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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:33:26 UTC

Update Date

2022-11-23 22:29:16 UTC

HMDB ID

HMDB0254323

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Manidipine

Description

Manidipine, also known as manidipine 6300 or artedil, 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. Manidipine is a drug which is used for the treatment of hypertension. Manidipine is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Manidipine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Manidipine 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

  Mrv1652306031608562D          

 45 49  0  0  0  0            999 V2000
   12.1460   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   15.6750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 15 10  2  0  0  0  0
 16 10  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 22 21  1  0  0  0  0
 24  1  1  0  0  0  0
 25  2  1  0  0  0  0
 26 11  2  0  0  0  0
 26 12  1  0  0  0  0
 27 13  2  0  0  0  0
 27 14  1  0  0  0  0
 28 15  1  0  0  0  0
 28 23  2  0  0  0  0
 29 16  2  0  0  0  0
 29 23  1  0  0  0  0
 30 24  2  0  0  0  0
 31 25  2  0  0  0  0
 32 28  1  0  0  0  0
 32 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 26  1  0  0  0  0
 33 27  1  0  0  0  0
 34 30  1  0  0  0  0
 35 31  1  0  0  0  0
 36 24  1  0  0  0  0
 36 25  1  0  0  0  0
 37 17  1  0  0  0  0
 37 18  1  0  0  0  0
 37 21  1  0  0  0  0
 38 19  1  0  0  0  0
 38 20  1  0  0  0  0
 38 33  1  0  0  0  0
 39 29  1  0  0  0  0
 40 34  2  0  0  0  0
 41 35  2  0  0  0  0
 42 39  2  0  0  0  0
 43 39  2  0  0  0  0
 44  3  1  0  0  0  0
 44 34  1  0  0  0  0
 45 22  1  0  0  0  0
 45 35  1  0  0  0  0
M  END

HMDB0254323
     RDKit          3D
manidipine
 83 87  0  0  0  0  0  0  0  0999 V2000
   -9.1113    1.8858    0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0076    1.8234    0.0831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7985    1.3352    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6790    0.9419    1.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6357    1.2589   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7040    1.6580   -1.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0039    2.2193   -2.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5690    1.5759   -2.5062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134    1.0661   -2.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521    1.0130   -3.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2501    0.6660   -0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619    0.1299   -0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987    0.0720   -1.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7930   -0.2995    0.9384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625   -0.8140    1.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457   -0.0001    1.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390    0.4250    0.4691 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2359    1.3835    0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4445    1.4479    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1335    0.1828   -0.0463 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4611    0.1961    0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3114    1.1371   -0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2302    1.9494    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0052    2.8114   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8790    2.8809   -1.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9716    2.0846   -2.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1927    1.2176   -1.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475   -1.1676    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8773   -2.0039   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4318   -3.2631   -0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2067   -3.7319    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4034   -2.9271    1.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8386   -1.6773    1.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685   -0.8529    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300   -0.6376   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652    0.7000    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6720   -0.6346    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5566   -0.7987    2.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8333   -2.0243    2.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2294   -3.0692    1.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3546   -2.9344    0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7594   -4.0268   -0.3224 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.8496   -3.8716   -1.5496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0522   -5.2497    0.2144 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.0695   -1.7051   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6981    0.9625    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7827    1.9172    2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6744    2.8094    0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7653    1.4428   -2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7907    2.5670   -3.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2126    3.1338   -1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6474    1.9047   -3.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8990   -0.0442   -3.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4903    1.4071   -4.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241    1.6646   -2.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4670   -1.8897    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9945   -0.9956    2.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056    0.9241    2.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930   -0.5455    2.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405    2.3727    0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384    1.1348    1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1394    1.8573   -0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402    2.1800    0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5110    0.5594    1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3687    1.9320    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7386    3.4609   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5064    3.5718   -2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8292    2.0963   -3.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4804    0.5966   -2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2702   -1.6716   -1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2901   -3.9097   -1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6595   -4.7114    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0169   -3.2882    2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0032   -1.0671    2.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1969   -0.7431    1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325   -1.8734    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -1.5488   -0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394   -0.2508   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0947    1.3723    0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2448    0.0237    2.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7408   -2.1482    3.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4526   -4.0309    2.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1500   -1.5450   -1.1312 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
 20 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 17  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
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 21 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 29 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
 33 74  1  0
 34 75  1  0
 34 76  1  0
 35 77  1  0
 35 78  1  0
 36 79  1  0
 38 80  1  0
 39 81  1  0
 40 82  1  0
 45 83  1  0
M  CHG  2  42   1  44  -1
M  END

  Mrv1652306031608562D          

 45 49  0  0  0  0            999 V2000
   12.1460   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   15.6750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 15 10  2  0  0  0  0
 16 10  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 22 21  1  0  0  0  0
 24  1  1  0  0  0  0
 25  2  1  0  0  0  0
 26 11  2  0  0  0  0
 26 12  1  0  0  0  0
 27 13  2  0  0  0  0
 27 14  1  0  0  0  0
 28 15  1  0  0  0  0
 28 23  2  0  0  0  0
 29 16  2  0  0  0  0
 29 23  1  0  0  0  0
 30 24  2  0  0  0  0
 31 25  2  0  0  0  0
 32 28  1  0  0  0  0
 32 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 26  1  0  0  0  0
 33 27  1  0  0  0  0
 34 30  1  0  0  0  0
 35 31  1  0  0  0  0
 36 24  1  0  0  0  0
 36 25  1  0  0  0  0
 37 17  1  0  0  0  0
 37 18  1  0  0  0  0
 37 21  1  0  0  0  0
 38 19  1  0  0  0  0
 38 20  1  0  0  0  0
 38 33  1  0  0  0  0
 39 29  1  0  0  0  0
 40 34  2  0  0  0  0
 41 35  2  0  0  0  0
 42 39  2  0  0  0  0
 43 39  2  0  0  0  0
 44  3  1  0  0  0  0
 44 34  1  0  0  0  0
 45 22  1  0  0  0  0
 45 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254323

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H38N4O6/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,32-33,36H,17-22H2,1-3H3

> <INCHI_KEY>
ANEBWFXPVPTEET-UHFFFAOYSA-N

> <FORMULA>
C35H38N4O6

> <MOLECULAR_WEIGHT>
610.711

> <EXACT_MASS>
610.27913496

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
65.72120962981106

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{2-[4-(diphenylmethyl)piperazin-1-yl]ethyl} 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <ALOGPS_LOGP>
5.11

> <JCHEM_LOGP>
5.189971687666667

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.47111498556626

> <JCHEM_PKA_STRONGEST_BASIC>
7.888432226108357

> <JCHEM_POLAR_SURFACE_AREA>
116.93

> <JCHEM_REFRACTIVITY>
175.1293

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
manidipine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254323
     RDKit          3D
manidipine
 83 87  0  0  0  0  0  0  0  0999 V2000
   -9.1113    1.8858    0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0076    1.8234    0.0831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7985    1.3352    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6790    0.9419    1.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6357    1.2589   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7040    1.6580   -1.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0039    2.2193   -2.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5690    1.5759   -2.5062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134    1.0661   -2.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521    1.0130   -3.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2501    0.6660   -0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619    0.1299   -0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987    0.0720   -1.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7930   -0.2995    0.9384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625   -0.8140    1.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457   -0.0001    1.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390    0.4250    0.4691 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2359    1.3835    0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4445    1.4479    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1335    0.1828   -0.0463 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4611    0.1961    0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3114    1.1371   -0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2302    1.9494    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0052    2.8114   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8790    2.8809   -1.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1927    1.2176   -1.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475   -1.1676    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8773   -2.0039   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4318   -3.2631   -0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2067   -3.7319    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4034   -2.9271    1.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8386   -1.6773    1.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685   -0.8529    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300   -0.6376   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652    0.7000    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6720   -0.6346    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5566   -0.7987    2.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8333   -2.0243    2.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2294   -3.0692    1.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3546   -2.9344    0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7594   -4.0268   -0.3224 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.8496   -3.8716   -1.5496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0522   -5.2497    0.2144 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.0695   -1.7051   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6981    0.9625    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7827    1.9172    2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6744    2.8094    0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7653    1.4428   -2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7907    2.5670   -3.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2126    3.1338   -1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6474    1.9047   -3.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8990   -0.0442   -3.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4903    1.4071   -4.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241    1.6646   -2.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4670   -1.8897    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9945   -0.9956    2.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056    0.9241    2.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930   -0.5455    2.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405    2.3727    0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384    1.1348    1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1394    1.8573   -0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402    2.1800    0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5110    0.5594    1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3687    1.9320    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7386    3.4609   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5064    3.5718   -2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8292    2.0963   -3.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4804    0.5966   -2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2702   -1.6716   -1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2901   -3.9097   -1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6595   -4.7114    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0169   -3.2882    2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0032   -1.0671    2.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1969   -0.7431    1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325   -1.8734    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -1.5488   -0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394   -0.2508   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0947    1.3723    0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2448    0.0237    2.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7408   -2.1482    3.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4526   -4.0309    2.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1500   -1.5450   -1.1312 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
 20 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 17  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
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 21 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 29 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
 33 74  1  0
 34 75  1  0
 34 76  1  0
 35 77  1  0
 35 78  1  0
 36 79  1  0
 38 80  1  0
 39 81  1  0
 40 82  1  0
 45 83  1  0
M  CHG  2  42   1  44  -1
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0      22.673  25.410   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.005  20.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.672  29.260   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  17.710   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  18.480   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.670  25.410   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  17.710   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004  24.640   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.670  26.950   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337  18.480   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.670  16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003  17.710   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337  15.400   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.004  18.480   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.004  20.020   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.338  26.950   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.339  24.640   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.005  22.330   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.338  25.410   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.004  27.720   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.005  25.410   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.672  23.100   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.672  24.640   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.005  26.950   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.338  22.330   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      21.339  23.100   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0      14.670  17.710   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0      12.003  16.170   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      16.004  29.260   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0      21.339  27.720   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      16.004  23.100   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      17.338  30.030   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      14.670  30.030   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      18.672  27.720   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      17.338  20.790   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2   25                                                            
CONECT    3   44                                                            
CONECT    4    6    7                                                       
CONECT    5    8    9                                                       
CONECT    6    4   11                                                       
CONECT    7    4   12                                                       
CONECT    8    5   13                                                       
CONECT    9    5   14                                                       
CONECT   10   15   16                                                       
CONECT   11    6   26                                                       
CONECT   12    7   26                                                       
CONECT   13    8   27                                                       
CONECT   14    9   27                                                       
CONECT   15   10   28                                                       
CONECT   16   10   29                                                       
CONECT   17   19   37                                                       
CONECT   18   20   37                                                       
CONECT   19   17   38                                                       
CONECT   20   18   38                                                       
CONECT   21   22   37                                                       
CONECT   22   21   45                                                       
CONECT   23   28   29                                                       
CONECT   24    1   30   36                                                  
CONECT   25    2   31   36                                                  
CONECT   26   11   12   33                                                  
CONECT   27   13   14   33                                                  
CONECT   28   15   23   32                                                  
CONECT   29   16   23   39                                                  
CONECT   30   24   32   34                                                  
CONECT   31   25   32   35                                                  
CONECT   32   28   30   31                                                  
CONECT   33   26   27   38                                                  
CONECT   34   30   40   44                                                  
CONECT   35   31   41   45                                                  
CONECT   36   24   25                                                       
CONECT   37   17   18   21                                                  
CONECT   38   19   20   33                                                  
CONECT   39   29   42   43                                                  
CONECT   40   34                                                            
CONECT   41   35                                                            
CONECT   42   39                                                            
CONECT   43   39                                                            
CONECT   44    3   34                                                       
CONECT   45   22   35                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0254323
HETATM    1  C1  UNL     1      -9.111   1.886   0.979  1.00  0.00           C  
HETATM    2  O1  UNL     1      -8.008   1.823   0.083  1.00  0.00           O  
HETATM    3  C2  UNL     1      -6.799   1.335   0.481  1.00  0.00           C  
HETATM    4  O2  UNL     1      -6.679   0.942   1.655  1.00  0.00           O  
HETATM    5  C3  UNL     1      -5.636   1.259  -0.429  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.704   1.658  -1.664  1.00  0.00           C  
HETATM    7  C5  UNL     1      -7.004   2.219  -2.203  1.00  0.00           C  
HETATM    8  N1  UNL     1      -4.569   1.576  -2.506  1.00  0.00           N  
HETATM    9  C6  UNL     1      -3.313   1.066  -2.070  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.152   1.013  -3.026  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.250   0.666  -0.827  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.962   0.130  -0.329  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.999   0.072  -1.097  1.00  0.00           O  
HETATM   14  O4  UNL     1      -1.793  -0.300   0.938  1.00  0.00           O  
HETATM   15  C10 UNL     1      -0.663  -0.814   1.549  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.546  -0.000   1.632  1.00  0.00           C  
HETATM   17  N2  UNL     1       1.239   0.425   0.469  1.00  0.00           N  
HETATM   18  C12 UNL     1       2.236   1.384   0.925  1.00  0.00           C  
HETATM   19  C13 UNL     1       3.444   1.448   0.042  1.00  0.00           C  
HETATM   20  N3  UNL     1       4.134   0.183  -0.046  1.00  0.00           N  
HETATM   21  C14 UNL     1       5.461   0.196   0.428  1.00  0.00           C  
HETATM   22  C15 UNL     1       6.311   1.137  -0.358  1.00  0.00           C  
HETATM   23  C16 UNL     1       7.230   1.949   0.254  1.00  0.00           C  
HETATM   24  C17 UNL     1       8.005   2.811  -0.479  1.00  0.00           C  
HETATM   25  C18 UNL     1       7.879   2.881  -1.841  1.00  0.00           C  
HETATM   26  C19 UNL     1       6.972   2.085  -2.484  1.00  0.00           C  
HETATM   27  C20 UNL     1       6.193   1.218  -1.742  1.00  0.00           C  
HETATM   28  C21 UNL     1       6.047  -1.168   0.326  1.00  0.00           C  
HETATM   29  C22 UNL     1       5.877  -2.004  -0.753  1.00  0.00           C  
HETATM   30  C23 UNL     1       6.432  -3.263  -0.848  1.00  0.00           C  
HETATM   31  C24 UNL     1       7.207  -3.732   0.189  1.00  0.00           C  
HETATM   32  C25 UNL     1       7.403  -2.927   1.290  1.00  0.00           C  
HETATM   33  C26 UNL     1       6.839  -1.677   1.357  1.00  0.00           C  
HETATM   34  C27 UNL     1       3.268  -0.853   0.448  1.00  0.00           C  
HETATM   35  C28 UNL     1       1.930  -0.638  -0.238  1.00  0.00           C  
HETATM   36  C29 UNL     1      -4.365   0.700   0.104  1.00  0.00           C  
HETATM   37  C30 UNL     1      -4.672  -0.635   0.692  1.00  0.00           C  
HETATM   38  C31 UNL     1      -4.557  -0.799   2.051  1.00  0.00           C  
HETATM   39  C32 UNL     1      -4.833  -2.024   2.668  1.00  0.00           C  
HETATM   40  C33 UNL     1      -5.229  -3.069   1.851  1.00  0.00           C  
HETATM   41  C34 UNL     1      -5.355  -2.934   0.479  1.00  0.00           C  
HETATM   42  N4  UNL     1      -5.759  -4.027  -0.322  1.00  0.00           N1+
HETATM   43  O5  UNL     1      -5.850  -3.872  -1.550  1.00  0.00           O  
HETATM   44  O6  UNL     1      -6.052  -5.250   0.214  1.00  0.00           O1-
HETATM   45  C35 UNL     1      -5.069  -1.705  -0.075  1.00  0.00           C  
HETATM   46  H1  UNL     1      -9.698   0.962   0.840  1.00  0.00           H  
HETATM   47  H2  UNL     1      -8.783   1.917   2.037  1.00  0.00           H  
HETATM   48  H3  UNL     1      -9.674   2.809   0.719  1.00  0.00           H  
HETATM   49  H4  UNL     1      -7.765   1.443  -2.182  1.00  0.00           H  
HETATM   50  H5  UNL     1      -6.791   2.567  -3.253  1.00  0.00           H  
HETATM   51  H6  UNL     1      -7.213   3.134  -1.630  1.00  0.00           H  
HETATM   52  H7  UNL     1      -4.647   1.905  -3.505  1.00  0.00           H  
HETATM   53  H8  UNL     1      -1.899  -0.044  -3.220  1.00  0.00           H  
HETATM   54  H9  UNL     1      -2.490   1.407  -4.031  1.00  0.00           H  
HETATM   55  H10 UNL     1      -1.324   1.665  -2.740  1.00  0.00           H  
HETATM   56  H11 UNL     1      -0.467  -1.890   1.233  1.00  0.00           H  
HETATM   57  H12 UNL     1      -0.995  -0.996   2.626  1.00  0.00           H  
HETATM   58  H13 UNL     1       0.306   0.924   2.235  1.00  0.00           H  
HETATM   59  H14 UNL     1       1.293  -0.545   2.281  1.00  0.00           H  
HETATM   60  H15 UNL     1       1.740   2.373   0.949  1.00  0.00           H  
HETATM   61  H16 UNL     1       2.538   1.135   1.956  1.00  0.00           H  
HETATM   62  H17 UNL     1       3.139   1.857  -0.941  1.00  0.00           H  
HETATM   63  H18 UNL     1       4.140   2.180   0.495  1.00  0.00           H  
HETATM   64  H19 UNL     1       5.511   0.559   1.491  1.00  0.00           H  
HETATM   65  H20 UNL     1       7.369   1.932   1.330  1.00  0.00           H  
HETATM   66  H21 UNL     1       8.739   3.461  -0.001  1.00  0.00           H  
HETATM   67  H22 UNL     1       8.506   3.572  -2.387  1.00  0.00           H  
HETATM   68  H23 UNL     1       6.829   2.096  -3.546  1.00  0.00           H  
HETATM   69  H24 UNL     1       5.480   0.597  -2.238  1.00  0.00           H  
HETATM   70  H25 UNL     1       5.270  -1.672  -1.588  1.00  0.00           H  
HETATM   71  H26 UNL     1       6.290  -3.910  -1.703  1.00  0.00           H  
HETATM   72  H27 UNL     1       7.660  -4.711   0.155  1.00  0.00           H  
HETATM   73  H28 UNL     1       8.017  -3.288   2.121  1.00  0.00           H  
HETATM   74  H29 UNL     1       7.003  -1.067   2.223  1.00  0.00           H  
HETATM   75  H30 UNL     1       3.197  -0.743   1.557  1.00  0.00           H  
HETATM   76  H31 UNL     1       3.632  -1.873   0.212  1.00  0.00           H  
HETATM   77  H32 UNL     1       1.358  -1.549  -0.353  1.00  0.00           H  
HETATM   78  H33 UNL     1       2.139  -0.251  -1.257  1.00  0.00           H  
HETATM   79  H34 UNL     1      -4.095   1.372   0.963  1.00  0.00           H  
HETATM   80  H35 UNL     1      -4.245   0.024   2.694  1.00  0.00           H  
HETATM   81  H36 UNL     1      -4.741  -2.148   3.746  1.00  0.00           H  
HETATM   82  H37 UNL     1      -5.453  -4.031   2.293  1.00  0.00           H  
HETATM   83  H38 UNL     1      -5.150  -1.545  -1.131  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   35
CONECT   18   19   60   61
CONECT   19   20   62   63
CONECT   20   21   34
CONECT   21   22   28   64
CONECT   22   23   23   27
CONECT   23   24   65
CONECT   24   25   25   66
CONECT   25   26   67
CONECT   26   27   27   68
CONECT   27   69
CONECT   28   29   29   33
CONECT   29   30   70
CONECT   30   31   31   71
CONECT   31   32   72
CONECT   32   33   33   73
CONECT   33   74
CONECT   34   35   75   76
CONECT   35   77   78
CONECT   36   37   79
CONECT   37   38   38   45
CONECT   38   39   80
CONECT   39   40   40   81
CONECT   40   41   82
CONECT   41   42   45   45
CONECT   42   43   43   44
CONECT   45   83
END

HMDB0254323
     RDKit          3D
manidipine
 83 87  0  0  0  0  0  0  0  0999 V2000
   -9.1113    1.8858    0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0076    1.8234    0.0831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7985    1.3352    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6790    0.9419    1.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6357    1.2589   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7040    1.6580   -1.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0039    2.2193   -2.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5690    1.5759   -2.5062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134    1.0661   -2.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521    1.0130   -3.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2501    0.6660   -0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619    0.1299   -0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987    0.0720   -1.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7930   -0.2995    0.9384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625   -0.8140    1.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457   -0.0001    1.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390    0.4250    0.4691 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2359    1.3835    0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4445    1.4479    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1335    0.1828   -0.0463 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4611    0.1961    0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3114    1.1371   -0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2302    1.9494    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0052    2.8114   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8790    2.8809   -1.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9716    2.0846   -2.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1927    1.2176   -1.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475   -1.1676    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8773   -2.0039   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4318   -3.2631   -0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2067   -3.7319    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4034   -2.9271    1.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8386   -1.6773    1.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685   -0.8529    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300   -0.6376   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652    0.7000    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6720   -0.6346    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5566   -0.7987    2.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8333   -2.0243    2.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2294   -3.0692    1.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3546   -2.9344    0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7594   -4.0268   -0.3224 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.8496   -3.8716   -1.5496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0522   -5.2497    0.2144 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.0695   -1.7051   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6981    0.9625    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7827    1.9172    2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6744    2.8094    0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7653    1.4428   -2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7907    2.5670   -3.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2126    3.1338   -1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6474    1.9047   -3.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8990   -0.0442   -3.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4903    1.4071   -4.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241    1.6646   -2.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4670   -1.8897    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9945   -0.9956    2.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056    0.9241    2.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930   -0.5455    2.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405    2.3727    0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384    1.1348    1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1394    1.8573   -0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402    2.1800    0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5110    0.5594    1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3687    1.9320    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7386    3.4609   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5064    3.5718   -2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8292    2.0963   -3.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4804    0.5966   -2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2702   -1.6716   -1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2901   -3.9097   -1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6595   -4.7114    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0169   -3.2882    2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0032   -1.0671    2.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1969   -0.7431    1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325   -1.8734    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -1.5488   -0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394   -0.2508   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0947    1.3723    0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2448    0.0237    2.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7408   -2.1482    3.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4526   -4.0309    2.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1500   -1.5450   -1.1312 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
 20 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 17  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
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 21 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 29 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
 33 74  1  0
 34 75  1  0
 34 76  1  0
 35 77  1  0
 35 78  1  0
 36 79  1  0
 38 80  1  0
 39 81  1  0
 40 82  1  0
 45 83  1  0
M  CHG  2  42   1  44  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Manidipine 6300	Kegg
Artedil	Kegg
Manidipine dihydrochloride	MeSH
2-(4-Diphenylmethyl-1-piperazinyl)ethyl methyl-1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate	MeSH
Manidipine, (+-)-isomer	MeSH
3-{2-[4-(diphenylmethyl)piperazin-1-yl]ethyl} 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid	Generator
Manidipine hydrochloride	MeSH

Chemical Formula

C₃₅H₃₈N₄O₆

Average Molecular Weight

610.711

Monoisotopic Molecular Weight

610.27913496

IUPAC Name

3-{2-[4-(diphenylmethyl)piperazin-1-yl]ethyl} 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Traditional Name

manidipine

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C35H38N4O6/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,32-33,36H,17-22H2,1-3H3

InChI Key

ANEBWFXPVPTEET-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
Dihydropyridinecarboxylic acid derivative
Nitrobenzene
Nitroaromatic compound
Dihydropyridine
Aralkylamine
N-alkylpiperazine
1,4-diazinane
Dicarboxylic acid or derivatives
Hydropyridine
Piperazine
Vinylogous amide
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
C-nitro compound
Amino acid or derivatives
Organic nitro compound
Tertiary aliphatic amine
Tertiary amine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Secondary aliphatic amine
Enamine
Azacycle
Organic oxoazanium
Organoheterocyclic compound
Secondary amine
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic zwitterion
Amine
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
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 (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	5.11	ALOGPS
logP	5.19	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	19.47	ChemAxon
pKa (Strongest Basic)	7.89	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	116.93 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	175.13 m³·mol⁻¹	ChemAxon
Polarizability	65.72 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]+	229.838	30932474
DeepCCS	[M-H]-	228.014	30932474
DeepCCS	[M-2H]-	261.254	30932474
DeepCCS	[M+Na]+	235.562	30932474
AllCCS	[M+H]+	245.3	32859911
AllCCS	[M+H-H2O]+	244.1	32859911
AllCCS	[M+NH4]+	246.4	32859911
AllCCS	[M+Na]+	246.7	32859911
AllCCS	[M-H]-	233.9	32859911
AllCCS	[M+Na-2H]-	236.1	32859911
AllCCS	[M+HCOO]-	238.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
manidipine	COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1	5692.3	Standard polar	33892256
manidipine	COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1	4288.1	Standard non polar	33892256
manidipine	COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1	4835.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
manidipine,1TMS,isomer #1	COC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OCCN2CCN(C(C3=CC=CC=C3)C3=CC=CC=C3)CC2)C1C1=CC=CC([N+](=O)[O-])=C1	4418.3	Semi standard non polar	33892256
manidipine,1TMS,isomer #1	COC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OCCN2CCN(C(C3=CC=CC=C3)C3=CC=CC=C3)CC2)C1C1=CC=CC([N+](=O)[O-])=C1	2912.3	Standard non polar	33892256
manidipine,1TMS,isomer #1	COC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OCCN2CCN(C(C3=CC=CC=C3)C3=CC=CC=C3)CC2)C1C1=CC=CC([N+](=O)[O-])=C1	6148.2	Standard polar	33892256
manidipine,1TBDMS,isomer #1	COC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OCCN2CCN(C(C3=CC=CC=C3)C3=CC=CC=C3)CC2)C1C1=CC=CC([N+](=O)[O-])=C1	4655.5	Semi standard non polar	33892256
manidipine,1TBDMS,isomer #1	COC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OCCN2CCN(C(C3=CC=CC=C3)C3=CC=CC=C3)CC2)C1C1=CC=CC([N+](=O)[O-])=C1	3137.6	Standard non polar	33892256
manidipine,1TBDMS,isomer #1	COC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OCCN2CCN(C(C3=CC=CC=C3)C3=CC=CC=C3)CC2)C1C1=CC=CC([N+](=O)[O-])=C1	6087.8	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Manidipine 10V, Positive-QTOF	splash10-01t9-0193068000-b9180dff736cd174ffc9	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Manidipine 20V, Positive-QTOF	splash10-016s-0290130000-0351085c54a095974616	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Manidipine 40V, Positive-QTOF	splash10-0avi-0390010000-cb52a3c887074823dbc7	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Manidipine 10V, Negative-QTOF	splash10-0a4l-0084079000-93614b7511de2d7b40c1	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Manidipine 20V, Negative-QTOF	splash10-0pbi-0091032000-af0f960aca57b615de91	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Manidipine 40V, Negative-QTOF	splash10-004i-0090000000-2132d2cc3f90112de935	2019-02-23	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

DB09238

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Manidipine

METLIN ID

Not Available

PubChem Compound

4008

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 Manidipine (HMDB0254323)

MOL for HMDB0254323 (Manidipine)

3D MOL for HMDB0254323 (Manidipine)

3D SDF for HMDB0254323 (Manidipine)

3D-SDF for HMDB0254323 (Manidipine)

PDB for HMDB0254323 (Manidipine)

3D PDB for HMDB0254323 (Manidipine)

SMILES for HMDB0254323 (Manidipine)

INCHI for HMDB0254323 (Manidipine)

Structure for HMDB0254323 (Manidipine)

3D Structure for HMDB0254323 (Manidipine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra