono-isopropyl-disopyramide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00rx-8290000000-0dffd4842c9146481c97	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - mono-isopropyl-disopyramide GC-MS (1 TMS) - 70eV, Positive	splash10-0fl0-9153000000-843ba800f53011da18a5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - mono-isopropyl-disopyramide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - mono-isopropyl-disopyramide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - mono-isopropyl-disopyramide 10V, Positive-QTOF	splash10-0002-0090000000-fbe702cf7b37d99cca54	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - mono-isopropyl-disopyramide 20V, Positive-QTOF	splash10-0buc-0190000000-fc5c15603a5e7649ae60	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - mono-isopropyl-disopyramide 40V, Positive-QTOF	splash10-000f-4290000000-71ab35fab1b6baf611d3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - mono-isopropyl-disopyramide 10V, Negative-QTOF	splash10-0f6t-0090000000-0685aacbd126567472a5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - mono-isopropyl-disopyramide 20V, Negative-QTOF	splash10-0udi-1190000000-1cd4d951d25e9b632715	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - mono-isopropyl-disopyramide 40V, Negative-QTOF	splash10-07do-9740000000-c7faa024dc75af419960	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - mono-isopropyl-disopyramide 10V, Positive-QTOF	splash10-0002-0090000000-98b3505f56e2200c1901	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - mono-isopropyl-disopyramide 20V, Positive-QTOF	splash10-000i-0490000000-df48823172124d509ab1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - mono-isopropyl-disopyramide 40V, Positive-QTOF	splash10-00kg-0900000000-3b5349c966a6cf3b64f6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - mono-isopropyl-disopyramide 10V, Negative-QTOF	splash10-0002-0090000000-fa0cc794940c8ad4b4ba	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - mono-isopropyl-disopyramide 20V, Negative-QTOF	splash10-0k96-3790000000-47e9e3b7c38a80ca054d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - mono-isopropyl-disopyramide 40V, Negative-QTOF	splash10-052f-6940000000-2e2522bf82fef6ae5fdc	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

107858

PDB ID

Not Available

ChEBI ID

Not Available

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

Not Available

Showing metabocard for mono-isopropyl-disopyramide (HMDB0061024)

MOL for HMDB0061024 (mono-isopropyl-disopyramide)

3D MOL for HMDB0061024 (mono-isopropyl-disopyramide)

3D SDF for HMDB0061024 (mono-isopropyl-disopyramide)

3D-SDF for HMDB0061024 (mono-isopropyl-disopyramide)

PDB for HMDB0061024 (mono-isopropyl-disopyramide)

3D PDB for HMDB0061024 (mono-isopropyl-disopyramide)

SMILES for HMDB0061024 (mono-isopropyl-disopyramide)

INCHI for HMDB0061024 (mono-isopropyl-disopyramide)

Structure for HMDB0061024 (mono-isopropyl-disopyramide)

3D Structure for HMDB0061024 (mono-isopropyl-disopyramide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra