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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:23:37 UTC

Update Date

2021-09-26 23:02:54 UTC

HMDB ID

HMDB0251090

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dexniguldipine

Description

NIGULDIPINE, also known as dexniguldipine or DNIG, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review a significant number of articles have been published on NIGULDIPINE. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dexniguldipine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dexniguldipine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1572010231513022D          

 45 49  0  0  0  0            999 V2000
    0.7103    0.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0071    0.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322   -1.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967   -1.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207   -3.5232    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6989   -2.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8530    1.4494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1540    0.2233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093   -2.6983    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8530   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426    0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748    0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5863    1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8530   -1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967    0.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5863    1.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5863    0.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8644    1.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1311   -1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634   -1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1311   -2.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1540    1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8644   -0.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0071    1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3081    2.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967   -0.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759    2.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207    1.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634   -2.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8415   -2.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7289    0.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3081    3.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0071   -0.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8874    3.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332    0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7289   -0.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5977    3.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7289   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 37  1  0  0  0  0
  2 20  1  0  0  0  0
  2 45  1  0  0  0  0
  3 17  2  0  0  0  0
  4 20  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 36  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 18 28  2  0  0  0  0
 18 30  1  0  0  0  0
 19 29  2  0  0  0  0
 19 31  1  0  0  0  0
 21 27  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  2  0  0  0  0
 24 34  1  0  0  0  0
 25 35  1  0  0  0  0
 28 38  1  0  0  0  0
 29 39  1  0  0  0  0
 30 40  2  0  0  0  0
 31 41  2  0  0  0  0
 34 35  2  0  0  0  0
 36 42  1  0  0  0  0
 37 42  1  0  0  0  0
 38 43  2  0  0  0  0
 39 44  2  0  0  0  0
 40 43  1  0  0  0  0
 41 44  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END

HMDB0251090
     RDKit          3D
Dexniguldipine
 84 88  0  0  0  0  0  0  0  0999 V2000
   -8.3993   -1.4696   -2.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1772   -1.2086   -1.3540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8464   -1.7854   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6792   -2.5561    0.3653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5601   -1.4907    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3191   -2.0673    1.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2541   -3.0172    2.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0750   -1.7768    2.3182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1186   -0.8992    1.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558   -0.6601    2.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3982   -0.3277    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3891    0.5707    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6234    1.1241   -1.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1849    0.8661    0.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370    1.7480    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.9245    0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897    0.7009    1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886    0.0429   -0.0174 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446   -1.1145    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3979   -0.7944    0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060   -0.0736   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4969    0.3977    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393   -0.1601    1.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2306    0.2708    2.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9207    1.2920    1.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4161    1.8633    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2065    1.4117   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4788   -0.8905   -1.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7266   -0.3449   -2.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9857   -1.1304   -3.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0014   -2.5000   -3.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7551   -3.0632   -2.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4944   -2.2630   -1.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4141    1.1967   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276    0.8955   -0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6417   -0.5597   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3954    0.7219   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8790    1.4794    0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5683    2.6518    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7891    3.0932   -0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3238    2.3673   -1.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5657    2.8441   -3.2236 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.1897    3.9042   -3.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1298    2.1686   -4.3300 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.6398    1.2016   -1.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2399   -1.7499   -3.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0247   -0.5461   -1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9911   -2.2626   -1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1829   -2.4491    2.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8099   -3.3011    3.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4415   -3.8805    1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685   -2.2425    3.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8906   -1.2604    3.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917   -1.0583    1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7001    0.3709    2.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    1.3368   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6723    2.7521   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5764    2.7636    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6488    2.3088    1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -0.0251    1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890    0.9826    1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1644   -1.7992   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4630   -1.6197    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477   -1.7095    1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3070   -0.1005    1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5366   -0.9547    2.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6416   -0.1766    3.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8519    1.6345    2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9758    2.6761    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9069    1.9335   -0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7220    0.7139   -2.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1835   -0.6973   -4.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2069   -3.1099   -4.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7703   -4.1451   -2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3185   -2.8168   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433    1.7549    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9058    1.8378   -1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284    0.3415   -1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5145    1.8347   -1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3668   -0.9483   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6993    1.1238    1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9430    3.2386    1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3326    4.0172   -1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2838    0.6483   -2.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 21 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 21 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 41 45  2  0
 36  5  1  0
 45 37  1  0
 35 18  1  0
 27 22  1  0
 33 28  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  7 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
 10 53  1  0
 10 54  1  0
 10 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 23 66  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  0
 29 71  1  0
 30 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  0
 34 76  1  0
 34 77  1  0
 35 78  1  0
 35 79  1  0
 36 80  1  0
 38 81  1  0
 39 82  1  0
 40 83  1  0
 45 84  1  0
M  CHG  2  42   1  44  -1
M  END


  Mrv1572010231513022D          

 45 49  0  0  0  0            999 V2000
    0.7103    0.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0071    0.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322   -1.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967   -1.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207   -3.5232    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6989   -2.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8530    1.4494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1540    0.2233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093   -2.6983    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8530   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426    0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748    0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5863    1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8530   -1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967    0.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5863    1.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5863    0.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8644    1.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1311   -1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634   -1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1311   -2.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1540    1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8644   -0.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0071    1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3081    2.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967   -0.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759    2.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207    1.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634   -2.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8415   -2.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7289    0.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3081    3.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0071   -0.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8874    3.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332    0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7289   -0.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5977    3.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7289   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 37  1  0  0  0  0
  2 20  1  0  0  0  0
  2 45  1  0  0  0  0
  3 17  2  0  0  0  0
  4 20  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 36  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 18 28  2  0  0  0  0
 18 30  1  0  0  0  0
 19 29  2  0  0  0  0
 19 31  1  0  0  0  0
 21 27  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  2  0  0  0  0
 24 34  1  0  0  0  0
 25 35  1  0  0  0  0
 28 38  1  0  0  0  0
 29 39  1  0  0  0  0
 30 40  2  0  0  0  0
 31 41  2  0  0  0  0
 34 35  2  0  0  0  0
 36 42  1  0  0  0  0
 37 42  1  0  0  0  0
 38 43  2  0  0  0  0
 39 44  2  0  0  0  0
 40 43  1  0  0  0  0
 41 44  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <DATABASE_ID>
HMDB0251090

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OCCCN1CCC(CC1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,37H,11,18-23H2,1-3H3

> <INCHI_KEY>
SVJMLYUFVDMUHP-UHFFFAOYSA-N

> <FORMULA>
C36H39N3O6

> <MOLECULAR_WEIGHT>
609.723

> <EXACT_MASS>
609.283885988

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
66.15849607057875

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[3-(4,4-diphenylpiperidin-1-yl)propyl] 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <ALOGPS_LOGP>
6.27

> <JCHEM_LOGP>
5.599138836333333

> <ALOGPS_LOGS>
-6.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.46884207546011

> <JCHEM_PKA_STRONGEST_BASIC>
9.588347299908476

> <JCHEM_POLAR_SURFACE_AREA>
111.00999999999999

> <JCHEM_REFRACTIVITY>
185.8950999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
niguldipine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251090
     RDKit          3D
Dexniguldipine
 84 88  0  0  0  0  0  0  0  0999 V2000
   -8.3993   -1.4696   -2.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1772   -1.2086   -1.3540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8464   -1.7854   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6792   -2.5561    0.3653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5601   -1.4907    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3191   -2.0673    1.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2541   -3.0172    2.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0750   -1.7768    2.3182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1186   -0.8992    1.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558   -0.6601    2.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3982   -0.3277    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3891    0.5707    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6234    1.1241   -1.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1849    0.8661    0.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370    1.7480    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.9245    0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897    0.7009    1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886    0.0429   -0.0174 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446   -1.1145    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3979   -0.7944    0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060   -0.0736   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4969    0.3977    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393   -0.1601    1.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2306    0.2708    2.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9207    1.2920    1.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4161    1.8633    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2065    1.4117   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4788   -0.8905   -1.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7266   -0.3449   -2.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9857   -1.1304   -3.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0014   -2.5000   -3.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7551   -3.0632   -2.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4944   -2.2630   -1.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4141    1.1967   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276    0.8955   -0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6417   -0.5597   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3954    0.7219   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8790    1.4794    0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5683    2.6518    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7891    3.0932   -0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3238    2.3673   -1.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5657    2.8441   -3.2236 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.1897    3.9042   -3.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1298    2.1686   -4.3300 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.6398    1.2016   -1.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2399   -1.7499   -3.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0247   -0.5461   -1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9911   -2.2626   -1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1829   -2.4491    2.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8099   -3.3011    3.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4415   -3.8805    1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685   -2.2425    3.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8906   -1.2604    3.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917   -1.0583    1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7001    0.3709    2.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    1.3368   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6723    2.7521   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5764    2.7636    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6488    2.3088    1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -0.0251    1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890    0.9826    1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1644   -1.7992   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4630   -1.6197    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477   -1.7095    1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3070   -0.1005    1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5366   -0.9547    2.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6416   -0.1766    3.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8519    1.6345    2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9758    2.6761    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9069    1.9335   -0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7220    0.7139   -2.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1835   -0.6973   -4.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2069   -3.1099   -4.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7703   -4.1451   -2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3185   -2.8168   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433    1.7549    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9058    1.8378   -1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284    0.3415   -1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5145    1.8347   -1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3668   -0.9483   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6993    1.1238    1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9430    3.2386    1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3326    4.0172   -1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2838    0.6483   -2.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 21 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 21 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 41 45  2  0
 36  5  1  0
 45 37  1  0
 35 18  1  0
 27 22  1  0
 33 28  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  7 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
 10 53  1  0
 10 54  1  0
 10 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 23 66  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  0
 29 71  1  0
 30 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  0
 34 76  1  0
 34 77  1  0
 35 78  1  0
 35 79  1  0
 36 80  1  0
 38 81  1  0
 39 82  1  0
 40 83  1  0
 45 84  1  0
M  CHG  2  42   1  44  -1
M  END

HEADER    PROTEIN                                 23-OCT-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-OCT-15         0                                  
HETATM    1  O   UNK     0       1.326   0.396   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       9.346   0.396   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       2.673  -1.936   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.020  -1.936   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       2.652  -6.577   0.000  0.00  0.00           O-1
HETATM    6  O   UNK     0       1.305  -4.246   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       5.326   2.706   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      -4.021   0.417   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       2.631  -5.037   0.000  0.00  0.00           N+1
HETATM   10  C   UNK     0       5.326  -0.374   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.999   0.396   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.673   0.396   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.694   1.957   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.326  -1.936   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.999   1.936   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.673   1.936   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.652  -0.374   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.020   1.187   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.694   3.497   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.020  -0.374   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.694   0.417   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.347   2.727   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.978  -2.706   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.652  -2.706   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.978  -4.246   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.021   1.957   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.347  -0.353   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.346   1.957   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.042   4.267   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.020  -0.353   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.368   4.267   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.652   2.727   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.020   2.706   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.652  -4.267   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.304  -5.037   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.695  -0.374   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.021  -0.374   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.694   1.187   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.042   5.807   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.346  -1.144   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.390   5.807   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.369   0.396   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.694  -0.353   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.716   6.577   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.694  -0.374   0.000  0.00  0.00           C+0
CONECT    1   17   37                                                       
CONECT    2   20   45                                                       
CONECT    3   17                                                            
CONECT    4   20                                                            
CONECT    5    9                                                            
CONECT    6    9                                                            
CONECT    7   15   16                                                       
CONECT    8   26   27   36                                                  
CONECT    9    5    6   25                                                  
CONECT   10   11   12   14                                                  
CONECT   11   10   15   17                                                  
CONECT   12   10   16   20                                                  
CONECT   13   18   19   21   22                                             
CONECT   14   10   23   24                                                  
CONECT   15    7   11   32                                                  
CONECT   16    7   12   33                                                  
CONECT   17    1    3   11                                                  
CONECT   18   13   28   30                                                  
CONECT   19   13   29   31                                                  
CONECT   20    2    4   12                                                  
CONECT   21   13   27                                                       
CONECT   22   13   26                                                       
CONECT   23   14   25                                                       
CONECT   24   14   34                                                       
CONECT   25    9   23   35                                                  
CONECT   26    8   22                                                       
CONECT   27    8   21                                                       
CONECT   28   18   38                                                       
CONECT   29   19   39                                                       
CONECT   30   18   40                                                       
CONECT   31   19   41                                                       
CONECT   32   15                                                            
CONECT   33   16                                                            
CONECT   34   24   35                                                       
CONECT   35   25   34                                                       
CONECT   36    8   42                                                       
CONECT   37    1   42                                                       
CONECT   38   28   43                                                       
CONECT   39   29   44                                                       
CONECT   40   30   43                                                       
CONECT   41   31   44                                                       
CONECT   42   36   37                                                       
CONECT   43   38   40                                                       
CONECT   44   39   41                                                       
CONECT   45    2                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0255602
HETATM    1  C1  UNL     1       6.932  -3.104  -2.806  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.293  -2.821  -1.574  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.398  -1.822  -1.378  1.00  0.00           C  
HETATM    4  O2  UNL     1       5.110  -1.090  -2.359  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.724  -1.519  -0.090  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.985  -2.250   0.971  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.972  -3.391   0.857  1.00  0.00           C  
HETATM    8  N1  UNL     1       4.361  -2.001   2.235  1.00  0.00           N  
HETATM    9  C6  UNL     1       3.433  -0.935   2.345  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.757  -0.644   3.662  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.162  -0.198   1.303  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.192   0.919   1.413  1.00  0.00           C  
HETATM   13  O3  UNL     1       1.952   1.607   0.394  1.00  0.00           O  
HETATM   14  O4  UNL     1       1.532   1.257   2.557  1.00  0.00           O  
HETATM   15  C10 UNL     1       0.607   2.320   2.665  1.00  0.00           C  
HETATM   16  C11 UNL     1      -0.572   2.135   1.730  1.00  0.00           C  
HETATM   17  C12 UNL     1      -1.318   0.874   2.016  1.00  0.00           C  
HETATM   18  N2  UNL     1      -2.440   0.660   1.161  1.00  0.00           N  
HETATM   19  C13 UNL     1      -2.067   0.377  -0.195  1.00  0.00           C  
HETATM   20  C14 UNL     1      -3.284   0.401  -1.116  1.00  0.00           C  
HETATM   21  C15 UNL     1      -4.429  -0.191  -0.394  1.00  0.00           C  
HETATM   22  C16 UNL     1      -5.188  -1.009  -1.384  1.00  0.00           C  
HETATM   23  C17 UNL     1      -5.346  -2.365  -1.316  1.00  0.00           C  
HETATM   24  C18 UNL     1      -6.077  -3.046  -2.292  1.00  0.00           C  
HETATM   25  C19 UNL     1      -6.645  -2.369  -3.330  1.00  0.00           C  
HETATM   26  C20 UNL     1      -6.498  -1.012  -3.417  1.00  0.00           C  
HETATM   27  C21 UNL     1      -5.766  -0.334  -2.438  1.00  0.00           C  
HETATM   28  C22 UNL     1      -5.380   0.692   0.253  1.00  0.00           C  
HETATM   29  C23 UNL     1      -6.473   0.062   0.870  1.00  0.00           C  
HETATM   30  C24 UNL     1      -7.425   0.825   1.512  1.00  0.00           C  
HETATM   31  C25 UNL     1      -7.283   2.195   1.535  1.00  0.00           C  
HETATM   32  C26 UNL     1      -6.197   2.821   0.923  1.00  0.00           C  
HETATM   33  C27 UNL     1      -5.247   2.052   0.281  1.00  0.00           C  
HETATM   34  C28 UNL     1      -3.914  -1.159   0.672  1.00  0.00           C  
HETATM   35  C29 UNL     1      -3.317  -0.304   1.753  1.00  0.00           C  
HETATM   36  C30 UNL     1       3.769  -0.401  -0.015  1.00  0.00           C  
HETATM   37  C31 UNL     1       4.556   0.823  -0.426  1.00  0.00           C  
HETATM   38  C32 UNL     1       5.628   1.202   0.350  1.00  0.00           C  
HETATM   39  C33 UNL     1       6.348   2.320  -0.024  1.00  0.00           C  
HETATM   40  C34 UNL     1       5.952   3.005  -1.165  1.00  0.00           C  
HETATM   41  C35 UNL     1       4.879   2.619  -1.934  1.00  0.00           C  
HETATM   42  N3  UNL     1       4.544   3.373  -3.080  1.00  0.00           N1+
HETATM   43  O5  UNL     1       5.203   4.377  -3.402  1.00  0.00           O  
HETATM   44  O6  UNL     1       3.477   3.024  -3.880  1.00  0.00           O1-
HETATM   45  C36 UNL     1       4.167   1.495  -1.546  1.00  0.00           C  
HETATM   46  H1  UNL     1       7.689  -3.906  -2.596  1.00  0.00           H  
HETATM   47  H2  UNL     1       7.366  -2.220  -3.288  1.00  0.00           H  
HETATM   48  H3  UNL     1       6.216  -3.592  -3.529  1.00  0.00           H  
HETATM   49  H4  UNL     1       6.953  -2.987   0.615  1.00  0.00           H  
HETATM   50  H5  UNL     1       5.541  -4.116   0.164  1.00  0.00           H  
HETATM   51  H6  UNL     1       6.091  -3.837   1.894  1.00  0.00           H  
HETATM   52  H7  UNL     1       4.587  -2.603   3.075  1.00  0.00           H  
HETATM   53  H8  UNL     1       3.079  -1.448   4.390  1.00  0.00           H  
HETATM   54  H9  UNL     1       1.679  -0.841   3.506  1.00  0.00           H  
HETATM   55  H10 UNL     1       3.010   0.333   4.065  1.00  0.00           H  
HETATM   56  H11 UNL     1       1.038   3.307   2.499  1.00  0.00           H  
HETATM   57  H12 UNL     1       0.205   2.293   3.700  1.00  0.00           H  
HETATM   58  H13 UNL     1      -1.275   2.986   1.976  1.00  0.00           H  
HETATM   59  H14 UNL     1      -0.308   2.260   0.684  1.00  0.00           H  
HETATM   60  H15 UNL     1      -1.678   0.873   3.085  1.00  0.00           H  
HETATM   61  H16 UNL     1      -0.635  -0.012   1.965  1.00  0.00           H  
HETATM   62  H17 UNL     1      -1.518  -0.589  -0.295  1.00  0.00           H  
HETATM   63  H18 UNL     1      -1.389   1.161  -0.567  1.00  0.00           H  
HETATM   64  H19 UNL     1      -2.971  -0.260  -1.985  1.00  0.00           H  
HETATM   65  H20 UNL     1      -3.377   1.390  -1.531  1.00  0.00           H  
HETATM   66  H21 UNL     1      -4.906  -2.900  -0.512  1.00  0.00           H  
HETATM   67  H22 UNL     1      -6.205  -4.116  -2.244  1.00  0.00           H  
HETATM   68  H23 UNL     1      -7.222  -2.845  -4.115  1.00  0.00           H  
HETATM   69  H24 UNL     1      -6.939  -0.447  -4.231  1.00  0.00           H  
HETATM   70  H25 UNL     1      -5.683   0.740  -2.558  1.00  0.00           H  
HETATM   71  H26 UNL     1      -6.610  -1.007   0.866  1.00  0.00           H  
HETATM   72  H27 UNL     1      -8.286   0.341   1.998  1.00  0.00           H  
HETATM   73  H28 UNL     1      -8.009   2.802   2.027  1.00  0.00           H  
HETATM   74  H29 UNL     1      -6.060   3.883   0.924  1.00  0.00           H  
HETATM   75  H30 UNL     1      -4.392   2.487  -0.203  1.00  0.00           H  
HETATM   76  H31 UNL     1      -3.219  -1.845   0.189  1.00  0.00           H  
HETATM   77  H32 UNL     1      -4.735  -1.741   1.141  1.00  0.00           H  
HETATM   78  H33 UNL     1      -4.168   0.200   2.279  1.00  0.00           H  
HETATM   79  H34 UNL     1      -2.773  -1.000   2.453  1.00  0.00           H  
HETATM   80  H35 UNL     1       2.927  -0.539  -0.763  1.00  0.00           H  
HETATM   81  H36 UNL     1       5.856   0.604   1.217  1.00  0.00           H  
HETATM   82  H37 UNL     1       7.179   2.605   0.585  1.00  0.00           H  
HETATM   83  H38 UNL     1       6.545   3.891  -1.438  1.00  0.00           H  
HETATM   84  H39 UNL     1       3.330   1.221  -2.172  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   36
CONECT    6    7    8
CONECT    7   49   50   51
CONECT    8    9   52
CONECT    9   10   11   11
CONECT   10   53   54   55
CONECT   11   12   36
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   56   57
CONECT   16   17   58   59
CONECT   17   18   60   61
CONECT   18   19   35
CONECT   19   20   62   63
CONECT   20   21   64   65
CONECT   21   22   28   34
CONECT   22   23   23   27
CONECT   23   24   66
CONECT   24   25   25   67
CONECT   25   26   68
CONECT   26   27   27   69
CONECT   27   70
CONECT   28   29   29   33
CONECT   29   30   71
CONECT   30   31   31   72
CONECT   31   32   73
CONECT   32   33   33   74
CONECT   33   75
CONECT   34   35   76   77
CONECT   35   78   79
CONECT   36   37   80
CONECT   37   38   38   45
CONECT   38   39   81
CONECT   39   40   40   82
CONECT   40   41   83
CONECT   41   42   45   45
CONECT   42   43   43   44
CONECT   45   84
END

HMDB0251090
     RDKit          3D
Dexniguldipine
 84 88  0  0  0  0  0  0  0  0999 V2000
   -8.3993   -1.4696   -2.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1772   -1.2086   -1.3540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8464   -1.7854   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6792   -2.5561    0.3653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5601   -1.4907    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3191   -2.0673    1.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2541   -3.0172    2.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0750   -1.7768    2.3182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1186   -0.8992    1.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558   -0.6601    2.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3982   -0.3277    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3891    0.5707    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6234    1.1241   -1.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1849    0.8661    0.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370    1.7480    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.9245    0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897    0.7009    1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886    0.0429   -0.0174 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446   -1.1145    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3979   -0.7944    0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060   -0.0736   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4969    0.3977    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393   -0.1601    1.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2306    0.2708    2.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9207    1.2920    1.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4161    1.8633    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2065    1.4117   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4788   -0.8905   -1.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7266   -0.3449   -2.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9857   -1.1304   -3.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0014   -2.5000   -3.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7551   -3.0632   -2.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4944   -2.2630   -1.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4141    1.1967   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276    0.8955   -0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6417   -0.5597   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3954    0.7219   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8790    1.4794    0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5683    2.6518    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7891    3.0932   -0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3238    2.3673   -1.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5657    2.8441   -3.2236 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.1897    3.9042   -3.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1298    2.1686   -4.3300 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.6398    1.2016   -1.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2399   -1.7499   -3.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0247   -0.5461   -1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9911   -2.2626   -1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1829   -2.4491    2.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8099   -3.3011    3.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4415   -3.8805    1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685   -2.2425    3.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8906   -1.2604    3.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917   -1.0583    1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7001    0.3709    2.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    1.3368   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6723    2.7521   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5764    2.7636    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6488    2.3088    1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -0.0251    1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890    0.9826    1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1644   -1.7992   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4630   -1.6197    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477   -1.7095    1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3070   -0.1005    1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5366   -0.9547    2.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6416   -0.1766    3.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8519    1.6345    2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9758    2.6761    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9069    1.9335   -0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7220    0.7139   -2.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1835   -0.6973   -4.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2069   -3.1099   -4.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7703   -4.1451   -2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3185   -2.8168   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433    1.7549    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9058    1.8378   -1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284    0.3415   -1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5145    1.8347   -1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3668   -0.9483   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6993    1.1238    1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9430    3.2386    1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3326    4.0172   -1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2838    0.6483   -2.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 21 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 21 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 41 45  2  0
 36  5  1  0
 45 37  1  0
 35 18  1  0
 27 22  1  0
 33 28  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  7 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
 10 53  1  0
 10 54  1  0
 10 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 23 66  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  0
 29 71  1  0
 30 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  0
 34 76  1  0
 34 77  1  0
 35 78  1  0
 35 79  1  0
 36 80  1  0
 38 81  1  0
 39 82  1  0
 40 83  1  0
 45 84  1  0
M  CHG  2  42   1  44  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dexniguldipine	Kegg
3-((4,4-Diphenyl-1-piperidinyl)propyl)-5-methyl-1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate hydrochloride	MeSH
3-Methyl-5-(3-(4,4-diphenyl-1-piperidinyl)propyl)-1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate	MeSH
DNIG	MeSH
Niguldipine fumarate	MeSH
Niguldipine hydrobromide	MeSH
Niguldipine hydrochloride	MeSH
Niguldipine maleate	MeSH

Chemical Formula

C₃₆H₃₉N₃O₆

Average Molecular Weight

609.723

Monoisotopic Molecular Weight

609.283885988

IUPAC Name

3-[3-(4,4-diphenylpiperidin-1-yl)propyl] 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Traditional Name

niguldipine

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OCCCN1CCC(CC1)(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,37H,11,18-23H2,1-3H3

InChI Key

SVJMLYUFVDMUHP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Phenylpiperidine
Nitrobenzene
Dihydropyridinecarboxylic acid derivative
Nitroaromatic compound
Aralkylamine
Dihydropyridine
Piperidine
Hydropyridine
Dicarboxylic acid or derivatives
Vinylogous amide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
C-nitro compound
Carboxylic acid ester
Amino acid or derivatives
Tertiary amine
Tertiary aliphatic amine
Organic nitro compound
Carboxylic acid derivative
Secondary aliphatic amine
Azacycle
Enamine
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxoazanium
Allyl-type 1,3-dipolar organic compound
Secondary amine
Carbonyl group
Amine
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

diarylmethane (CHEBI:7572 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.27	ALOGPS
logP	5.6	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	19.47	ChemAxon
pKa (Strongest Basic)	9.59	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	111.01 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	185.9 m³·mol⁻¹	ChemAxon
Polarizability	66.16 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	217.34	30932474
DeepCCS	[M-H]-	215.483	30932474
DeepCCS	[M-2H]-	248.722	30932474
DeepCCS	[M+Na]+	223.08	30932474
AllCCS	[M+H]+	245.5	32859911
AllCCS	[M+H-H2O]+	244.3	32859911
AllCCS	[M+NH4]+	246.5	32859911
AllCCS	[M+Na]+	246.8	32859911
AllCCS	[M-H]-	232.0	32859911
AllCCS	[M+Na-2H]-	234.0	32859911
AllCCS	[M+HCOO]-	236.3	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dexniguldipine,1TMS,isomer #1	COC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OCCCN2CCC(C3=CC=CC=C3)(C3=CC=CC=C3)CC2)C1C1=CC=CC([N+](=O)[O-])=C1	4623.2	Semi standard non polar	33892256
Dexniguldipine,1TMS,isomer #1	COC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OCCCN2CCC(C3=CC=CC=C3)(C3=CC=CC=C3)CC2)C1C1=CC=CC([N+](=O)[O-])=C1	4212.3	Standard non polar	33892256
Dexniguldipine,1TMS,isomer #1	COC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OCCCN2CCC(C3=CC=CC=C3)(C3=CC=CC=C3)CC2)C1C1=CC=CC([N+](=O)[O-])=C1	5773.8	Standard polar	33892256
Dexniguldipine,1TBDMS,isomer #1	COC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OCCCN2CCC(C3=CC=CC=C3)(C3=CC=CC=C3)CC2)C1C1=CC=CC([N+](=O)[O-])=C1	4794.8	Semi standard non polar	33892256
Dexniguldipine,1TBDMS,isomer #1	COC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OCCCN2CCC(C3=CC=CC=C3)(C3=CC=CC=C3)CC2)C1C1=CC=CC([N+](=O)[O-])=C1	4548.5	Standard non polar	33892256
Dexniguldipine,1TBDMS,isomer #1	COC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OCCCN2CCC(C3=CC=CC=C3)(C3=CC=CC=C3)CC2)C1C1=CC=CC([N+](=O)[O-])=C1	5737.6	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

1199

KEGG Compound ID

C11236

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1236

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

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

Showing metabocard for Dexniguldipine (HMDB0251090)

MOL for HMDB0251090 (Dexniguldipine)

3D MOL for HMDB0251090 (Dexniguldipine)

3D SDF for HMDB0251090 (Dexniguldipine)

3D-SDF for HMDB0251090 (Dexniguldipine)

PDB for HMDB0251090 (Dexniguldipine)

3D PDB for HMDB0251090 (Dexniguldipine)

SMILES for HMDB0251090 (Dexniguldipine)

INCHI for HMDB0251090 (Dexniguldipine)

Structure for HMDB0251090 (Dexniguldipine)

3D Structure for HMDB0251090 (Dexniguldipine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized