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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2022-03-07 02:51:41 UTC

HMDB ID

HMDB0014626

Secondary Accession Numbers

HMDB14626

Metabolite Identification

Common Name

Gallamine Triethiodide

Description

A synthetic nondepolarizing blocking drug. The actions of gallamine triethiodide are similar to those of tubocurarine, but this agent blocks the cardiac vagus and may cause sinus tachycardia and, occasionally, hypertension and increased cardiac output. It should be used cautiously in patients at risk from increased heart rate but may be preferred for patients with bradycardia. (From AMA Drug Evaluations Annual, 1992, p198)

Structure

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


  Mrv1652306061823312D          

 36 36  0  0  0  0            999 V2000
    9.5019   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5019   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7874   -3.0789    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.3749   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7874   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1999   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7874   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0729   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0729   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3584   -4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3584   -5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6440   -6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295   -7.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150   -6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006   -7.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9295   -5.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6440   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6440   -3.4914    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.6440   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3584   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4690   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8815   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8190   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4065   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 15 26  2  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  CHG  3   3   1  19   1  30   1
M  END

HMDB0014626
     RDKit          3D
Gallamine Triethiodide
 96 96  0  0  0  0  0  0  0  0999 V2000
    7.5178   -2.3837   -1.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0971   -1.9272   -1.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8366   -1.3768   -0.2172 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.2910   -2.2406    0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6441   -1.9711    1.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2348    0.5684    1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794   -1.2399   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914   -0.8737   -1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3359   -0.7446   -1.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049   -1.5555   -0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3495   -3.6689   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9045   -3.1128   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503   -1.7422   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930   -1.1150   -0.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4188   -1.9403    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6037   -1.0463    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8593   -1.6957    0.3538 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.9269   -1.7035    1.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2895   -1.8603    2.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8390   -3.0622   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8071   -3.2540   -1.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8872   -0.8970   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2001   -1.5428   -0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305   -0.9715   -0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053    0.3564   -0.9910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136    1.4028   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2363    2.6929   -0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1688    3.8666    0.0485 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.5310    3.4524    1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315    4.5848    2.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036    4.7800   -0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9379    5.3503   -1.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522    4.4017   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588    5.8841   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6367   -2.6347   -2.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2560   -1.5839   -1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7339   -3.3295   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584   -2.8436   -1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8679   -1.2157   -2.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604   -2.2165    1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1881   -3.2962    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6473   -2.0006    2.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3552   -2.8040    1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1081   -1.0265    1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8160    0.5944   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4449    0.0066   -0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594   -0.1739    2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624    1.2829    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1190    1.1837    1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2005   -0.4381    0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454   -2.2136    0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700    0.0910   -1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792   -1.6571   -2.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212   -3.4271   -0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4339   -4.7304   -0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   -3.6934    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4967   -2.6870   -0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4529   -0.2298    0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6575   -0.5259   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3107   -2.5764    2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9545   -1.0841    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7018   -2.8801    2.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2311   -1.6089    3.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9189   -3.5278    0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6745   -3.6431    0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1313   -4.1096   -1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8092   -3.5628   -1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4751   -2.3881   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4837   -0.5291   -1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0047    0.0143    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0634   -0.8548   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3378   -2.5259    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3313   -1.7584   -1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9387    1.3330    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400    2.6386   -1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953    2.8298   -1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402    2.6723    1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569    3.0309    1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    5.1801    2.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850    5.2105    2.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4879    4.1149    3.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794    5.5353    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1302    4.1392   -0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697    4.9837   -2.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410    6.4610   -1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609    5.0353   -2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6316    4.0625   -1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971    3.9394    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213    6.1805    0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386    6.4319    0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891    6.3149   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 15 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 30 35  1  0
 35 36  1  0
 26 11  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
 12 56  1  0
 13 57  1  0
 14 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  0
 24 74  1  0
 25 75  1  0
 25 76  1  0
 25 77  1  0
 28 78  1  0
 28 79  1  0
 29 80  1  0
 29 81  1  0
 31 82  1  0
 31 83  1  0
 32 84  1  0
 32 85  1  0
 32 86  1  0
 33 87  1  0
 33 88  1  0
 34 89  1  0
 34 90  1  0
 34 91  1  0
 35 92  1  0
 35 93  1  0
 36 94  1  0
 36 95  1  0
 36 96  1  0
M  CHG  3   3   1  19   1  30   1
M  END


  Mrv1652306061823312D          

 36 36  0  0  0  0            999 V2000
    9.5019   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5019   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7874   -3.0789    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.3749   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7874   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1999   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7874   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0729   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0729   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3584   -4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3584   -5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0729   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0729   -6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3584   -7.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6440   -6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295   -7.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150   -6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006   -7.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861   -6.7914    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0716   -6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1986   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736   -7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486   -7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6440   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295   -5.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295   -4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6440   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6440   -3.4914    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.6440   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3584   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4690   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8815   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8190   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4065   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 15 26  2  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  CHG  3   3   1  19   1  30   1
M  END
> <DATABASE_ID>
HMDB0014626

> <DATABASE_NAME>
hmdb

> <SMILES>
CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C30H60N3O3/c1-10-31(11-2,12-3)22-25-34-28-20-19-21-29(35-26-23-32(13-4,14-5)15-6)30(28)36-27-24-33(16-7,17-8)18-9/h19-21H,10-18,22-27H2,1-9H3/q+3

> <INCHI_KEY>
OZLPUNFFCJDMJD-UHFFFAOYSA-N

> <FORMULA>
C30H60N3O3

> <MOLECULAR_WEIGHT>
510.8157

> <EXACT_MASS>
510.463467801

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
63.18177197465275

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{2,3-bis[2-(triethylazaniumyl)ethoxy]phenoxy}ethyl)triethylazanium

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
-7.719572671415237

> <ALOGPS_LOGS>
-8.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
-4.492952460666955

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
189.9831

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.67e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{2,3-bis[2-(triethylammonio)ethoxy]phenoxy}ethyl)triethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014626
     RDKit          3D
Gallamine Triethiodide
 96 96  0  0  0  0  0  0  0  0999 V2000
    7.5178   -2.3837   -1.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0971   -1.9272   -1.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8366   -1.3768   -0.2172 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.2910   -2.2406    0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6441   -1.9711    1.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3986   -0.0485   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2348    0.5684    1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794   -1.2399   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914   -0.8737   -1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3359   -0.7446   -1.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049   -1.5555   -0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565   -2.8978   -0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495   -3.6689   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9045   -3.1128   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503   -1.7422   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930   -1.1150   -0.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4188   -1.9403    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6037   -1.0463    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8593   -1.6957    0.3538 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.9269   -1.7035    1.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2895   -1.8603    2.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8390   -3.0622   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8071   -3.2540   -1.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8872   -0.8970   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2001   -1.5428   -0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305   -0.9715   -0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053    0.3564   -0.9910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136    1.4028   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2363    2.6929   -0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1688    3.8666    0.0485 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.5310    3.4524    1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315    4.5848    2.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036    4.7800   -0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9379    5.3503   -1.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522    4.4017   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588    5.8841   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6367   -2.6347   -2.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2560   -1.5839   -1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7339   -3.3295   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584   -2.8436   -1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8679   -1.2157   -2.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604   -2.2165    1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1881   -3.2962    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6473   -2.0006    2.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3552   -2.8040    1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1081   -1.0265    1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8160    0.5944   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4449    0.0066   -0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594   -0.1739    2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624    1.2829    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1190    1.1837    1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2005   -0.4381    0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454   -2.2136    0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700    0.0910   -1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792   -1.6571   -2.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212   -3.4271   -0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4339   -4.7304   -0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   -3.6934    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4967   -2.6870   -0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678   -2.4256    0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4529   -0.2298    0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6575   -0.5259   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4512   -0.7889    2.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3107   -2.5764    2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9545   -1.0841    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7018   -2.8801    2.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2311   -1.6089    3.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9189   -3.5278    0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6745   -3.6431    0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1313   -4.1096   -1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8092   -3.5628   -1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4751   -2.3881   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4837   -0.5291   -1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0047    0.0143    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0634   -0.8548   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3378   -2.5259    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3313   -1.7584   -1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293    1.2559    0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9387    1.3330    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400    2.6386   -1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953    2.8298   -1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402    2.6723    1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569    3.0309    1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    5.1801    2.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850    5.2105    2.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4879    4.1149    3.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794    5.5353    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1302    4.1392   -0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697    4.9837   -2.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410    6.4610   -1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609    5.0353   -2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6316    4.0625   -1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971    3.9394    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213    6.1805    0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386    6.4319    0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891    6.3149   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 15 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 30 35  1  0
 35 36  1  0
 26 11  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
 12 56  1  0
 13 57  1  0
 14 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  0
 24 74  1  0
 25 75  1  0
 25 76  1  0
 25 77  1  0
 28 78  1  0
 28 79  1  0
 29 80  1  0
 29 81  1  0
 31 82  1  0
 31 83  1  0
 32 84  1  0
 32 85  1  0
 32 86  1  0
 33 87  1  0
 33 88  1  0
 34 89  1  0
 34 90  1  0
 34 91  1  0
 35 92  1  0
 35 93  1  0
 36 94  1  0
 36 95  1  0
 36 96  1  0
M  CHG  3   3   1  19   1  30   1
M  END

HEADER    PROTEIN                                 06-JUN-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-JUN-18         0                                  
HETATM    1  C   UNK     0      17.737  -3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.737  -4.977   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      16.403  -5.747   0.000  0.00  0.00           N+1
HETATM    4  C   UNK     0      15.633  -4.414   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.403  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.173  -7.081   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.403  -8.415   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.069  -6.517   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.069  -8.057   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      13.736  -8.827   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      13.736 -10.367   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.069 -11.137   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.069 -12.677   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.736 -13.447   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.402 -12.677   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.068 -13.447   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.735 -12.677   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.401 -13.447   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       7.067 -12.677   0.000  0.00  0.00           N+1
HETATM   20  C   UNK     0       5.734 -11.907   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.400 -12.677   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.837 -11.344   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.067 -10.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.297 -14.011   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.757 -14.011   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.402 -11.137   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.068 -10.367   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.068  -8.827   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.402  -8.057   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      12.402  -6.517   0.000  0.00  0.00           N+1
HETATM   31  C   UNK     0      12.402  -4.977   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.736  -4.207   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.942  -6.517   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.712  -5.184   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.862  -6.517   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.092  -7.851   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6    8                                             
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7                                                       
CONECT    7    6                                                            
CONECT    8    3    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   26                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22   24                                             
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22                                                            
CONECT   24   19   25                                                       
CONECT   25   24                                                            
CONECT   26   15   11   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   33   35                                             
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34                                                       
CONECT   34   33                                                            
CONECT   35   30   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   72    0
END

COMPND    HMDB0014626
HETATM    1  C1  UNL     1       7.518  -2.384  -1.690  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.097  -1.927  -1.521  1.00  0.00           C  
HETATM    3  N1  UNL     1       5.837  -1.377  -0.217  1.00  0.00           N1+
HETATM    4  C3  UNL     1       6.291  -2.241   0.824  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.644  -1.971   1.371  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.399  -0.048  -0.156  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.235   0.568   1.221  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.379  -1.240  -0.050  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.691  -0.874  -1.313  1.00  0.00           C  
HETATM   10  O1  UNL     1       2.336  -0.745  -1.158  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.305  -1.556  -0.834  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.457  -2.898  -0.590  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.350  -3.669  -0.257  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.904  -3.113  -0.166  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.050  -1.742  -0.417  1.00  0.00           C  
HETATM   16  O2  UNL     1      -2.293  -1.115  -0.343  1.00  0.00           O  
HETATM   17  C14 UNL     1      -3.419  -1.940   0.005  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.604  -1.046   0.018  1.00  0.00           C  
HETATM   19  N2  UNL     1      -5.859  -1.696   0.354  1.00  0.00           N1+
HETATM   20  C16 UNL     1      -5.927  -1.704   1.799  1.00  0.00           C  
HETATM   21  C17 UNL     1      -7.289  -1.860   2.361  1.00  0.00           C  
HETATM   22  C18 UNL     1      -5.839  -3.062  -0.078  1.00  0.00           C  
HETATM   23  C19 UNL     1      -5.807  -3.254  -1.558  1.00  0.00           C  
HETATM   24  C20 UNL     1      -6.887  -0.897  -0.253  1.00  0.00           C  
HETATM   25  C21 UNL     1      -8.200  -1.543  -0.465  1.00  0.00           C  
HETATM   26  C22 UNL     1       0.030  -0.972  -0.746  1.00  0.00           C  
HETATM   27  O3  UNL     1      -0.105   0.356  -0.991  1.00  0.00           O  
HETATM   28  C23 UNL     1      -0.014   1.403  -0.052  1.00  0.00           C  
HETATM   29  C24 UNL     1      -0.236   2.693  -0.801  1.00  0.00           C  
HETATM   30  N3  UNL     1      -0.169   3.867   0.049  1.00  0.00           N1+
HETATM   31  C25 UNL     1      -0.531   3.452   1.383  1.00  0.00           C  
HETATM   32  C26 UNL     1      -0.532   4.585   2.377  1.00  0.00           C  
HETATM   33  C27 UNL     1      -1.204   4.780  -0.403  1.00  0.00           C  
HETATM   34  C28 UNL     1      -0.938   5.350  -1.761  1.00  0.00           C  
HETATM   35  C29 UNL     1       1.152   4.402  -0.047  1.00  0.00           C  
HETATM   36  C30 UNL     1       1.259   5.884  -0.006  1.00  0.00           C  
HETATM   37  H1  UNL     1       7.637  -2.635  -2.785  1.00  0.00           H  
HETATM   38  H2  UNL     1       8.256  -1.584  -1.500  1.00  0.00           H  
HETATM   39  H3  UNL     1       7.734  -3.330  -1.160  1.00  0.00           H  
HETATM   40  H4  UNL     1       5.458  -2.844  -1.619  1.00  0.00           H  
HETATM   41  H5  UNL     1       5.868  -1.216  -2.334  1.00  0.00           H  
HETATM   42  H6  UNL     1       5.560  -2.217   1.686  1.00  0.00           H  
HETATM   43  H7  UNL     1       6.188  -3.296   0.434  1.00  0.00           H  
HETATM   44  H8  UNL     1       7.647  -2.001   2.501  1.00  0.00           H  
HETATM   45  H9  UNL     1       8.355  -2.804   1.094  1.00  0.00           H  
HETATM   46  H10 UNL     1       8.108  -1.026   1.100  1.00  0.00           H  
HETATM   47  H11 UNL     1       5.816   0.594  -0.847  1.00  0.00           H  
HETATM   48  H12 UNL     1       7.445   0.007  -0.522  1.00  0.00           H  
HETATM   49  H13 UNL     1       6.059  -0.174   2.010  1.00  0.00           H  
HETATM   50  H14 UNL     1       5.362   1.283   1.251  1.00  0.00           H  
HETATM   51  H15 UNL     1       7.119   1.184   1.482  1.00  0.00           H  
HETATM   52  H16 UNL     1       4.200  -0.438   0.713  1.00  0.00           H  
HETATM   53  H17 UNL     1       4.045  -2.214   0.314  1.00  0.00           H  
HETATM   54  H18 UNL     1       4.070   0.091  -1.747  1.00  0.00           H  
HETATM   55  H19 UNL     1       3.879  -1.657  -2.095  1.00  0.00           H  
HETATM   56  H20 UNL     1       2.421  -3.427  -0.661  1.00  0.00           H  
HETATM   57  H21 UNL     1       0.434  -4.730  -0.058  1.00  0.00           H  
HETATM   58  H22 UNL     1      -1.785  -3.693   0.092  1.00  0.00           H  
HETATM   59  H23 UNL     1      -3.497  -2.687  -0.815  1.00  0.00           H  
HETATM   60  H24 UNL     1      -3.168  -2.426   0.946  1.00  0.00           H  
HETATM   61  H25 UNL     1      -4.453  -0.230   0.773  1.00  0.00           H  
HETATM   62  H26 UNL     1      -4.657  -0.526  -0.959  1.00  0.00           H  
HETATM   63  H27 UNL     1      -5.451  -0.789   2.182  1.00  0.00           H  
HETATM   64  H28 UNL     1      -5.311  -2.576   2.135  1.00  0.00           H  
HETATM   65  H29 UNL     1      -7.954  -1.084   1.939  1.00  0.00           H  
HETATM   66  H30 UNL     1      -7.702  -2.880   2.326  1.00  0.00           H  
HETATM   67  H31 UNL     1      -7.231  -1.609   3.462  1.00  0.00           H  
HETATM   68  H32 UNL     1      -4.919  -3.528   0.361  1.00  0.00           H  
HETATM   69  H33 UNL     1      -6.675  -3.643   0.379  1.00  0.00           H  
HETATM   70  H34 UNL     1      -5.131  -4.110  -1.838  1.00  0.00           H  
HETATM   71  H35 UNL     1      -6.809  -3.563  -1.970  1.00  0.00           H  
HETATM   72  H36 UNL     1      -5.475  -2.388  -2.136  1.00  0.00           H  
HETATM   73  H37 UNL     1      -6.484  -0.529  -1.231  1.00  0.00           H  
HETATM   74  H38 UNL     1      -7.005   0.014   0.368  1.00  0.00           H  
HETATM   75  H39 UNL     1      -9.063  -0.855  -0.218  1.00  0.00           H  
HETATM   76  H40 UNL     1      -8.338  -2.526   0.042  1.00  0.00           H  
HETATM   77  H41 UNL     1      -8.331  -1.758  -1.551  1.00  0.00           H  
HETATM   78  H42 UNL     1      -0.829   1.256   0.682  1.00  0.00           H  
HETATM   79  H43 UNL     1       0.939   1.333   0.466  1.00  0.00           H  
HETATM   80  H44 UNL     1      -1.240   2.639  -1.269  1.00  0.00           H  
HETATM   81  H45 UNL     1       0.495   2.830  -1.623  1.00  0.00           H  
HETATM   82  H46 UNL     1       0.140   2.672   1.779  1.00  0.00           H  
HETATM   83  H47 UNL     1      -1.557   3.031   1.373  1.00  0.00           H  
HETATM   84  H48 UNL     1      -1.460   5.180   2.368  1.00  0.00           H  
HETATM   85  H49 UNL     1       0.385   5.211   2.308  1.00  0.00           H  
HETATM   86  H50 UNL     1      -0.488   4.115   3.392  1.00  0.00           H  
HETATM   87  H51 UNL     1      -1.479   5.535   0.361  1.00  0.00           H  
HETATM   88  H52 UNL     1      -2.130   4.139  -0.503  1.00  0.00           H  
HETATM   89  H53 UNL     1      -1.670   4.984  -2.540  1.00  0.00           H  
HETATM   90  H54 UNL     1      -1.041   6.461  -1.789  1.00  0.00           H  
HETATM   91  H55 UNL     1       0.061   5.035  -2.169  1.00  0.00           H  
HETATM   92  H56 UNL     1       1.632   4.063  -1.012  1.00  0.00           H  
HETATM   93  H57 UNL     1       1.797   3.939   0.746  1.00  0.00           H  
HETATM   94  H58 UNL     1       2.021   6.180   0.775  1.00  0.00           H  
HETATM   95  H59 UNL     1       0.339   6.432   0.179  1.00  0.00           H  
HETATM   96  H60 UNL     1       1.689   6.315  -0.958  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   40   41
CONECT    3    4    6    8
CONECT    4    5   42   43
CONECT    5   44   45   46
CONECT    6    7   47   48
CONECT    7   49   50   51
CONECT    8    9   52   53
CONECT    9   10   54   55
CONECT   10   11
CONECT   11   12   12   26
CONECT   12   13   56
CONECT   13   14   14   57
CONECT   14   15   58
CONECT   15   16   26   26
CONECT   16   17
CONECT   17   18   59   60
CONECT   18   19   61   62
CONECT   19   20   22   24
CONECT   20   21   63   64
CONECT   21   65   66   67
CONECT   22   23   68   69
CONECT   23   70   71   72
CONECT   24   25   73   74
CONECT   25   75   76   77
CONECT   26   27
CONECT   27   28
CONECT   28   29   78   79
CONECT   29   30   80   81
CONECT   30   31   33   35
CONECT   31   32   82   83
CONECT   32   84   85   86
CONECT   33   34   87   88
CONECT   34   89   90   91
CONECT   35   36   92   93
CONECT   36   94   95   96
END

HMDB0014626
     RDKit          3D
Gallamine Triethiodide
 96 96  0  0  0  0  0  0  0  0999 V2000
    7.5178   -2.3837   -1.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0971   -1.9272   -1.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8366   -1.3768   -0.2172 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.2910   -2.2406    0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6441   -1.9711    1.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3986   -0.0485   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2348    0.5684    1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794   -1.2399   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914   -0.8737   -1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3359   -0.7446   -1.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049   -1.5555   -0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565   -2.8978   -0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495   -3.6689   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9045   -3.1128   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503   -1.7422   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930   -1.1150   -0.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4188   -1.9403    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6037   -1.0463    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8593   -1.6957    0.3538 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.9269   -1.7035    1.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2895   -1.8603    2.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8390   -3.0622   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8071   -3.2540   -1.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8872   -0.8970   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2001   -1.5428   -0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305   -0.9715   -0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053    0.3564   -0.9910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136    1.4028   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2363    2.6929   -0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1688    3.8666    0.0485 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.5310    3.4524    1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315    4.5848    2.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036    4.7800   -0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9379    5.3503   -1.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522    4.4017   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588    5.8841   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6367   -2.6347   -2.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2560   -1.5839   -1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7339   -3.3295   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584   -2.8436   -1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8679   -1.2157   -2.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604   -2.2165    1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1881   -3.2962    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6473   -2.0006    2.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3552   -2.8040    1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1081   -1.0265    1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8160    0.5944   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4449    0.0066   -0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594   -0.1739    2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624    1.2829    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1190    1.1837    1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2005   -0.4381    0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454   -2.2136    0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700    0.0910   -1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792   -1.6571   -2.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212   -3.4271   -0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4339   -4.7304   -0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   -3.6934    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4967   -2.6870   -0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678   -2.4256    0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4529   -0.2298    0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6575   -0.5259   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4512   -0.7889    2.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3107   -2.5764    2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9545   -1.0841    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7018   -2.8801    2.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2311   -1.6089    3.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9189   -3.5278    0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6745   -3.6431    0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1313   -4.1096   -1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8092   -3.5628   -1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4751   -2.3881   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4837   -0.5291   -1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0047    0.0143    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0634   -0.8548   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3378   -2.5259    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3313   -1.7584   -1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293    1.2559    0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9387    1.3330    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400    2.6386   -1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953    2.8298   -1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402    2.6723    1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569    3.0309    1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    5.1801    2.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850    5.2105    2.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4879    4.1149    3.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794    5.5353    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1302    4.1392   -0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697    4.9837   -2.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410    6.4610   -1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609    5.0353   -2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6316    4.0625   -1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971    3.9394    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213    6.1805    0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386    6.4319    0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891    6.3149   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 15 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 30 35  1  0
 35 36  1  0
 26 11  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
 12 56  1  0
 13 57  1  0
 14 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  0
 24 74  1  0
 25 75  1  0
 25 76  1  0
 25 77  1  0
 28 78  1  0
 28 79  1  0
 29 80  1  0
 29 81  1  0
 31 82  1  0
 31 83  1  0
 32 84  1  0
 32 85  1  0
 32 86  1  0
 33 87  1  0
 33 88  1  0
 34 89  1  0
 34 90  1  0
 34 91  1  0
 35 92  1  0
 35 93  1  0
 36 94  1  0
 36 95  1  0
 36 96  1  0
M  CHG  3   3   1  19   1  30   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Gallamine triethochloride	HMDB
Gallamonium iodide	HMDB
Iodide, gallamine triethyl	HMDB
Triethochloride, gallamine	HMDB
Iodide, gallamonium	HMDB
Triethiodide, gallamine	HMDB
Triethyl iodide, gallamine	HMDB
Flaxedil	HMDB
Gallamine triethyl iodide	HMDB
Gallamine triethiodide	MeSH
Gallamine	MeSH

Chemical Formula

C₃₀H₆₀N₃O₃

Average Molecular Weight

510.8157

Monoisotopic Molecular Weight

510.463467801

IUPAC Name

(2-{2,3-bis[2-(triethylazaniumyl)ethoxy]phenoxy}ethyl)triethylazanium

Traditional Name

(2-{2,3-bis[2-(triethylammonio)ethoxy]phenoxy}ethyl)triethylazanium

CAS Registry Number

65-29-2

SMILES

CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC

InChI Identifier

InChI=1S/C30H60N3O3/c1-10-31(11-2,12-3)22-25-34-28-20-19-21-29(35-26-23-32(13-4,14-5)15-6)30(28)36-27-24-33(16-7,17-8)18-9/h19-21H,10-18,22-27H2,1-9H3/q+3

InChI Key

OZLPUNFFCJDMJD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Quaternary ammonium salt
Tetraalkylammonium salt
Ether
Organic salt
Organic nitrogen compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Amine
Organic cation
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Cytoplasm (HMDB: HMDB0014626)
Membrane (HMDB: HMDB0014626)

Source

Exogenous

Exogenous (HMDB: HMDB0014626)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	147.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	4.6e-06 g/L	Not Available
LogP	3.5	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.6e-06 g/L	ALOGPS
logP	2.01	ALOGPS
logP	-7.7	ChemAxon
logS	-9	ALOGPS
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	27.69 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	189.98 m³·mol⁻¹	ChemAxon
Polarizability	63.18 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	225.555	30932474
DeepCCS	[M-H]-	223.197	30932474
DeepCCS	[M-2H]-	256.084	30932474
DeepCCS	[M+Na]+	231.649	30932474
AllCCS	[M+H]+	232.1	32859911
AllCCS	[M+H-H2O]+	230.9	32859911
AllCCS	[M+NH4]+	233.2	32859911
AllCCS	[M+Na]+	233.5	32859911
AllCCS	[M-H]-	223.4	32859911
AllCCS	[M+Na-2H]-	223.7	32859911
AllCCS	[M+HCOO]-	224.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.56 minutes	32390414
Predicted by Siyang on May 30, 2022	19.3731 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.51 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	50.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2893.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	186.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	275.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	151.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	153.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1017.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	722.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	93.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1390.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	680.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2074.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	562.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	393.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	110.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	345.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gallamine Triethiodide	CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC	3625.3	Standard polar	33892256
Gallamine Triethiodide	CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC	3003.6	Standard non polar	33892256
Gallamine Triethiodide	CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC	3389.6	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Gallamine Triethiodide 30V, Positive-QTOF	splash10-000i-9000000000-c9ab45254f0843e21bf0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Gallamine Triethiodide 40V, Positive-QTOF	splash10-000i-9000000000-10c430158ee0642a857d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Gallamine Triethiodide 20V, Positive-QTOF	splash10-000i-9100000000-e6a14a2af8e7d6814d47	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Gallamine Triethiodide 10V, Positive-QTOF	splash10-00di-3930000000-d4aebddce1b3977a3908	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Gallamine Triethiodide 50V, Positive-QTOF	splash10-000i-9000000000-e0a8eef1dd0aa5f80c72	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Gallamine Triethiodide 30V, Positive-QTOF	splash10-000i-9000000000-4c0491cb6eec1ebe0894	2021-09-20	HMDB team, MONA	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00483	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00483	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3450

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

Not Available

Enzymes

Enzyme Details

1. Acetylcholinesterase

General function:: Involved in carboxylesterase activity
Specific function:: Terminates signal transduction at the neuromuscular junction by rapid hydrolysis of the acetylcholine released into the synaptic cleft. Role in neuronal apoptosis.
Gene Name:: ACHE
Uniprot ID:: P22303
Molecular weight:: 67795.525

References

Radic Z, Taylor P: The influence of peripheral site ligands on the reaction of symmetric and chiral organophosphates with wildtype and mutant acetylcholinesterases. Chem Biol Interact. 1999 May 14;119-120:111-7. [PubMed:10421444 ]
Radic Z, Taylor P: Peripheral site ligands accelerate inhibition of acetylcholinesterase by neutral organophosphates. J Appl Toxicol. 2001 Dec;21 Suppl 1:S13-4. [PubMed:11920914 ]
Robaire B, Kato G: Effects of edrophonium, eserine, decamethonium, d-tubocurarine, and gallamine on the kinetics of membrane-bound and solubilized eel acetylcholinesterase. Mol Pharmacol. 1975 Nov;11(6):722-34. [PubMed:1207670 ]
Seto Y, Shinohara T: Structure-activity relationship of reversible cholinesterase inhibitors including paraquat. Arch Toxicol. 1988 Aug;62(1):37-40. [PubMed:3190453 ]
Bourgeois JP, Betz H, Changuex JP: [Effects of chronic paralysis of chick embryo by flaxedil on the development of the neuromuscular junction]. C R Acad Sci Hebd Seances Acad Sci D. 1978 Mar 13;286(10):773-6. [PubMed:417864 ]
Elsinghorst PW, Cieslik JS, Mohr K, Trankle C, Gutschow M: First gallamine-tacrine hybrid: design and characterization at cholinesterases and the M2 muscarinic receptor. J Med Chem. 2007 Nov 15;50(23):5685-95. Epub 2007 Oct 18. [PubMed:17944454 ]

Enzyme Details

2. Muscarinic acetylcholine receptor M2

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: The muscarinic acetylcholine receptor mediates various cellular responses, including inhibition of adenylate cyclase, breakdown of phosphoinositides and modulation of potassium channels through the action of G proteins. Primary transducing effect is adenylate cyclase inhibition
Gene Name:: CHRM2
Uniprot ID:: P08172
Molecular weight:: 51714.6

References

Huang XP, Prilla S, Mohr K, Ellis J: Critical amino acid residues of the common allosteric site on the M2 muscarinic acetylcholine receptor: more similarities than differences between the structurally divergent agents gallamine and bis(ammonio)alkane-type hexamethylene-bis-[dimethyl-(3-phthalimidopropyl)ammonium]dibromide. Mol Pharmacol. 2005 Sep;68(3):769-78. Epub 2005 Jun 3. [PubMed:15937215 ]
De Vries B, Roffel AF, Kooistra JM, Meurs H, Zaagsma J: Effects of fenoterol on beta-adrenoceptor and muscarinic M2 receptor function in bovine tracheal smooth muscle. Eur J Pharmacol. 2001 May 11;419(2-3):253-9. [PubMed:11426849 ]
Cembala TM, Forde SC, Appadu BL, Lambert DG: Allosteric interaction of the neuromuscular blockers vecuronium and pancuronium with recombinant human muscarinic M2 receptors. Eur J Pharmacol. 2007 Aug 13;569(1-2):37-40. Epub 2007 May 22. [PubMed:17588565 ]
Ten Berge RE, Krikke M, Teisman AC, Roffel AF, Zaagsma J: Dysfunctional muscarinic M2 autoreceptors in vagally induced bronchoconstriction of conscious guinea pigs after the early allergic reaction. Eur J Pharmacol. 1996 Dec 27;318(1):131-9. [PubMed:9007524 ]
Spina D, Minshall E, Goldie RG, Page CP: The effect of allosteric antagonists in modulating muscarinic M2-receptor function in guinea-pig isolated trachea. Br J Pharmacol. 1994 Jul;112(3):901-5. [PubMed:7522861 ]
Redka DS, Pisterzi LF, Wells JW: Binding of orthosteric ligands to the allosteric site of the M(2) muscarinic cholinergic receptor. Mol Pharmacol. 2008 Sep;74(3):834-43. doi: 10.1124/mol.108.048074. Epub 2008 Jun 13. [PubMed:18552124 ]
Maier-Peuschel M, Frolich N, Dees C, Hommers LG, Hoffmann C, Nikolaev VO, Lohse MJ: A fluorescence resonance energy transfer-based M2 muscarinic receptor sensor reveals rapid kinetics of allosteric modulation. J Biol Chem. 2010 Mar 19;285(12):8793-800. doi: 10.1074/jbc.M109.098517. Epub 2010 Jan 18. [PubMed:20083608 ]
Ehlert FJ, Griffin MT: Two-state models and the analysis of the allosteric effect of gallamine at the M2 muscarinic receptor. J Pharmacol Exp Ther. 2008 Jun;325(3):1039-60. doi: 10.1124/jpet.108.136960. Epub 2008 Feb 27. [PubMed:18305010 ]
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Enzyme Details

3. Neuronal acetylcholine receptor subunit alpha-2

General function:: Involved in extracellular ligand-gated ion channel activity
Specific function:: After binding acetylcholine, the AChR responds by an extensive change in conformation that affects all subunits and leads to opening of an ion-conducting channel across the plasma membrane
Gene Name:: CHRNA2
Uniprot ID:: Q15822
Molecular weight:: 59764.8

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Aoshima H, Inoue Y, Hori K: Inhibition of ionotropic neurotransmitter receptors by antagonists: strategy to estimate the association and the dissociation rate constant of antagonists with very strong affinity to the receptors. J Biochem. 1992 Oct;112(4):495-502. [PubMed:1337082 ]

Showing metabocard for Gallamine Triethiodide (HMDB0014626)

MOL for HMDB0014626 (Gallamine Triethiodide)

3D MOL for HMDB0014626 (Gallamine Triethiodide)

3D SDF for HMDB0014626 (Gallamine Triethiodide)

3D-SDF for HMDB0014626 (Gallamine Triethiodide)

PDB for HMDB0014626 (Gallamine Triethiodide)

3D PDB for HMDB0014626 (Gallamine Triethiodide)

SMILES for HMDB0014626 (Gallamine Triethiodide)

INCHI for HMDB0014626 (Gallamine Triethiodide)

Structure for HMDB0014626 (Gallamine Triethiodide)

3D Structure for HMDB0014626 (Gallamine Triethiodide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra

Enzymes

References

References

References