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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:14:29 UTC

Update Date

2021-09-26 22:59:16 UTC

HMDB ID

HMDB0248792

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Azelnidipine

Description

Azelnidipine, also known as calblock, 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 Azelnidipine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Azelnidipine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Azelnidipine 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

  Mrv1572010231512142D          

 43 47  0  0  0  0            999 V2000
    2.9045   -0.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004   -1.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6211    0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922    0.2175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673    0.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992    2.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992    1.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830    1.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711    1.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711    2.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830    2.6883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819    0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922   -0.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912   -1.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763   -1.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623   -1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634   -0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9117    1.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6242    1.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3367    1.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0491    1.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9117    0.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3367    0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9134    2.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564    2.6877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506    1.4550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3284   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    0.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491    1.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368    1.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   -1.4317    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0608    0.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463   -2.2568    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8725   -0.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729   -1.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1690   -2.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865   -2.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141   -2.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0  0  0  0
  8  9  2  0  0  0  0
 21 22  1  0  0  0  0
  9 10  1  0  0  0  0
 22 23  1  0  0  0  0
 10 11  1  0  0  0  0
 20 24  2  0  0  0  0
 11 12  2  0  0  0  0
 22 25  1  0  0  0  0
 12 13  1  0  0  0  0
  8 26  1  0  0  0  0
 13  8  1  0  0  0  0
 12 27  1  0  0  0  0
  4  7  1  0  0  0  0
 11 28  1  0  0  0  0
 10 14  1  0  0  0  0
 28 29  1  0  0  0  0
 29  5  1  0  0  0  0
  7  5  1  0  0  0  0
  1  4  1  0  0  0  0
  1  3  1  0  0  0  0
  1  2  1  0  0  0  0
  3 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34  3  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 35  1  0  0  0  0
  5  6  1  0  0  0  0
 28 36  2  0  0  0  0
  9 20  1  0  0  0  0
 35 37  1  0  0  0  0
  6  4  1  0  0  0  0
 35 38  2  0  0  0  0
  2 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
  2 43  1  0  0  0  0
M  CHG  2  35   1  37  -1
M  END

HMDB0248792
     RDKit          3D
Azelnidipine
 77 81  0  0  0  0  0  0  0  0999 V2000
    5.5408   -2.6413    1.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -2.6123    0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702   -1.5964    1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8285   -0.4435    1.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682    0.5391    2.1029 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0695   -0.4030    2.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5613    0.6737    3.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7940    1.3043    2.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8379    0.2178    4.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244   -1.5637    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117   -0.4105   -0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670   -0.5102   -1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    0.5133   -2.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8083    1.6001   -2.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559    1.6885   -1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371    2.8212   -0.8602 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.4280    2.8806    0.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934    3.8247   -1.7791 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.1121    0.6491   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6281   -2.7597   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766   -2.8061   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1419   -3.7951   -1.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696   -1.7552   -0.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8840   -1.6849   -1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9060   -1.0902   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023    0.1928   -0.5378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5531    1.2416   -0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5216    1.1398   -1.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4265    0.1198   -2.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3344    0.0190   -3.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3343    0.9730   -4.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4413    2.0030   -3.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5728    2.0830   -2.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2507    1.8307    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5773    2.1474    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2711    2.6987    1.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5967    2.9144    2.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2605    2.5848    2.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5650    2.0437    1.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0850   -0.3285   -1.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518   -3.7934   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642   -4.8948   -1.1564 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379   -3.7296    0.1763 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5262   -2.6679    2.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0161   -3.6135    1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2000   -1.8599    1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7830    1.4630    3.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4905    2.0018    1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3200    1.8504    3.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5309    0.5682    2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4209    1.0364    5.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8854    0.1248    5.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289   -0.7084    4.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167   -1.3538    1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927   -1.3916   -1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956    0.4543   -3.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7419    2.4305   -2.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5286    0.7236    0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2349   -2.5453   -1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4333   -1.3422    0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8251   -1.6536   -0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8604    2.1181   -1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5186   -0.6744   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0350   -0.8083   -3.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0239    0.9335   -4.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4397    2.7507   -4.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651    2.8941   -2.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1539    2.0006   -0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3145    2.9470    1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1513    3.3462    3.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7486    2.7566    3.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5337    1.7665    1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958   -0.4641   -2.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1859    0.1782   -2.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890   -5.7150   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952   -4.8705   -2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3672   -4.5615    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  3 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  2  0
 10 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 27 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 26 40  1  0
 20 41  2  0
 41 42  1  0
 41 43  1  0
 43  2  1  0
 19 11  1  0
 40 24  1  0
 33 28  1  0
 39 34  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
  9 53  1  0
 10 54  1  0
 12 55  1  0
 13 56  1  0
 14 57  1  0
 19 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 27 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
 33 67  1  0
 35 68  1  0
 36 69  1  0
 37 70  1  0
 38 71  1  0
 39 72  1  0
 40 73  1  0
 40 74  1  0
 42 75  1  0
 42 76  1  0
 43 77  1  0
M  CHG  2  16   1  18  -1
M  END

  Mrv1572010231512142D          

 43 47  0  0  0  0            999 V2000
    2.9045   -0.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004   -1.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6211    0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922    0.2175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673    0.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992    2.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992    1.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830    1.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711    1.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711    2.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830    2.6883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819    0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922   -0.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912   -1.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763   -1.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623   -1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634   -0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9117    1.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6242    1.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3367    1.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0491    1.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9117    0.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3367    0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9134    2.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564    2.6877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506    1.4550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3284   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    0.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491    1.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368    1.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   -1.4317    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0608    0.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463   -2.2568    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8725   -0.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729   -1.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1690   -2.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865   -2.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141   -2.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0  0  0  0
  8  9  2  0  0  0  0
 21 22  1  0  0  0  0
  9 10  1  0  0  0  0
 22 23  1  0  0  0  0
 10 11  1  0  0  0  0
 20 24  2  0  0  0  0
 11 12  2  0  0  0  0
 22 25  1  0  0  0  0
 12 13  1  0  0  0  0
  8 26  1  0  0  0  0
 13  8  1  0  0  0  0
 12 27  1  0  0  0  0
  4  7  1  0  0  0  0
 11 28  1  0  0  0  0
 10 14  1  0  0  0  0
 28 29  1  0  0  0  0
 29  5  1  0  0  0  0
  7  5  1  0  0  0  0
  1  4  1  0  0  0  0
  1  3  1  0  0  0  0
  1  2  1  0  0  0  0
  3 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34  3  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 35  1  0  0  0  0
  5  6  1  0  0  0  0
 28 36  2  0  0  0  0
  9 20  1  0  0  0  0
 35 37  1  0  0  0  0
  6  4  1  0  0  0  0
 35 38  2  0  0  0  0
  2 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
  2 43  1  0  0  0  0
M  CHG  2  35   1  37  -1
M  END
> <DATABASE_ID>
HMDB0248792

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)OC(=O)C1=C(C)NC(N)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC1CN(C1)C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H34N4O6/c1-20(2)42-32(38)27-21(3)35-31(34)29(28(27)24-15-10-16-25(17-24)37(40)41)33(39)43-26-18-36(19-26)30(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-17,20,26,28,30,35H,18-19,34H2,1-3H3

> <INCHI_KEY>
ZKFQEACEUNWPMT-UHFFFAOYSA-N

> <FORMULA>
C33H34N4O6

> <MOLECULAR_WEIGHT>
582.657

> <EXACT_MASS>
582.247834831

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
60.76202843942052

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[1-(diphenylmethyl)azetidin-3-yl] 5-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
5.573038494333335

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.965278555922463

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.876218641265307

> <JCHEM_PKA_STRONGEST_BASIC>
6.002134587263092

> <JCHEM_POLAR_SURFACE_AREA>
137.03

> <JCHEM_REFRACTIVITY>
172.06049999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azelnidipine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248792
     RDKit          3D
Azelnidipine
 77 81  0  0  0  0  0  0  0  0999 V2000
    5.5408   -2.6413    1.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -2.6123    0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702   -1.5964    1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8285   -0.4435    1.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682    0.5391    2.1029 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0695   -0.4030    2.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5613    0.6737    3.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7940    1.3043    2.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8379    0.2178    4.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244   -1.5637    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117   -0.4105   -0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670   -0.5102   -1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    0.5133   -2.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8083    1.6001   -2.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559    1.6885   -1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371    2.8212   -0.8602 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.4280    2.8806    0.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934    3.8247   -1.7791 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.1121    0.6491   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6281   -2.7597   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766   -2.8061   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1419   -3.7951   -1.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696   -1.7552   -0.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8840   -1.6849   -1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9060   -1.0902   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023    0.1928   -0.5378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5531    1.2416   -0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5216    1.1398   -1.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4265    0.1198   -2.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3344    0.0190   -3.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3343    0.9730   -4.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4413    2.0030   -3.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5728    2.0830   -2.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2507    1.8307    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5773    2.1474    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2711    2.6987    1.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5967    2.9144    2.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2605    2.5848    2.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5650    2.0437    1.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0850   -0.3285   -1.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518   -3.7934   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642   -4.8948   -1.1564 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379   -3.7296    0.1763 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5262   -2.6679    2.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0161   -3.6135    1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2000   -1.8599    1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7830    1.4630    3.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4905    2.0018    1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3200    1.8504    3.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5309    0.5682    2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4209    1.0364    5.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8854    0.1248    5.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289   -0.7084    4.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167   -1.3538    1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927   -1.3916   -1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956    0.4543   -3.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7419    2.4305   -2.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5286    0.7236    0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2349   -2.5453   -1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4333   -1.3422    0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8251   -1.6536   -0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8604    2.1181   -1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5186   -0.6744   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0350   -0.8083   -3.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0239    0.9335   -4.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4397    2.7507   -4.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651    2.8941   -2.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1539    2.0006   -0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3145    2.9470    1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1513    3.3462    3.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7486    2.7566    3.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5337    1.7665    1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958   -0.4641   -2.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1859    0.1782   -2.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890   -5.7150   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952   -4.8705   -2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3672   -4.5615    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  3 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  2  0
 10 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 27 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 26 40  1  0
 20 41  2  0
 41 42  1  0
 41 43  1  0
 43  2  1  0
 19 11  1  0
 40 24  1  0
 33 28  1  0
 39 34  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
  9 53  1  0
 10 54  1  0
 12 55  1  0
 13 56  1  0
 14 57  1  0
 19 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 27 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
 33 67  1  0
 35 68  1  0
 36 69  1  0
 37 70  1  0
 38 71  1  0
 39 72  1  0
 40 73  1  0
 40 74  1  0
 42 75  1  0
 42 76  1  0
 43 77  1  0
M  CHG  2  16   1  18  -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  C   UNK     0       5.422  -0.370   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.414  -1.910   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.759   0.393   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       4.092   0.406   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.552   1.946   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.552   0.406   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.092   1.946   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.105   4.248   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.105   2.708   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.768   1.938   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.439   2.708   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.439   4.248   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -2.768   5.018   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -2.766   0.398   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.092  -0.368   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.090  -1.908   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.756  -2.676   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.423  -1.904   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.425  -0.365   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.435   1.938   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.765   2.708   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -8.095   1.938   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.425   2.708   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.435   0.398   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -8.095   0.398   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.438   5.019   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -0.105   5.017   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -0.115   1.946   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.214   2.716   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.080  -0.388   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.417   0.375   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.425   1.915   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.095   2.692   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.757   1.929   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      -0.088  -2.673   0.000  0.00  0.00           N+1
HETATM   36  O   UNK     0      -0.113   0.406   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -0.086  -4.213   0.000  0.00  0.00           O-1
HETATM   38  O   UNK     0       1.629  -1.439   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.056  -2.686   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.049  -4.237   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.388  -5.019   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.746  -4.243   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.754  -2.692   0.000  0.00  0.00           C+0
CONECT    1    4    3    2                                                  
CONECT    2    1   39   43                                                  
CONECT    3    1   30   34                                                  
CONECT    4    7    1    6                                                  
CONECT    5   29    7    6                                                  
CONECT    6    5    4                                                       
CONECT    7    4    5                                                       
CONECT    8    9   26   13                                                  
CONECT    9    8   10   20                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12   28                                                  
CONECT   12   11   13   27                                                  
CONECT   13   12    8                                                       
CONECT   14   10   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   35                                                  
CONECT   19   18   14                                                       
CONECT   20   21   24    9                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22                                                            
CONECT   24   20                                                            
CONECT   25   22                                                            
CONECT   26    8                                                            
CONECT   27   12                                                            
CONECT   28   11   29   36                                                  
CONECT   29   28    5                                                       
CONECT   30    3   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33    3                                                       
CONECT   35   18   37   38                                                  
CONECT   36   28                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
CONECT   39    2   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42    2                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

COMPND    HMDB0248792
HETATM    1  C1  UNL     1       5.541  -2.641   1.519  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.166  -2.612   0.934  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.370  -1.596   1.117  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.828  -0.444   1.921  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.068   0.539   2.103  1.00  0.00           O  
HETATM    6  O2  UNL     1       5.069  -0.403   2.484  1.00  0.00           O  
HETATM    7  C5  UNL     1       5.561   0.674   3.261  1.00  0.00           C  
HETATM    8  C6  UNL     1       6.794   1.304   2.696  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.838   0.218   4.695  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.024  -1.564   0.535  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.912  -0.410  -0.439  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.667  -0.510  -1.588  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.608   0.513  -2.499  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.808   1.600  -2.250  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.056   1.689  -1.095  1.00  0.00           C  
HETATM   16  N1  UNL     1       0.237   2.821  -0.860  1.00  0.00           N1+
HETATM   17  O3  UNL     1      -0.428   2.881   0.182  1.00  0.00           O  
HETATM   18  O4  UNL     1       0.193   3.825  -1.779  1.00  0.00           O1-
HETATM   19  C14 UNL     1       1.112   0.649  -0.163  1.00  0.00           C  
HETATM   20  C15 UNL     1       1.628  -2.760  -0.225  1.00  0.00           C  
HETATM   21  C16 UNL     1       0.277  -2.806  -0.787  1.00  0.00           C  
HETATM   22  O5  UNL     1      -0.142  -3.795  -1.441  1.00  0.00           O  
HETATM   23  O6  UNL     1      -0.570  -1.755  -0.606  1.00  0.00           O  
HETATM   24  C17 UNL     1      -1.884  -1.685  -1.090  1.00  0.00           C  
HETATM   25  C18 UNL     1      -2.906  -1.090  -0.088  1.00  0.00           C  
HETATM   26  N2  UNL     1      -2.702   0.193  -0.538  1.00  0.00           N  
HETATM   27  C19 UNL     1      -3.553   1.242  -0.807  1.00  0.00           C  
HETATM   28  C20 UNL     1      -4.522   1.140  -1.913  1.00  0.00           C  
HETATM   29  C21 UNL     1      -5.426   0.120  -2.022  1.00  0.00           C  
HETATM   30  C22 UNL     1      -6.334   0.019  -3.085  1.00  0.00           C  
HETATM   31  C23 UNL     1      -6.334   0.973  -4.070  1.00  0.00           C  
HETATM   32  C24 UNL     1      -5.441   2.003  -3.985  1.00  0.00           C  
HETATM   33  C25 UNL     1      -4.573   2.083  -2.951  1.00  0.00           C  
HETATM   34  C26 UNL     1      -4.251   1.831   0.367  1.00  0.00           C  
HETATM   35  C27 UNL     1      -5.577   2.147   0.244  1.00  0.00           C  
HETATM   36  C28 UNL     1      -6.271   2.699   1.320  1.00  0.00           C  
HETATM   37  C29 UNL     1      -5.597   2.914   2.496  1.00  0.00           C  
HETATM   38  C30 UNL     1      -4.260   2.585   2.588  1.00  0.00           C  
HETATM   39  C31 UNL     1      -3.565   2.044   1.544  1.00  0.00           C  
HETATM   40  C32 UNL     1      -2.085  -0.329  -1.771  1.00  0.00           C  
HETATM   41  C33 UNL     1       2.452  -3.793  -0.404  1.00  0.00           C  
HETATM   42  N3  UNL     1       1.964  -4.895  -1.156  1.00  0.00           N  
HETATM   43  N4  UNL     1       3.738  -3.730   0.176  1.00  0.00           N  
HETATM   44  H1  UNL     1       5.526  -2.668   2.621  1.00  0.00           H  
HETATM   45  H2  UNL     1       6.016  -3.614   1.215  1.00  0.00           H  
HETATM   46  H3  UNL     1       6.200  -1.860   1.085  1.00  0.00           H  
HETATM   47  H4  UNL     1       4.783   1.463   3.336  1.00  0.00           H  
HETATM   48  H5  UNL     1       6.491   2.002   1.889  1.00  0.00           H  
HETATM   49  H6  UNL     1       7.320   1.850   3.520  1.00  0.00           H  
HETATM   50  H7  UNL     1       7.531   0.568   2.312  1.00  0.00           H  
HETATM   51  H8  UNL     1       6.421   1.036   5.163  1.00  0.00           H  
HETATM   52  H9  UNL     1       4.885   0.125   5.244  1.00  0.00           H  
HETATM   53  H10 UNL     1       6.429  -0.708   4.718  1.00  0.00           H  
HETATM   54  H11 UNL     1       1.317  -1.354   1.385  1.00  0.00           H  
HETATM   55  H12 UNL     1       3.293  -1.392  -1.752  1.00  0.00           H  
HETATM   56  H13 UNL     1       3.196   0.454  -3.411  1.00  0.00           H  
HETATM   57  H14 UNL     1       1.742   2.430  -2.959  1.00  0.00           H  
HETATM   58  H15 UNL     1       0.529   0.724   0.727  1.00  0.00           H  
HETATM   59  H16 UNL     1      -2.235  -2.545  -1.648  1.00  0.00           H  
HETATM   60  H17 UNL     1      -2.433  -1.342   0.932  1.00  0.00           H  
HETATM   61  H18 UNL     1      -3.825  -1.654  -0.203  1.00  0.00           H  
HETATM   62  H19 UNL     1      -2.860   2.118  -1.115  1.00  0.00           H  
HETATM   63  H20 UNL     1      -5.519  -0.674  -1.288  1.00  0.00           H  
HETATM   64  H21 UNL     1      -7.035  -0.808  -3.132  1.00  0.00           H  
HETATM   65  H22 UNL     1      -7.024   0.934  -4.916  1.00  0.00           H  
HETATM   66  H23 UNL     1      -5.440   2.751  -4.754  1.00  0.00           H  
HETATM   67  H24 UNL     1      -3.865   2.894  -2.879  1.00  0.00           H  
HETATM   68  H25 UNL     1      -6.154   2.001  -0.662  1.00  0.00           H  
HETATM   69  H26 UNL     1      -7.314   2.947   1.221  1.00  0.00           H  
HETATM   70  H27 UNL     1      -6.151   3.346   3.329  1.00  0.00           H  
HETATM   71  H28 UNL     1      -3.749   2.757   3.505  1.00  0.00           H  
HETATM   72  H29 UNL     1      -2.534   1.766   1.549  1.00  0.00           H  
HETATM   73  H30 UNL     1      -2.796  -0.464  -2.601  1.00  0.00           H  
HETATM   74  H31 UNL     1      -1.186   0.178  -2.105  1.00  0.00           H  
HETATM   75  H32 UNL     1       1.489  -5.715  -0.730  1.00  0.00           H  
HETATM   76  H33 UNL     1       2.095  -4.871  -2.184  1.00  0.00           H  
HETATM   77  H34 UNL     1       4.367  -4.562   0.016  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3    3   43
CONECT    3    4   10
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8    9   47
CONECT    8   48   49   50
CONECT    9   51   52   53
CONECT   10   11   20   54
CONECT   11   12   12   19
CONECT   12   13   55
CONECT   13   14   14   56
CONECT   14   15   57
CONECT   15   16   19   19
CONECT   16   17   17   18
CONECT   19   58
CONECT   20   21   41   41
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25   40   59
CONECT   25   26   60   61
CONECT   26   27   40
CONECT   27   28   34   62
CONECT   28   29   29   33
CONECT   29   30   63
CONECT   30   31   31   64
CONECT   31   32   65
CONECT   32   33   33   66
CONECT   33   67
CONECT   34   35   35   39
CONECT   35   36   68
CONECT   36   37   37   69
CONECT   37   38   70
CONECT   38   39   39   71
CONECT   39   72
CONECT   40   73   74
CONECT   41   42   43
CONECT   42   75   76
CONECT   43   77
END

HMDB0248792
     RDKit          3D
Azelnidipine
 77 81  0  0  0  0  0  0  0  0999 V2000
    5.5408   -2.6413    1.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -2.6123    0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702   -1.5964    1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8285   -0.4435    1.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682    0.5391    2.1029 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0695   -0.4030    2.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5613    0.6737    3.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7940    1.3043    2.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8379    0.2178    4.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244   -1.5637    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117   -0.4105   -0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670   -0.5102   -1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    0.5133   -2.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8083    1.6001   -2.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559    1.6885   -1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371    2.8212   -0.8602 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.4280    2.8806    0.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934    3.8247   -1.7791 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.1121    0.6491   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6281   -2.7597   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766   -2.8061   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1419   -3.7951   -1.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696   -1.7552   -0.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8840   -1.6849   -1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9060   -1.0902   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023    0.1928   -0.5378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5531    1.2416   -0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5216    1.1398   -1.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4265    0.1198   -2.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3344    0.0190   -3.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3343    0.9730   -4.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4413    2.0030   -3.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5728    2.0830   -2.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2507    1.8307    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5773    2.1474    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2711    2.6987    1.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5967    2.9144    2.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2605    2.5848    2.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5650    2.0437    1.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0850   -0.3285   -1.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518   -3.7934   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642   -4.8948   -1.1564 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379   -3.7296    0.1763 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5262   -2.6679    2.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0161   -3.6135    1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2000   -1.8599    1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7830    1.4630    3.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4905    2.0018    1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3200    1.8504    3.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5309    0.5682    2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4209    1.0364    5.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8854    0.1248    5.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289   -0.7084    4.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167   -1.3538    1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927   -1.3916   -1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956    0.4543   -3.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7419    2.4305   -2.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5286    0.7236    0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2349   -2.5453   -1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4333   -1.3422    0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8251   -1.6536   -0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8604    2.1181   -1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5186   -0.6744   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0350   -0.8083   -3.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0239    0.9335   -4.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4397    2.7507   -4.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651    2.8941   -2.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1539    2.0006   -0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3145    2.9470    1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1513    3.3462    3.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7486    2.7566    3.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5337    1.7665    1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958   -0.4641   -2.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1859    0.1782   -2.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890   -5.7150   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952   -4.8705   -2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3672   -4.5615    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  3 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  2  0
 10 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 27 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 26 40  1  0
 20 41  2  0
 41 42  1  0
 41 43  1  0
 43  2  1  0
 19 11  1  0
 40 24  1  0
 33 28  1  0
 39 34  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
  9 53  1  0
 10 54  1  0
 12 55  1  0
 13 56  1  0
 14 57  1  0
 19 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 27 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
 33 67  1  0
 35 68  1  0
 36 69  1  0
 37 70  1  0
 38 71  1  0
 39 72  1  0
 40 73  1  0
 40 74  1  0
 42 75  1  0
 42 76  1  0
 43 77  1  0
M  CHG  2  16   1  18  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Calblock	Kegg
3-(1-Diphenylmethylazetidin-3-yl)-5-isopropyl-2-amino-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate	MeSH
Azelnidipine tablets	KEGG
3-[1-(Diphenylmethyl)azetidin-3-yl] 5-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid	Generator

Chemical Formula

C₃₃H₃₄N₄O₆

Average Molecular Weight

582.657

Monoisotopic Molecular Weight

582.247834831

IUPAC Name

3-[1-(diphenylmethyl)azetidin-3-yl] 5-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Traditional Name

azelnidipine

CAS Registry Number

Not Available

SMILES

CC(C)OC(=O)C1=C(C)NC(N)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC1CN(C1)C(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C33H34N4O6/c1-20(2)42-32(38)27-21(3)35-31(34)29(28(27)24-15-10-16-25(17-24)37(40)41)33(39)43-26-18-36(19-26)30(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-17,20,26,28,30,35H,18-19,34H2,1-3H3

InChI Key

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0248792)

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	5.12	ALOGPS
logP	5.57	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	19.88	ChemAxon
pKa (Strongest Basic)	6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	137.03 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	172.06 m³·mol⁻¹	ChemAxon
Polarizability	60.76 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]+	227.584	30932474
DeepCCS	[M-H]-	225.76	30932474
DeepCCS	[M-2H]-	259.0	30932474
DeepCCS	[M+Na]+	233.19	30932474
AllCCS	[M+H]+	240.1	32859911
AllCCS	[M+H-H2O]+	238.8	32859911
AllCCS	[M+NH4]+	241.3	32859911
AllCCS	[M+Na]+	241.6	32859911
AllCCS	[M-H]-	229.1	32859911
AllCCS	[M+Na-2H]-	230.6	32859911
AllCCS	[M+HCOO]-	232.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Azelnidipine	CC(C)OC(=O)C1=C(C)NC(N)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC1CN(C1)C(C1=CC=CC=C1)C1=CC=CC=C1	5419.9	Standard polar	33892256
Azelnidipine	CC(C)OC(=O)C1=C(C)NC(N)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC1CN(C1)C(C1=CC=CC=C1)C1=CC=CC=C1	4102.9	Standard non polar	33892256
Azelnidipine	CC(C)OC(=O)C1=C(C)NC(N)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC1CN(C1)C(C1=CC=CC=C1)C1=CC=CC=C1	4615.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Azelnidipine,1TMS,isomer #1	CC1=C(C(=O)OC(C)C)C(C2=CC=CC([N+](=O)[O-])=C2)C(C(=O)OC2CN(C(C3=CC=CC=C3)C3=CC=CC=C3)C2)=C(N[Si](C)(C)C)N1	4743.5	Semi standard non polar	33892256
Azelnidipine,1TMS,isomer #1	CC1=C(C(=O)OC(C)C)C(C2=CC=CC([N+](=O)[O-])=C2)C(C(=O)OC2CN(C(C3=CC=CC=C3)C3=CC=CC=C3)C2)=C(N[Si](C)(C)C)N1	4023.3	Standard non polar	33892256
Azelnidipine,1TMS,isomer #1	CC1=C(C(=O)OC(C)C)C(C2=CC=CC([N+](=O)[O-])=C2)C(C(=O)OC2CN(C(C3=CC=CC=C3)C3=CC=CC=C3)C2)=C(N[Si](C)(C)C)N1	6760.7	Standard polar	33892256
Azelnidipine,1TMS,isomer #2	CC1=C(C(=O)OC(C)C)C(C2=CC=CC([N+](=O)[O-])=C2)C(C(=O)OC2CN(C(C3=CC=CC=C3)C3=CC=CC=C3)C2)=C(N)N1[Si](C)(C)C	4224.0	Semi standard non polar	33892256
Azelnidipine,1TMS,isomer #2	CC1=C(C(=O)OC(C)C)C(C2=CC=CC([N+](=O)[O-])=C2)C(C(=O)OC2CN(C(C3=CC=CC=C3)C3=CC=CC=C3)C2)=C(N)N1[Si](C)(C)C	3283.3	Standard non polar	33892256
Azelnidipine,1TMS,isomer #2	CC1=C(C(=O)OC(C)C)C(C2=CC=CC([N+](=O)[O-])=C2)C(C(=O)OC2CN(C(C3=CC=CC=C3)C3=CC=CC=C3)C2)=C(N)N1[Si](C)(C)C	6475.7	Standard polar	33892256
Azelnidipine,2TMS,isomer #1	CC1=C(C(=O)OC(C)C)C(C2=CC=CC([N+](=O)[O-])=C2)C(C(=O)OC2CN(C(C3=CC=CC=C3)C3=CC=CC=C3)C2)=C(N([Si](C)(C)C)[Si](C)(C)C)N1	4480.9	Semi standard non polar	33892256
Azelnidipine,2TMS,isomer #1	CC1=C(C(=O)OC(C)C)C(C2=CC=CC([N+](=O)[O-])=C2)C(C(=O)OC2CN(C(C3=CC=CC=C3)C3=CC=CC=C3)C2)=C(N([Si](C)(C)C)[Si](C)(C)C)N1	3686.2	Standard non polar	33892256
Azelnidipine,2TMS,isomer #1	CC1=C(C(=O)OC(C)C)C(C2=CC=CC([N+](=O)[O-])=C2)C(C(=O)OC2CN(C(C3=CC=CC=C3)C3=CC=CC=C3)C2)=C(N([Si](C)(C)C)[Si](C)(C)C)N1	6412.6	Standard polar	33892256
Azelnidipine,2TMS,isomer #2	CC1=C(C(=O)OC(C)C)C(C2=CC=CC([N+](=O)[O-])=C2)C(C(=O)OC2CN(C(C3=CC=CC=C3)C3=CC=CC=C3)C2)=C(N[Si](C)(C)C)N1[Si](C)(C)C	4303.4	Semi standard non polar	33892256
Azelnidipine,2TMS,isomer #2	CC1=C(C(=O)OC(C)C)C(C2=CC=CC([N+](=O)[O-])=C2)C(C(=O)OC2CN(C(C3=CC=CC=C3)C3=CC=CC=C3)C2)=C(N[Si](C)(C)C)N1[Si](C)(C)C	3687.9	Standard non polar	33892256
Azelnidipine,2TMS,isomer #2	CC1=C(C(=O)OC(C)C)C(C2=CC=CC([N+](=O)[O-])=C2)C(C(=O)OC2CN(C(C3=CC=CC=C3)C3=CC=CC=C3)C2)=C(N[Si](C)(C)C)N1[Si](C)(C)C	5874.5	Standard polar	33892256
Azelnidipine,3TMS,isomer #1	CC1=C(C(=O)OC(C)C)C(C2=CC=CC([N+](=O)[O-])=C2)C(C(=O)OC2CN(C(C3=CC=CC=C3)C3=CC=CC=C3)C2)=C(N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C	4245.6	Semi standard non polar	33892256
Azelnidipine,3TMS,isomer #1	CC1=C(C(=O)OC(C)C)C(C2=CC=CC([N+](=O)[O-])=C2)C(C(=O)OC2CN(C(C3=CC=CC=C3)C3=CC=CC=C3)C2)=C(N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C	3656.2	Standard non polar	33892256
Azelnidipine,3TMS,isomer #1	CC1=C(C(=O)OC(C)C)C(C2=CC=CC([N+](=O)[O-])=C2)C(C(=O)OC2CN(C(C3=CC=CC=C3)C3=CC=CC=C3)C2)=C(N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C	5461.6	Standard polar	33892256
Azelnidipine,1TBDMS,isomer #1	CC1=C(C(=O)OC(C)C)C(C2=CC=CC([N+](=O)[O-])=C2)C(C(=O)OC2CN(C(C3=CC=CC=C3)C3=CC=CC=C3)C2)=C(N[Si](C)(C)C(C)(C)C)N1	4901.1	Semi standard non polar	33892256
Azelnidipine,1TBDMS,isomer #1	CC1=C(C(=O)OC(C)C)C(C2=CC=CC([N+](=O)[O-])=C2)C(C(=O)OC2CN(C(C3=CC=CC=C3)C3=CC=CC=C3)C2)=C(N[Si](C)(C)C(C)(C)C)N1	4225.6	Standard non polar	33892256
Azelnidipine,1TBDMS,isomer #1	CC1=C(C(=O)OC(C)C)C(C2=CC=CC([N+](=O)[O-])=C2)C(C(=O)OC2CN(C(C3=CC=CC=C3)C3=CC=CC=C3)C2)=C(N[Si](C)(C)C(C)(C)C)N1	6515.0	Standard polar	33892256
Azelnidipine,1TBDMS,isomer #2	CC1=C(C(=O)OC(C)C)C(C2=CC=CC([N+](=O)[O-])=C2)C(C(=O)OC2CN(C(C3=CC=CC=C3)C3=CC=CC=C3)C2)=C(N)N1[Si](C)(C)C(C)(C)C	4506.1	Semi standard non polar	33892256
Azelnidipine,1TBDMS,isomer #2	CC1=C(C(=O)OC(C)C)C(C2=CC=CC([N+](=O)[O-])=C2)C(C(=O)OC2CN(C(C3=CC=CC=C3)C3=CC=CC=C3)C2)=C(N)N1[Si](C)(C)C(C)(C)C	3515.8	Standard non polar	33892256
Azelnidipine,1TBDMS,isomer #2	CC1=C(C(=O)OC(C)C)C(C2=CC=CC([N+](=O)[O-])=C2)C(C(=O)OC2CN(C(C3=CC=CC=C3)C3=CC=CC=C3)C2)=C(N)N1[Si](C)(C)C(C)(C)C	6375.4	Standard polar	33892256
Azelnidipine,2TBDMS,isomer #1	CC1=C(C(=O)OC(C)C)C(C2=CC=CC([N+](=O)[O-])=C2)C(C(=O)OC2CN(C(C3=CC=CC=C3)C3=CC=CC=C3)C2)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1	4771.0	Semi standard non polar	33892256
Azelnidipine,2TBDMS,isomer #1	CC1=C(C(=O)OC(C)C)C(C2=CC=CC([N+](=O)[O-])=C2)C(C(=O)OC2CN(C(C3=CC=CC=C3)C3=CC=CC=C3)C2)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1	4116.3	Standard non polar	33892256
Azelnidipine,2TBDMS,isomer #1	CC1=C(C(=O)OC(C)C)C(C2=CC=CC([N+](=O)[O-])=C2)C(C(=O)OC2CN(C(C3=CC=CC=C3)C3=CC=CC=C3)C2)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1	6079.1	Standard polar	33892256
Azelnidipine,2TBDMS,isomer #2	CC1=C(C(=O)OC(C)C)C(C2=CC=CC([N+](=O)[O-])=C2)C(C(=O)OC2CN(C(C3=CC=CC=C3)C3=CC=CC=C3)C2)=C(N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4662.7	Semi standard non polar	33892256
Azelnidipine,2TBDMS,isomer #2	CC1=C(C(=O)OC(C)C)C(C2=CC=CC([N+](=O)[O-])=C2)C(C(=O)OC2CN(C(C3=CC=CC=C3)C3=CC=CC=C3)C2)=C(N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4139.2	Standard non polar	33892256
Azelnidipine,2TBDMS,isomer #2	CC1=C(C(=O)OC(C)C)C(C2=CC=CC([N+](=O)[O-])=C2)C(C(=O)OC2CN(C(C3=CC=CC=C3)C3=CC=CC=C3)C2)=C(N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	5759.2	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Azelnidipine , positive-QTOF	splash10-0159-0900060000-c80c65ee0493cbc50569	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azelnidipine 10V, Positive-QTOF	splash10-001i-1000090000-fab4d9e4b9382b7d4bd9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azelnidipine 20V, Positive-QTOF	splash10-0006-2000090000-079a777f868dc1bd2a53	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azelnidipine 40V, Positive-QTOF	splash10-03dl-9000010000-4fac6822b65cbc74e112	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azelnidipine 10V, Negative-QTOF	splash10-001i-2000090000-ec80a6e1259988467fa6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azelnidipine 20V, Negative-QTOF	splash10-001i-5000090000-c79c967640bb6ef6e605	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azelnidipine 40V, Negative-QTOF	splash10-0a4i-9020000000-f340a2e7bc0b2ebf9b8b	2016-08-03	Wishart Lab	View Spectrum

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

59352

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Azelnidipine

METLIN ID

Not Available

PubChem Compound

65948

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 Azelnidipine (HMDB0248792)

MOL for HMDB0248792 (Azelnidipine)

3D MOL for HMDB0248792 (Azelnidipine)

3D SDF for HMDB0248792 (Azelnidipine)

3D-SDF for HMDB0248792 (Azelnidipine)

PDB for HMDB0248792 (Azelnidipine)

3D PDB for HMDB0248792 (Azelnidipine)

SMILES for HMDB0248792 (Azelnidipine)

INCHI for HMDB0248792 (Azelnidipine)

Structure for HMDB0248792 (Azelnidipine)

3D Structure for HMDB0248792 (Azelnidipine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra