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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:00:37 UTC

Update Date

2021-09-14 15:46:28 UTC

HMDB ID

HMDB0013962

Secondary Accession Numbers

HMDB13962

Metabolite Identification

Common Name

Verapamil metabolite D-617

Description

Verapamil metabolite D-617 belongs to the class of organic compounds known as phenylbutylamines. Phenylbutylamines are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine. Verapamil metabolite D-617 is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Verapamil metabolite D-617.

Structure

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

HMDB0013962
     RDKit          3D
Verapamil  metabolite D-617
 47 47  0  0  0  0  0  0  0  0999 V2000
    4.7430   -0.6411   -2.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1423    0.6503   -2.6052 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708    0.9926   -1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    0.1301   -1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8513    0.6266    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613    0.0043    0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701   -1.4558    1.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945   -2.5946    1.1675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141    0.1061    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8113    0.8467   -0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295    0.8648   -1.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160    0.1552   -1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3371    0.1371   -1.7114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8229    0.7513   -2.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9298   -0.6155    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0044   -1.3251    0.5158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0470   -2.1574    1.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030   -0.6033    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6941    0.5177    2.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5894    1.9871    2.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0864   -0.2321    3.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4852   -0.8189   -1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2724   -0.7012   -3.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9719   -1.4312   -2.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8957    1.3737   -2.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2926    0.9173   -0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543    2.0442   -1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748    0.2267   -1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6945   -0.9376   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892    1.7476    0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7262    0.4792    0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0431    1.4440   -1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261    1.4866   -2.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2758   -0.0090   -3.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1290    1.3515   -3.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6942    1.4400   -2.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2739   -2.9653    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9660   -1.6619    2.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0573   -2.6793    1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361   -1.2250    1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8085    0.2955    2.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3478    2.3549    2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897    2.1940    3.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891    2.5363    2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1100    0.0754    3.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4278   -0.0460    4.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479   -1.3442    3.2306 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
  6 19  1  0
 19 20  1  0
 19 21  1  0
 18  9  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
 10 32  1  0
 11 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
M  END


  Mrv0541 09051314482D          

 21 21  0  0  0  0            999 V2000
    7.1230   -5.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -6.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0271   -1.6091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -3.0381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -2.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770   -3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -2.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -3.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6146   -2.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8376   -1.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2665   -1.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7269   -3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8376   -4.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2665   -4.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8376   -5.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6146   -0.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2665   -5.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -5.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085   -5.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2665   -6.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4 13  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013962

> <DATABASE_NAME>
hmdb

> <SMILES>
CNCCCC(C#N)(C(C)C)C1=CC(OC)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3

> <INCHI_KEY>
WLOBUUJURNEQCL-UHFFFAOYSA-N

> <FORMULA>
C17H26N2O2

> <MOLECULAR_WEIGHT>
290.4005

> <EXACT_MASS>
290.199428086

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.061140560430474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dimethoxyphenyl)-5-(methylamino)-2-(propan-2-yl)pentanenitrile

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
2.962346092666666

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.541819612039124

> <JCHEM_POLAR_SURFACE_AREA>
54.28

> <JCHEM_REFRACTIVITY>
85.0592

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dimethoxyphenyl)-2-isopropyl-5-(methylamino)pentanenitrile

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013962
     RDKit          3D
Verapamil  metabolite D-617
 47 47  0  0  0  0  0  0  0  0999 V2000
    4.7430   -0.6411   -2.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1423    0.6503   -2.6052 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708    0.9926   -1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    0.1301   -1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8513    0.6266    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613    0.0043    0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701   -1.4558    1.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945   -2.5946    1.1675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141    0.1061    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8113    0.8467   -0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295    0.8648   -1.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160    0.1552   -1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3371    0.1371   -1.7114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8229    0.7513   -2.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9298   -0.6155    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0044   -1.3251    0.5158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0470   -2.1574    1.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030   -0.6033    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6941    0.5177    2.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5894    1.9871    2.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0864   -0.2321    3.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4852   -0.8189   -1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2724   -0.7012   -3.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9719   -1.4312   -2.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8957    1.3737   -2.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2926    0.9173   -0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543    2.0442   -1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748    0.2267   -1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6945   -0.9376   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892    1.7476    0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7262    0.4792    0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0431    1.4440   -1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261    1.4866   -2.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2758   -0.0090   -3.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1290    1.3515   -3.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6942    1.4400   -2.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2739   -2.9653    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9660   -1.6619    2.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0573   -2.6793    1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361   -1.2250    1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8085    0.2955    2.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3478    2.3549    2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897    2.1940    3.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891    2.5363    2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1100    0.0754    3.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4278   -0.0460    4.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479   -1.3442    3.2306 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
  6 19  1  0
 19 20  1  0
 19 21  1  0
 18  9  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
 10 32  1  0
 11 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
M  END

