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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2)transporters (1) Show 3 proteins XML

enzymes (2)transporters (1) Show 3 proteins

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:42:03 UTC

Update Date

2021-09-26 23:03:20 UTC

HMDB ID

HMDB0251363

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dilazep

Description

Dilazep, also known as asta C 4898 or C 4898, asta, belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety. Dilazep is a vasodilator that acts as an adenosine reuptake inhibitor. Dilazep is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Dilazep is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dilazep 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


  Mrv1572004221604452D          

 43 45  0  0  0  0            999 V2000
   -8.0491   -2.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8355    0.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8917    1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3003   -0.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8917    0.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230    1.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994   -0.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759    1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244    1.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347    2.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0767   -0.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614    2.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962    0.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3641   -0.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904    2.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9390   -2.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8322   -0.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7483    2.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338    0.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4742   -1.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338    1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7617   -2.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6549   -0.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627    1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7483    0.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1196   -1.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627    0.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6515   -1.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    2.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    0.4703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530    1.7312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2936   -2.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    2.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2264   -2.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0128    0.1586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1772    2.1437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7483   -0.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9423   -1.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1772    0.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1868   -0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 22 18  2  0  0  0  0
 22 19  1  0  0  0  0
 23 20  2  0  0  0  0
 23 21  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  2  0  0  0  0
 26 20  1  0  0  0  0
 27 21  2  0  0  0  0
 28 24  2  0  0  0  0
 28 25  1  0  0  0  0
 29 26  2  0  0  0  0
 29 27  1  0  0  0  0
 30 22  1  0  0  0  0
 31 23  1  0  0  0  0
 32 10  1  0  0  0  0
 32 12  1  0  0  0  0
 32 14  1  0  0  0  0
 33 11  1  0  0  0  0
 33 13  1  0  0  0  0
 33 15  1  0  0  0  0
 34 30  2  0  0  0  0
 35 31  2  0  0  0  0
 36  1  1  0  0  0  0
 36 24  1  0  0  0  0
 37  2  1  0  0  0  0
 37 25  1  0  0  0  0
 38  3  1  0  0  0  0
 38 26  1  0  0  0  0
 39  4  1  0  0  0  0
 39 27  1  0  0  0  0
 40  5  1  0  0  0  0
 40 28  1  0  0  0  0
 41  6  1  0  0  0  0
 41 29  1  0  0  0  0
 42 16  1  0  0  0  0
 42 30  1  0  0  0  0
 43 17  1  0  0  0  0
 43 31  1  0  0  0  0
M  END

HMDB0251363
     RDKit          3D
Dilazep
 87 89  0  0  0  0  0  0  0  0999 V2000
   -9.7251    3.0391   -0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3240    2.1121    0.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6379    0.9320    0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4157    0.6433    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7310   -0.5290    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4370   -0.8083   -0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8732   -1.8780   -0.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8587    0.1164   -1.0985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165   -0.0181   -1.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4847   -0.1998   -0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989   -0.3097   -1.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0438   -0.5028   -0.7232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809    0.6234    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177    0.2179    1.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7271    0.2367    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0915   -0.5177   -0.4159 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6681    0.3673   -1.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108   -0.1456   -2.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3244   -1.1247   -2.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4793   -0.7060   -2.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8487   -0.4823   -0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -0.6906    0.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1861    0.0040   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5325    0.2190    0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7878    0.6748    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0482    0.8603    2.6092 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1152    0.6120    3.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7552    0.9402    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0015    1.3972    0.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9898    0.4142    1.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4255    0.7317   -1.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    0.9910   -1.9815 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1328    0.8102   -3.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1577    0.2711   -1.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1903   -1.5023   -0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554   -0.8829   -1.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3073   -1.4263    1.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5432   -1.2024    1.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1083   -2.1272    2.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3859   -3.3227    2.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1745   -0.0124    1.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3999    0.2452    2.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5263    0.9096    3.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7013    3.3336   -0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3616    3.9304   -0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5665    2.4663   -1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9610    1.3462   -0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6504   -0.8178   -2.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4556    0.9378   -2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7136   -1.0599   -0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4474    0.7005   -0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407    0.6270   -2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2533   -1.1376   -2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485    1.4357   -0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5959    0.9205    0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2137    0.9761    1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125   -0.7516    1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350   -0.1881    1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0527    1.2969    0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172    1.0247   -0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8445    1.1527   -1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449    0.7700   -3.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037   -0.4460   -3.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5020   -1.5162   -3.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0292   -2.0922   -2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7681    0.0087    1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3680    1.4522    3.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6246    0.5914    4.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5582   -0.3413    3.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6128    0.7189    1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6061    0.2656    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5049   -0.5339    1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1554   -0.2678   -3.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1522    1.2166   -3.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9285    1.2940   -3.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9161    0.1122   -2.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445   -2.2445   -1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8607   -2.1167   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039    0.0112   -2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825   -1.6745   -2.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7917   -2.3440    1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3848   -3.0515    3.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9204   -3.9716    3.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2130   -3.8313    1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6199    1.1706    3.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9477    1.8484    3.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1965    0.2547    4.1526 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 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  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  2  0
 16 35  1  0
 35 36  1  0
  5 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  2  0
 41 42  1  0
 42 43  1  0
 41  3  1  0
 36 12  1  0
 34 23  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 13 54  1  0
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 15 58  1  0
 15 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 24 66  1  0
 27 67  1  0
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 30 70  1  0
 30 71  1  0
 30 72  1  0
 33 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  0
 35 77  1  0
 35 78  1  0
 36 79  1  0
 36 80  1  0
 37 81  1  0
 40 82  1  0
 40 83  1  0
 40 84  1  0
 43 85  1  0
 43 86  1  0
 43 87  1  0
M  END


  Mrv1572004221604452D          

 43 45  0  0  0  0            999 V2000
   -8.0491   -2.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8355    0.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8917    1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3003   -0.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8917    0.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230    1.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994   -0.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759    1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244    1.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347    2.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0767   -0.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614    2.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962    0.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3641   -0.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904    2.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
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 35 31  2  0  0  0  0
 36  1  1  0  0  0  0
 36 24  1  0  0  0  0
 37  2  1  0  0  0  0
 37 25  1  0  0  0  0
 38  3  1  0  0  0  0
 38 26  1  0  0  0  0
 39  4  1  0  0  0  0
 39 27  1  0  0  0  0
 40  5  1  0  0  0  0
 40 28  1  0  0  0  0
 41  6  1  0  0  0  0
 41 29  1  0  0  0  0
 42 16  1  0  0  0  0
 42 30  1  0  0  0  0
 43 17  1  0  0  0  0
 43 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251363

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1OC)C(=O)OCCCN1CCCN(CCCOC(=O)C2=CC(OC)=C(OC)C(OC)=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C31H44N2O10/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4/h18-21H,7-17H2,1-6H3

> <INCHI_KEY>
QVZCXCJXTMIDME-UHFFFAOYSA-N

> <FORMULA>
C31H44N2O10

> <MOLECULAR_WEIGHT>
604.697

> <EXACT_MASS>
604.299595625

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
66.89125629116458

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{4-[3-(3,4,5-trimethoxybenzoyloxy)propyl]-1,4-diazepan-1-yl}propyl 3,4,5-trimethoxybenzoate

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
2.8815363410000012

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.539454514012407

> <JCHEM_POLAR_SURFACE_AREA>
114.46000000000004

> <JCHEM_REFRACTIVITY>
161.64219999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dilazep

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251363
     RDKit          3D
Dilazep
 87 89  0  0  0  0  0  0  0  0999 V2000
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 43 87  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0     -15.025  -4.909   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.626   0.411   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.864   3.232   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.197  -1.388   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -15.494  -0.861   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.864   1.692   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.216   3.645   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.412  -0.279   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.195   3.232   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.779   2.212   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.745   4.099   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.876  -0.394   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.861   4.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.486   0.648   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.357   1.696   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.280  -1.552   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.529   4.002   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -11.086  -3.866   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.887  -1.207   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.863   4.002   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.530   1.692   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.219  -2.594   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.530   3.232   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.622  -3.751   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.422  -1.091   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.197   3.232   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.863   0.922   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -13.290  -2.364   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.197   1.692   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.683  -2.709   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.196   4.002   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      -3.009   0.878   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      -0.472   3.232   0.000  0.00  0.00           N+0
HETATM   34  O   UNK     0      -8.015  -4.097   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       6.196   5.542   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0     -13.489  -5.024   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0     -13.091   0.296   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      11.531   4.002   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.863  -0.618   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -14.826  -2.249   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      11.531   0.922   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -7.815  -1.437   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.862   3.232   0.000  0.00  0.00           O+0
CONECT    1   36                                                            
CONECT    2   37                                                            
CONECT    3   38                                                            
CONECT    4   39                                                            
CONECT    5   40                                                            
CONECT    6   41                                                            
CONECT    7   10   11                                                       
CONECT    8   12   16                                                       
CONECT    9   13   17                                                       
CONECT   10    7   32                                                       
CONECT   11    7   33                                                       
CONECT   12    8   32                                                       
CONECT   13    9   33                                                       
CONECT   14   15   32                                                       
CONECT   15   14   33                                                       
CONECT   16    8   42                                                       
CONECT   17    9   43                                                       
CONECT   18   22   24                                                       
CONECT   19   22   25                                                       
CONECT   20   23   26                                                       
CONECT   21   23   27                                                       
CONECT   22   18   19   30                                                  
CONECT   23   20   21   31                                                  
CONECT   24   18   28   36                                                  
CONECT   25   19   28   37                                                  
CONECT   26   20   29   38                                                  
CONECT   27   21   29   39                                                  
CONECT   28   24   25   40                                                  
CONECT   29   26   27   41                                                  
CONECT   30   22   34   42                                                  
CONECT   31   23   35   43                                                  
CONECT   32   10   12   14                                                  
CONECT   33   11   13   15                                                  
CONECT   34   30                                                            
CONECT   35   31                                                            
CONECT   36    1   24                                                       
CONECT   37    2   25                                                       
CONECT   38    3   26                                                       
CONECT   39    4   27                                                       
CONECT   40    5   28                                                       
CONECT   41    6   29                                                       
CONECT   42   16   30                                                       
CONECT   43   17   31                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

COMPND    HMDB0251363
HETATM    1  C1  UNL     1      -9.725   3.039  -0.511  1.00  0.00           C  
HETATM    2  O1  UNL     1     -10.324   2.112   0.379  1.00  0.00           O  
HETATM    3  C2  UNL     1      -9.638   0.932   0.639  1.00  0.00           C  
HETATM    4  C3  UNL     1      -8.416   0.643   0.069  1.00  0.00           C  
HETATM    5  C4  UNL     1      -7.731  -0.529   0.324  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.437  -0.808  -0.275  1.00  0.00           C  
HETATM    7  O2  UNL     1      -5.873  -1.878  -0.033  1.00  0.00           O  
HETATM    8  O3  UNL     1      -5.859   0.116  -1.099  1.00  0.00           O  
HETATM    9  C6  UNL     1      -4.616  -0.018  -1.737  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.485  -0.200  -0.746  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.199  -0.310  -1.517  1.00  0.00           C  
HETATM   12  N1  UNL     1      -1.044  -0.503  -0.723  1.00  0.00           N  
HETATM   13  C9  UNL     1      -0.681   0.623   0.109  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.318   0.218   1.171  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.727   0.237   0.732  1.00  0.00           C  
HETATM   16  N2  UNL     1       2.091  -0.518  -0.416  1.00  0.00           N  
HETATM   17  C12 UNL     1       2.668   0.367  -1.358  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.211  -0.146  -2.612  1.00  0.00           C  
HETATM   19  C14 UNL     1       4.324  -1.125  -2.599  1.00  0.00           C  
HETATM   20  O4  UNL     1       5.479  -0.706  -2.021  1.00  0.00           O  
HETATM   21  C15 UNL     1       5.849  -0.482  -0.748  1.00  0.00           C  
HETATM   22  O5  UNL     1       5.042  -0.691   0.177  1.00  0.00           O  
HETATM   23  C16 UNL     1       7.186   0.004  -0.414  1.00  0.00           C  
HETATM   24  C17 UNL     1       7.533   0.219   0.924  1.00  0.00           C  
HETATM   25  C18 UNL     1       8.788   0.675   1.262  1.00  0.00           C  
HETATM   26  O6  UNL     1       9.048   0.860   2.609  1.00  0.00           O  
HETATM   27  C19 UNL     1       8.115   0.612   3.624  1.00  0.00           C  
HETATM   28  C20 UNL     1       9.755   0.940   0.320  1.00  0.00           C  
HETATM   29  O7  UNL     1      11.002   1.397   0.733  1.00  0.00           O  
HETATM   30  C21 UNL     1      11.990   0.414   1.019  1.00  0.00           C  
HETATM   31  C22 UNL     1       9.426   0.732  -1.012  1.00  0.00           C  
HETATM   32  O8  UNL     1      10.378   0.991  -1.981  1.00  0.00           O  
HETATM   33  C23 UNL     1      10.133   0.810  -3.363  1.00  0.00           C  
HETATM   34  C24 UNL     1       8.158   0.271  -1.352  1.00  0.00           C  
HETATM   35  C25 UNL     1       1.190  -1.502  -0.871  1.00  0.00           C  
HETATM   36  C26 UNL     1       0.055  -0.883  -1.606  1.00  0.00           C  
HETATM   37  C27 UNL     1      -8.307  -1.426   1.181  1.00  0.00           C  
HETATM   38  C28 UNL     1      -9.543  -1.202   1.796  1.00  0.00           C  
HETATM   39  O9  UNL     1     -10.108  -2.127   2.662  1.00  0.00           O  
HETATM   40  C29 UNL     1      -9.386  -3.323   2.912  1.00  0.00           C  
HETATM   41  C30 UNL     1     -10.175  -0.012   1.498  1.00  0.00           C  
HETATM   42  O10 UNL     1     -11.400   0.245   2.089  1.00  0.00           O  
HETATM   43  C31 UNL     1     -11.526   0.910   3.339  1.00  0.00           C  
HETATM   44  H1  UNL     1      -8.701   3.334  -0.191  1.00  0.00           H  
HETATM   45  H2  UNL     1     -10.362   3.930  -0.669  1.00  0.00           H  
HETATM   46  H3  UNL     1      -9.566   2.466  -1.467  1.00  0.00           H  
HETATM   47  H4  UNL     1      -7.961   1.346  -0.605  1.00  0.00           H  
HETATM   48  H5  UNL     1      -4.650  -0.818  -2.485  1.00  0.00           H  
HETATM   49  H6  UNL     1      -4.456   0.938  -2.316  1.00  0.00           H  
HETATM   50  H7  UNL     1      -3.714  -1.060  -0.128  1.00  0.00           H  
HETATM   51  H8  UNL     1      -3.447   0.700  -0.092  1.00  0.00           H  
HETATM   52  H9  UNL     1      -2.141   0.627  -2.149  1.00  0.00           H  
HETATM   53  H10 UNL     1      -2.253  -1.138  -2.256  1.00  0.00           H  
HETATM   54  H11 UNL     1      -0.248   1.436  -0.473  1.00  0.00           H  
HETATM   55  H12 UNL     1      -1.596   0.920   0.672  1.00  0.00           H  
HETATM   56  H13 UNL     1       0.214   0.976   1.982  1.00  0.00           H  
HETATM   57  H14 UNL     1       0.013  -0.752   1.661  1.00  0.00           H  
HETATM   58  H15 UNL     1       2.335  -0.188   1.588  1.00  0.00           H  
HETATM   59  H16 UNL     1       2.053   1.297   0.677  1.00  0.00           H  
HETATM   60  H17 UNL     1       3.417   1.025  -0.847  1.00  0.00           H  
HETATM   61  H18 UNL     1       1.845   1.153  -1.588  1.00  0.00           H  
HETATM   62  H19 UNL     1       3.645   0.770  -3.158  1.00  0.00           H  
HETATM   63  H20 UNL     1       2.404  -0.446  -3.354  1.00  0.00           H  
HETATM   64  H21 UNL     1       4.502  -1.516  -3.669  1.00  0.00           H  
HETATM   65  H22 UNL     1       4.029  -2.092  -2.085  1.00  0.00           H  
HETATM   66  H23 UNL     1       6.768   0.009   1.662  1.00  0.00           H  
HETATM   67  H24 UNL     1       7.368   1.452   3.656  1.00  0.00           H  
HETATM   68  H25 UNL     1       8.625   0.591   4.614  1.00  0.00           H  
HETATM   69  H26 UNL     1       7.558  -0.341   3.505  1.00  0.00           H  
HETATM   70  H27 UNL     1      12.613   0.719   1.901  1.00  0.00           H  
HETATM   71  H28 UNL     1      12.606   0.266   0.108  1.00  0.00           H  
HETATM   72  H29 UNL     1      11.505  -0.534   1.329  1.00  0.00           H  
HETATM   73  H30 UNL     1      10.155  -0.268  -3.578  1.00  0.00           H  
HETATM   74  H31 UNL     1       9.152   1.217  -3.671  1.00  0.00           H  
HETATM   75  H32 UNL     1      10.928   1.294  -3.966  1.00  0.00           H  
HETATM   76  H33 UNL     1       7.916   0.112  -2.409  1.00  0.00           H  
HETATM   77  H34 UNL     1       1.745  -2.244  -1.507  1.00  0.00           H  
HETATM   78  H35 UNL     1       0.861  -2.117  -0.002  1.00  0.00           H  
HETATM   79  H36 UNL     1       0.304   0.011  -2.205  1.00  0.00           H  
HETATM   80  H37 UNL     1      -0.383  -1.675  -2.282  1.00  0.00           H  
HETATM   81  H38 UNL     1      -7.792  -2.344   1.393  1.00  0.00           H  
HETATM   82  H39 UNL     1      -8.385  -3.052   3.307  1.00  0.00           H  
HETATM   83  H40 UNL     1      -9.920  -3.972   3.642  1.00  0.00           H  
HETATM   84  H41 UNL     1      -9.213  -3.831   1.951  1.00  0.00           H  
HETATM   85  H42 UNL     1     -12.620   1.171   3.442  1.00  0.00           H  
HETATM   86  H43 UNL     1     -10.948   1.848   3.335  1.00  0.00           H  
HETATM   87  H44 UNL     1     -11.197   0.255   4.153  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3
CONECT    3    4    4   41
CONECT    4    5   47
CONECT    5    6   37   37
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   48   49
CONECT   10   11   50   51
CONECT   11   12   52   53
CONECT   12   13   36
CONECT   13   14   54   55
CONECT   14   15   56   57
CONECT   15   16   58   59
CONECT   16   17   35
CONECT   17   18   60   61
CONECT   18   19   62   63
CONECT   19   20   64   65
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   24   34
CONECT   24   25   66
CONECT   25   26   28   28
CONECT   26   27
CONECT   27   67   68   69
CONECT   28   29   31
CONECT   29   30
CONECT   30   70   71   72
CONECT   31   32   34   34
CONECT   32   33
CONECT   33   73   74   75
CONECT   34   76
CONECT   35   36   77   78
CONECT   36   79   80
CONECT   37   38   81
CONECT   38   39   41   41
CONECT   39   40
CONECT   40   82   83   84
CONECT   41   42
CONECT   42   43
CONECT   43   85   86   87
END

HMDB0251363
     RDKit          3D
Dilazep
 87 89  0  0  0  0  0  0  0  0999 V2000
   -9.7251    3.0391   -0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3240    2.1121    0.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6379    0.9320    0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4157    0.6433    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7310   -0.5290    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4370   -0.8083   -0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8732   -1.8780   -0.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8587    0.1164   -1.0985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165   -0.0181   -1.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4847   -0.1998   -0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989   -0.3097   -1.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0438   -0.5028   -0.7232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809    0.6234    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177    0.2179    1.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7271    0.2367    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0915   -0.5177   -0.4159 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6681    0.3673   -1.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108   -0.1456   -2.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3244   -1.1247   -2.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4793   -0.7060   -2.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8487   -0.4823   -0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -0.6906    0.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1861    0.0040   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5325    0.2190    0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7878    0.6748    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0482    0.8603    2.6092 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1152    0.6120    3.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7552    0.9402    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0015    1.3972    0.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9898    0.4142    1.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4255    0.7317   -1.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    0.9910   -1.9815 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1328    0.8102   -3.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1577    0.2711   -1.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1903   -1.5023   -0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554   -0.8829   -1.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3073   -1.4263    1.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5432   -1.2024    1.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1083   -2.1272    2.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3859   -3.3227    2.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1745   -0.0124    1.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3999    0.2452    2.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5263    0.9096    3.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7013    3.3336   -0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3616    3.9304   -0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5665    2.4663   -1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9610    1.3462   -0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6504   -0.8178   -2.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4556    0.9378   -2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7136   -1.0599   -0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4474    0.7005   -0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407    0.6270   -2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2533   -1.1376   -2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485    1.4357   -0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5959    0.9205    0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2137    0.9761    1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125   -0.7516    1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350   -0.1881    1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0527    1.2969    0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172    1.0247   -0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8445    1.1527   -1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449    0.7700   -3.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037   -0.4460   -3.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5020   -1.5162   -3.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0292   -2.0922   -2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7681    0.0087    1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3680    1.4522    3.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6246    0.5914    4.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5582   -0.3413    3.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6128    0.7189    1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6061    0.2656    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5049   -0.5339    1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1554   -0.2678   -3.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1522    1.2166   -3.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9285    1.2940   -3.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9161    0.1122   -2.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445   -2.2445   -1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8607   -2.1167   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039    0.0112   -2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825   -1.6745   -2.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7917   -2.3440    1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3848   -3.0515    3.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9204   -3.9716    3.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2130   -3.8313    1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6199    1.1706    3.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9477    1.8484    3.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1965    0.2547    4.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 43 87  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Asta C 4898	MeSH
Trimethoxybenzoate, biopropazepan	MeSH
C 4898, Asta	MeSH
Biopropazepan trimethoxybenzoate	MeSH
Cormelian	MeSH
Dilazep dihydrochloride	ChEMBL
3-[4-[3-(3,4,5-Trimethoxybenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 3,4,5-trimethoxybenzoic acid	Generator
4898, Asta C	MeSH
Dilazep	MeSH

Chemical Formula

C₃₁H₄₄N₂O₁₀

Average Molecular Weight

604.697

Monoisotopic Molecular Weight

604.299595625

IUPAC Name

3-{4-[3-(3,4,5-trimethoxybenzoyloxy)propyl]-1,4-diazepan-1-yl}propyl 3,4,5-trimethoxybenzoate

Traditional Name

dilazep

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1OC)C(=O)OCCCN1CCCN(CCCOC(=O)C2=CC(OC)=C(OC)C(OC)=C2)CC1

InChI Identifier

InChI=1S/C31H44N2O10/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4/h18-21H,7-17H2,1-6H3

InChI Key

QVZCXCJXTMIDME-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Gallic acid and derivatives

Alternative Parents

Substituents

Gallic acid or derivatives
M-methoxybenzoic acid or derivatives
P-methoxybenzoic acid or derivatives
Benzoate ester
Anisole
Benzoyl
Phenoxy compound
Phenol ether
Methoxybenzene
1,4-diazepane
Alkyl aryl ether
Diazepane
Dicarboxylic acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Carboxylic acid ester
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Organic oxide
Amine
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Hydrocarbon derivative
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)

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	3.21	ALOGPS
logP	2.88	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	114.46 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	161.64 m³·mol⁻¹	ChemAxon
Polarizability	66.89 Å³	ChemAxon
Number of Rings	3	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]+	225.278	30932474
DeepCCS	[M-H]-	222.883	30932474
DeepCCS	[M-2H]-	255.766	30932474
DeepCCS	[M+Na]+	231.191	30932474
AllCCS	[M+H]+	238.8	32859911
AllCCS	[M+H-H2O]+	237.8	32859911
AllCCS	[M+NH4]+	239.6	32859911
AllCCS	[M+Na]+	239.9	32859911
AllCCS	[M-H]-	229.6	32859911
AllCCS	[M+Na-2H]-	232.6	32859911
AllCCS	[M+HCOO]-	236.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dilazep	COC1=CC(=CC(OC)=C1OC)C(=O)OCCCN1CCCN(CCCOC(=O)C2=CC(OC)=C(OC)C(OC)=C2)CC1	5765.6	Standard polar	33892256
Dilazep	COC1=CC(=CC(OC)=C1OC)C(=O)OCCCN1CCCN(CCCOC(=O)C2=CC(OC)=C(OC)C(OC)=C2)CC1	4481.7	Standard non polar	33892256
Dilazep	COC1=CC(=CC(OC)=C1OC)C(=O)OCCCN1CCCN(CCCOC(=O)C2=CC(OC)=C(OC)C(OC)=C2)CC1	4374.1	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilazep 10V, Positive-QTOF	splash10-0a4i-1013019000-91659d3509c889d899a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilazep 20V, Positive-QTOF	splash10-0f6x-2549011000-471a4eecc17ed21d463b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilazep 40V, Positive-QTOF	splash10-0f6x-6975040000-9fa5cd810dd9a4fe0f73	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilazep 10V, Negative-QTOF	splash10-0udi-0121009000-aeeb2d176c3780e57569	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilazep 20V, Negative-QTOF	splash10-03di-0694042000-23e288c04f1a1747b703	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilazep 40V, Negative-QTOF	splash10-03di-1492030000-14ffaa94a96a4a6cb735	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilazep 10V, Positive-QTOF	splash10-0a4i-0200009000-f2989381ad46e83b51a4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilazep 20V, Positive-QTOF	splash10-0a4i-0603459000-01240ff07e5d46cc8199	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilazep 40V, Positive-QTOF	splash10-053r-0912000000-a8998b7c34a1f2e8ccf8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilazep 10V, Negative-QTOF	splash10-0udi-0020009000-d286b4fbb083ffd95900	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilazep 20V, Negative-QTOF	splash10-0zmu-0010091000-1fabe67e6a31f62aa585	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilazep 40V, Negative-QTOF	splash10-0gb9-2940242000-dc25980d7df51d4a70a2	2021-10-12	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

DB13715

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

Dilazep

METLIN ID

Not Available

PubChem Compound

3074

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 ]

Enzymes

Enzyme Details

1. Equilibrative nucleoside transporter 4

General function:: Involved in nucleoside transmembrane transporter activity
Specific function:: Functions as a polyspecific organic cation transporter, efficiently transporting many organic cations such as monoamine neurotransmitters 1-methyl-4-phenylpyridinium and biogenic amines including serotonin, dopamine, norepinephrine and epinephrine. May play a role in regulating central nervous system homeostasis of monoamine neurotransmitters. May be involved in luminal transport of organic cations in the kidney and seems to use luminal proton gradient to drive organic cation reabsorption. Does not seem to transport nucleoside and nucleoside analogs such as uridine, cytidine, thymidine, adenosine, inosine, guanosine, and azidothymidine. In (PubMed:16873718) adenosine is efficiently transported but in a fashion highly sensitive to extracellular pH, with maximal activity in the pH range 5.5 to 6.5. Glu-206 is essential for the cation selectivity and may function as the charge sensor for cationic substrates. Transport is chloride and sodium-independent but appears to be sensitive to changes in membrane potential. Weakly inhibited by the classical inhibitors of equilibrative nucleoside transport, dipyridamole, dilazep, and nitrobenzylthioinosine. May play a role in the regulation of extracellular adenosine concentrations in cardiac tissues, in particular during ischemia
Gene Name:: SLC29A4
Uniprot ID:: Q7RTT9
Molecular weight:: 58058.0

Enzyme Details

2. Equilibrative nucleoside transporter 2

General function:: Involved in nucleoside transmembrane transporter activity
Specific function:: Mediates equilibrative transport of purine, pyrimidine nucleosides and the purine base hypoxanthine. Less sensitive than SLC29A1 to inhibition by nitrobenzylthioinosine (NBMPR), dipyridamole, dilazep and draflazine
Gene Name:: SLC29A2
Uniprot ID:: Q14542
Molecular weight:: 50112.3

Transporters

Enzyme Details

1. Equilibrative nucleoside transporter 1

General function:: Involved in nucleoside transmembrane transporter activity
Specific function:: Mediates both influx and efflux of nucleosides across the membrane (equilibrative transporter). It is sensitive (ES) to low concentrations of the inhibitor nitrobenzylmercaptopurine riboside (NBMPR) and is sodium-independent. It has a higher affinity for adenosine. Inhibited by dipyridamole and dilazep (anticancer chemotherapeutics drugs)
Gene Name:: SLC29A1
Uniprot ID:: Q99808
Molecular weight:: 50218.8

Showing metabocard for Dilazep (HMDB0251363)

MOL for HMDB0251363 (Dilazep)

3D MOL for HMDB0251363 (Dilazep)

3D SDF for HMDB0251363 (Dilazep)

3D-SDF for HMDB0251363 (Dilazep)

PDB for HMDB0251363 (Dilazep)

3D PDB for HMDB0251363 (Dilazep)

SMILES for HMDB0251363 (Dilazep)

INCHI for HMDB0251363 (Dilazep)

Structure for HMDB0251363 (Dilazep)

3D Structure for HMDB0251363 (Dilazep)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

Enzymes

Transporters