HEADER    PROTEIN                                 05-SEP-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-13         0                                  
HETATM    1  O   UNK     0      13.296 -10.291   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      15.964 -11.831   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0      20.584  -3.004   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      12.884  -5.671   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      15.964  -5.671   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.964  -4.131   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.504  -5.671   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.274  -4.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.964  -7.211   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.814  -4.337   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.630  -3.361   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.297  -3.361   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.424  -5.671   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.630  -7.981   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.297  -7.981   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.630  -9.521   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.814  -1.670   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.297  -9.521   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.964 -10.291   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.963  -9.521   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.297 -12.601   0.000  0.00  0.00           C+0
CONECT    1   16   20                                                       
CONECT    2   19   21                                                       
CONECT    3   10   17                                                       
CONECT    4   13                                                            
CONECT    5    6    7    9   13                                             
CONECT    6    5   11   12                                                  
CONECT    7    5    8                                                       
CONECT    8    7   10                                                       
CONECT    9    5   14   15                                                  
CONECT   10    3    8                                                       
CONECT   11    6                                                            
CONECT   12    6                                                            
CONECT   13    4    5                                                       
CONECT   14    9   16                                                       
CONECT   15    9   18                                                       
CONECT   16    1   14   19                                                  
CONECT   17    3                                                            
CONECT   18   15   19                                                       
CONECT   19    2   16   18                                                  
CONECT   20    1                                                            
CONECT   21    2                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0013962
HETATM    1  C1  UNL     1       4.743  -0.641  -2.674  1.00  0.00           C  
HETATM    2  N1  UNL     1       4.142   0.650  -2.605  1.00  0.00           N  
HETATM    3  C2  UNL     1       3.571   0.993  -1.354  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.324   0.130  -1.029  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.851   0.627   0.280  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.661   0.004   0.913  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.970  -1.456   1.061  1.00  0.00           C  
HETATM    8  N2  UNL     1       1.195  -2.595   1.167  1.00  0.00           N  
HETATM    9  C7  UNL     1      -0.614   0.106   0.242  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.811   0.847  -0.904  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.029   0.865  -1.555  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.116   0.155  -1.110  1.00  0.00           C  
HETATM   13  O1  UNL     1      -4.337   0.137  -1.711  1.00  0.00           O  
HETATM   14  C11 UNL     1      -4.823   0.751  -2.834  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.930  -0.616   0.074  1.00  0.00           C  
HETATM   16  O2  UNL     1      -4.004  -1.325   0.516  1.00  0.00           O  
HETATM   17  C13 UNL     1      -4.047  -2.157   1.652  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.703  -0.603   0.688  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.694   0.518   2.348  1.00  0.00           C  
HETATM   20  C16 UNL     1       0.589   1.987   2.492  1.00  0.00           C  
HETATM   21  C17 UNL     1      -0.086  -0.232   3.337  1.00  0.00           C  
HETATM   22  H1  UNL     1       5.485  -0.819  -1.882  1.00  0.00           H  
HETATM   23  H2  UNL     1       5.272  -0.701  -3.670  1.00  0.00           H  
HETATM   24  H3  UNL     1       3.972  -1.431  -2.709  1.00  0.00           H  
HETATM   25  H4  UNL     1       4.896   1.374  -2.827  1.00  0.00           H  
HETATM   26  H5  UNL     1       4.293   0.917  -0.490  1.00  0.00           H  
HETATM   27  H6  UNL     1       3.254   2.044  -1.351  1.00  0.00           H  
HETATM   28  H7  UNL     1       1.675   0.227  -1.897  1.00  0.00           H  
HETATM   29  H8  UNL     1       2.694  -0.938  -0.967  1.00  0.00           H  
HETATM   30  H9  UNL     1       1.789   1.748   0.227  1.00  0.00           H  
HETATM   31  H10 UNL     1       2.726   0.479   1.000  1.00  0.00           H  
HETATM   32  H11 UNL     1      -0.043   1.444  -1.310  1.00  0.00           H  
HETATM   33  H12 UNL     1      -2.126   1.487  -2.466  1.00  0.00           H  
HETATM   34  H13 UNL     1      -5.276  -0.009  -3.555  1.00  0.00           H  
HETATM   35  H14 UNL     1      -4.129   1.351  -3.439  1.00  0.00           H  
HETATM   36  H15 UNL     1      -5.694   1.440  -2.591  1.00  0.00           H  
HETATM   37  H16 UNL     1      -3.274  -2.965   1.588  1.00  0.00           H  
HETATM   38  H17 UNL     1      -3.966  -1.662   2.621  1.00  0.00           H  
HETATM   39  H18 UNL     1      -5.057  -2.679   1.650  1.00  0.00           H  
HETATM   40  H19 UNL     1      -1.636  -1.225   1.607  1.00  0.00           H  
HETATM   41  H20 UNL     1       1.808   0.295   2.629  1.00  0.00           H  
HETATM   42  H21 UNL     1      -0.348   2.355   2.011  1.00  0.00           H  
HETATM   43  H22 UNL     1       0.590   2.194   3.607  1.00  0.00           H  
HETATM   44  H23 UNL     1       1.489   2.536   2.128  1.00  0.00           H  
HETATM   45  H24 UNL     1      -1.110   0.075   3.516  1.00  0.00           H  
HETATM   46  H25 UNL     1       0.428  -0.046   4.345  1.00  0.00           H  
HETATM   47  H26 UNL     1       0.048  -1.344   3.231  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7    9   19
CONECT    7    8    8    8
CONECT    9   10   10   18
CONECT   10   11   32
CONECT   11   12   12   33
CONECT   12   13   15
CONECT   13   14
CONECT   14   34   35   36
CONECT   15   16   18   18
CONECT   16   17
CONECT   17   37   38   39
CONECT   18   40
CONECT   19   20   21   41
CONECT   20   42   43   44
CONECT   21   45   46   47
END

HMDB0013962
     RDKit          3D
Verapamil  metabolite D-617
 47 47  0  0  0  0  0  0  0  0999 V2000
    4.7430   -0.6411   -2.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1423    0.6503   -2.6052 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708    0.9926   -1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    0.1301   -1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8513    0.6266    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613    0.0043    0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701   -1.4558    1.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945   -2.5946    1.1675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141    0.1061    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8113    0.8467   -0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295    0.8648   -1.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160    0.1552   -1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3371    0.1371   -1.7114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8229    0.7513   -2.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9298   -0.6155    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0044   -1.3251    0.5158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0470   -2.1574    1.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030   -0.6033    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6941    0.5177    2.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5894    1.9871    2.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0864   -0.2321    3.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4852   -0.8189   -1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2724   -0.7012   -3.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9719   -1.4312   -2.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8957    1.3737   -2.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2926    0.9173   -0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543    2.0442   -1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748    0.2267   -1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6945   -0.9376   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892    1.7476    0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7262    0.4792    0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0431    1.4440   -1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261    1.4866   -2.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2758   -0.0090   -3.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1290    1.3515   -3.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6942    1.4400   -2.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2739   -2.9653    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9660   -1.6619    2.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0573   -2.6793    1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361   -1.2250    1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8085    0.2955    2.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3478    2.3549    2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897    2.1940    3.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891    2.5363    2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1100    0.0754    3.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4278   -0.0460    4.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479   -1.3442    3.2306 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
  6 19  1  0
 19 20  1  0
 19 21  1  0
 18  9  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
 10 32  1  0
 11 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(3,4-Dimethoxyphenyl)-5-amino-2-isopropylvaleronitrile	ChEBI
3,4-Dimethoxy-alpha-(3-(methylamino)propyl)-alpha-(1-methylethyl)benzeneacetonitrile	ChEBI
3-(3,4-Dimethoxyphenyl)-2-methyl-6-methylaminohexane-3-carbonitrile	ChEBI
3,4-Dimethoxy-a-(3-(methylamino)propyl)-a-(1-methylethyl)benzeneacetonitrile	Generator
3,4-Dimethoxy-α-(3-(methylamino)propyl)-α-(1-methylethyl)benzeneacetonitrile	Generator
1-Isopropyl-1-N-methylpropylamino-(3,4-dimethoxyphenyl)acetonitrile	HMDB
2-(3,4-Dimethoxyphenyl)-5-amino-2-isopropylvaleronitrile hydrochloride	HMDB

Chemical Formula

C₁₇H₂₆N₂O₂

Average Molecular Weight

290.4005

Monoisotopic Molecular Weight

290.199428086

IUPAC Name

2-(3,4-dimethoxyphenyl)-5-(methylamino)-2-(propan-2-yl)pentanenitrile

Traditional Name

2-(3,4-dimethoxyphenyl)-2-isopropyl-5-(methylamino)pentanenitrile

CAS Registry Number

Not Available

SMILES

CNCCCC(C#N)(C(C)C)C1=CC(OC)=C(OC)C=C1

InChI Identifier

InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3

InChI Key

WLOBUUJURNEQCL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylbutylamines. Phenylbutylamines are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylbutylamines

Direct Parent

Phenylbutylamines

Alternative Parents

Substituents

Phenylbutylamine
Dimethoxybenzene
O-dimethoxybenzene
Phenylpropane
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Aralkylamine
Nitrile
Carbonitrile
Ether
Secondary aliphatic amine
Secondary amine
Organopnictogen compound
Organic nitrogen compound
Amine
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

secondary amino compound (CHEBI:83528 )
nitrile (CHEBI:83528 )
dimethoxybenzene (CHEBI:83528 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Organ

Liver (HMDB: HMDB0013962)
Kidney (HMDB: HMDB0013962)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Extracellular (HMDB: HMDB0013962)

Source

Endogenous

Endogenous (HMDB: HMDB0013962)

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	0.026 g/L	ALOGPS
logP	3.18	ALOGPS
logP	2.96	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	10.54	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.28 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	85.06 m³·mol⁻¹	ChemAxon
Polarizability	34.06 Å³	ChemAxon
Number of Rings	1	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]+	170.761	31661259
DarkChem	[M-H]-	170.789	31661259
DeepCCS	[M+H]+	180.721	30932474
DeepCCS	[M-H]-	178.363	30932474
DeepCCS	[M-2H]-	211.249	30932474
DeepCCS	[M+Na]+	186.814	30932474
AllCCS	[M+H]+	171.5	32859911
AllCCS	[M+H-H2O]+	168.3	32859911
AllCCS	[M+NH4]+	174.5	32859911
AllCCS	[M+Na]+	175.4	32859911
AllCCS	[M-H]-	176.1	32859911
AllCCS	[M+Na-2H]-	176.8	32859911
AllCCS	[M+HCOO]-	177.7	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.	4.39 minutes	32390414
Predicted by Siyang on May 30, 2022	11.4182 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.83 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	42.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1599.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	214.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	171.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	170.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	98.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	422.2 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	396.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	322.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	944.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	413.5 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	1124.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	249.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	323.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	361.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	288.3 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	8.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Verapamil metabolite D-617	CNCCCC(C#N)(C(C)C)C1=CC(OC)=C(OC)C=C1	2674.7	Standard polar	33892256
Verapamil metabolite D-617	CNCCCC(C#N)(C(C)C)C1=CC(OC)=C(OC)C=C1	2188.8	Standard non polar	33892256
Verapamil metabolite D-617	CNCCCC(C#N)(C(C)C)C1=CC(OC)=C(OC)C=C1	2144.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Verapamil metabolite D-617,1TMS,isomer #1	COC1=CC=C(C(C#N)(CCCN(C)[Si](C)(C)C)C(C)C)C=C1OC	2253.4	Semi standard non polar	33892256
Verapamil metabolite D-617,1TMS,isomer #1	COC1=CC=C(C(C#N)(CCCN(C)[Si](C)(C)C)C(C)C)C=C1OC	2485.3	Standard non polar	33892256
Verapamil metabolite D-617,1TMS,isomer #1	COC1=CC=C(C(C#N)(CCCN(C)[Si](C)(C)C)C(C)C)C=C1OC	2977.8	Standard polar	33892256
Verapamil metabolite D-617,1TBDMS,isomer #1	COC1=CC=C(C(C#N)(CCCN(C)[Si](C)(C)C(C)(C)C)C(C)C)C=C1OC	2479.0	Semi standard non polar	33892256
Verapamil metabolite D-617,1TBDMS,isomer #1	COC1=CC=C(C(C#N)(CCCN(C)[Si](C)(C)C(C)(C)C)C(C)C)C=C1OC	2688.2	Standard non polar	33892256
Verapamil metabolite D-617,1TBDMS,isomer #1	COC1=CC=C(C(C#N)(CCCN(C)[Si](C)(C)C(C)(C)C)C(C)C)C=C1OC	3061.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Verapamil metabolite D-617 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9260000000-fb2a8a58d074c62ca015	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Verapamil metabolite D-617 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 - Verapamil metabolite D-617 LC-ESI-QTOF , positive-QTOF	splash10-0006-0090000000-9e47d8c16d34365daa4f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Verapamil metabolite D-617 LC-ESI-QTOF , positive-QTOF	splash10-0006-0190000000-0d042fbd532e098eda08	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Verapamil metabolite D-617 LC-ESI-QTOF , positive-QTOF	splash10-0v00-0950000000-58fff8b2f60d4f9f3360	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Verapamil metabolite D-617 LC-ESI-QTOF , positive-QTOF	splash10-0udi-0910000000-5743fe577b05c091365c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Verapamil metabolite D-617 LC-ESI-QTOF , positive-QTOF	splash10-0udi-0900000000-991717d07573881d2407	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Verapamil metabolite D-617 LC-ESI-ITFT , positive-QTOF	splash10-01ot-0090000000-2897763a114ddb39d24a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Verapamil metabolite D-617 LC-ESI-ITFT , positive-QTOF	splash10-0006-0090000000-0838f19b1501a753f666	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Verapamil metabolite D-617 LC-ESI-ITFT , positive-QTOF	splash10-0006-0090000000-978c3997fb64a74bd876	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Verapamil metabolite D-617 LC-ESI-ITFT , positive-QTOF	splash10-0j6v-0790000000-78a3aed7c008b2d701fd	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Verapamil metabolite D-617 LC-ESI-ITFT , positive-QTOF	splash10-0uxr-0920000000-43775fc36f2ea5b4b135	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Verapamil metabolite D-617 LC-ESI-ITFT , positive-QTOF	splash10-0udi-1910000000-fa97a76832c799472534	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Verapamil metabolite D-617 LC-ESI-ITFT , positive-QTOF	splash10-0uds-1900000000-6fe3e4cdef10f5f4f05c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Verapamil metabolite D-617 LC-ESI-ITFT , positive-QTOF	splash10-0006-0090000000-19358fa40738da4edaaa	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Verapamil metabolite D-617 LC-ESI-ITFT , positive-QTOF	splash10-0006-0090000000-aa23edcedb7045a6d250	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Verapamil metabolite D-617 LC-ESI-ITFT , positive-QTOF	splash10-0hi7-1790000000-b87e5fc9961f557043ba	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Verapamil metabolite D-617 LC-ESI-ITFT , positive-QTOF	splash10-0udi-1920000000-80cf25e099ff99ccc5e7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Verapamil metabolite D-617 LC-ESI-ITFT , positive-QTOF	splash10-0udi-1910000000-f76de07b3c19c41b7677	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Verapamil metabolite D-617 LC-ESI-ITFT , positive-QTOF	splash10-0uka-1900000000-b6b11ba7885764a4d6a4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Verapamil metabolite D-617 LC-ESI-ITFT , positive-QTOF	splash10-01ot-0090000000-a11aad23192e8843f90c	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verapamil metabolite D-617 10V, Positive-QTOF	splash10-01ox-0090000000-fa208b0667479c76ba15	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verapamil metabolite D-617 20V, Positive-QTOF	splash10-0234-0090000000-52ba91de3da3169dfa09	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verapamil metabolite D-617 40V, Positive-QTOF	splash10-00r6-2390000000-077c99b1be8d735ab99a	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verapamil metabolite D-617 10V, Negative-QTOF	splash10-000i-0090000000-5e3a6430e68a8b0b7317	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verapamil metabolite D-617 20V, Negative-QTOF	splash10-000i-0090000000-cc16417b47098f420366	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verapamil metabolite D-617 40V, Negative-QTOF	splash10-0k96-1190000000-d1a1b249aedbb1ba9be7	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

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	Taking drug identified by DrugBank entry	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry	21059682	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

84112

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

93168

PDB ID

Not Available

ChEBI ID

83528

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 Verapamil metabolite D-617 (HMDB0013962)

MOL for HMDB0013962 (Verapamil metabolite D-617)

3D MOL for HMDB0013962 (Verapamil metabolite D-617)

3D SDF for HMDB0013962 (Verapamil metabolite D-617)

3D-SDF for HMDB0013962 (Verapamil metabolite D-617)

PDB for HMDB0013962 (Verapamil metabolite D-617)

3D PDB for HMDB0013962 (Verapamil metabolite D-617)

SMILES for HMDB0013962 (Verapamil metabolite D-617)

INCHI for HMDB0013962 (Verapamil metabolite D-617)

Structure for HMDB0013962 (Verapamil metabolite D-617)

3D Structure for HMDB0013962 (Verapamil metabolite D-617)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra