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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (4)transporters (1) Show 5 proteins XML

enzymes (4)transporters (1) Show 5 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:51:59 UTC

HMDB ID

HMDB0015430

Secondary Accession Numbers

HMDB15430

Metabolite Identification

Common Name

Pancuronium

Description

Pancuronium is only found in individuals that have used or taken this drug. It is a bis-quaternary steroid that is a competitive nicotinic antagonist. As a neuromuscular blocking agent it is more potent than curare but has less effect on the circulatory system and on histamine release.Nondepolarizing neuromuscular blocking agents inhibit neuromuscular transmission by competing with acetylcholine for the cholinergic receptors of the motor end plate, thereby reducing the response of the end plate to acetylcholine. This type of neuromuscular block is usually antagonized by anticholinesterase agents.

Structure

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


  Mrv0541 02231215232D          

 45 50  0  0  0  0            999 V2000
    1.3066   -0.3186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5985   -0.7259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3173    0.5029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7337   -0.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133   -0.3081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5985   -1.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361    0.9065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6126    0.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350    1.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442    0.4851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8321   -0.7153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1062    0.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204   -1.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    1.8271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631    0.8924    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8357   -1.5474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5474   -0.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7968    0.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739    2.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1713    0.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702    1.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4667   -0.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474   -1.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2591   -0.7153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6516    1.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3846    3.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8901    0.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    2.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2591   -1.5474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0630   -0.1806    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9007    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780   -1.9582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594    0.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747   -0.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017    0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780   -2.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747    1.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4900   -0.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6933   -3.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2591   -3.1975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4865    0.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2924   -1.1367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843    0.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310   -1.0977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428   -2.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  1  0  0  0
 10 15  1  1  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  1  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  2  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  1  0  0  0
 27 31  1  0  0  0  0
 29 32  1  6  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  2  0  0  0  0
 37 41  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 13 16  1  0  0  0  0
 24 29  1  0  0  0  0
 28 31  1  0  0  0  0
 38 41  1  0  0  0  0
  1 42  1  6  0  0  0
  2 43  1  1  0  0  0
  5 44  1  6  0  0  0
 16 45  1  6  0  0  0
M  CHG  2  15   1  30   1
M  END

HMDB0015430
     RDKit          3D
Pancuronium
101106  0  0  0  0  0  0  0  0999 V2000
    8.0709   -1.7403   -1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6582   -1.3946   -1.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2092   -1.3022   -2.9256 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7925   -1.1626   -0.6995 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4695   -0.8384   -0.9585 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6310   -2.0433   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390   -1.6040   -0.1723 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2824   -2.8017   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036   -2.3333    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053   -1.2644   -0.4089 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3549   -0.1390   -0.7405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2577    0.7982   -1.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163    1.2996   -1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923    0.1475   -0.9943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7185   -0.7406   -2.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665   -0.5841    0.1431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8568   -1.3228    0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7533   -0.0954    1.0424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9581   -0.4054    1.6845 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.4446   -1.7423    1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6789   -0.5358    3.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4662    0.7730    3.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6740    1.6958    3.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6871    0.9245    2.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0187    0.5354    1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7846    0.5299   -0.3068 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8287   -0.0050   -1.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8112    0.7763   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8525    0.0550   -2.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7548    2.0190   -1.5835 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7166   -0.5613   -1.1209 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7386   -1.1400   -2.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101    0.6877   -1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081    0.3525   -0.2889 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7314    1.5167   -0.2738 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.1272    1.9600   -1.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9204    1.3545    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5576    0.8271    1.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6171    1.7729    2.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4929    2.2578    1.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0161    2.6235    0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6850   -0.8214   -1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1547   -2.2829   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4384   -2.3973   -2.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8002   -2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702   -2.8589   -1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0903   -2.4294    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1102   -3.0734   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2450   -2.0394    1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837   -3.2140    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8688   -1.7309   -1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4498    0.4583    0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4135    1.7074   -1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4757    1.9826   -0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0046    1.9073   -2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6996   -0.4340   -2.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8465   -1.8103   -1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
  2  4  1  0
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  5  6  1  0
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  7  8  1  0
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 18 19  1  0
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 19 21  1  0
 21 22  1  0
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 23 24  1  0
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 18 26  1  0
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 11 31  1  0
 31 32  1  6
 31 33  1  0
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 31  7  1  0
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 34 88  1  1
 36 89  1  0
 36 90  1  0
 36 91  1  0
 37 92  1  0
 37 93  1  0
 38 94  1  0
 38 95  1  0
 39 96  1  0
 39 97  1  0
 40 98  1  0
 40 99  1  0
 41100  1  0
 41101  1  0
M  CHG  2  19   1  35   1
M  END


  Mrv0541 02231215232D          

 45 50  0  0  0  0            999 V2000
    1.3066   -0.3186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5985   -0.7259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3173    0.5029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7337   -0.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133   -0.3081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5985   -1.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361    0.9065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6126    0.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350    1.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442    0.4851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8321   -0.7153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1062    0.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204   -1.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    1.8271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631    0.8924    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8357   -1.5474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5474   -0.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7968    0.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739    2.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1713    0.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702    1.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4667   -0.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474   -1.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2591   -0.7153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6516    1.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3846    3.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8901    0.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    2.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2591   -1.5474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0630   -0.1806    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9007    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780   -1.9582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594    0.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747   -0.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017    0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780   -2.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747    1.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4900   -0.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6933   -3.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2591   -3.1975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4865    0.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2924   -1.1367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843    0.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310   -1.0977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428   -2.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  1  0  0  0
 10 15  1  1  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  1  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  2  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  1  0  0  0
 27 31  1  0  0  0  0
 29 32  1  6  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  2  0  0  0  0
 37 41  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 13 16  1  0  0  0  0
 24 29  1  0  0  0  0
 28 31  1  0  0  0  0
 38 41  1  0  0  0  0
  1 42  1  6  0  0  0
  2 43  1  1  0  0  0
  5 44  1  6  0  0  0
 16 45  1  6  0  0  0
M  CHG  2  15   1  30   1
M  END
> <DATABASE_ID>
HMDB0015430

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)[N+]1(C)CCCCC1)[N+]1(C)CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C35H60N2O4/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36/h26-33H,7-23H2,1-6H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1

> <INCHI_KEY>
GVEAYVLWDAFXET-XGHATYIMSA-N

> <FORMULA>
C35H60N2O4

> <MOLECULAR_WEIGHT>
572.8619

> <EXACT_MASS>
572.455308418

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
69.43855177415892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5,14-bis(acetyloxy)-2,15-dimethyl-13-(1-methylpiperidin-1-ium-1-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-4-yl]-1-methylpiperidin-1-ium

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
-3.2702474632768244

> <ALOGPS_LOGS>
-8.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
-6.717408202028832

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
185.22199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.08e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pancuronium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015430
     RDKit          3D
Pancuronium
101106  0  0  0  0  0  0  0  0999 V2000
    8.0709   -1.7403   -1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6582   -1.3946   -1.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2092   -1.3022   -2.9256 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7925   -1.1626   -0.6995 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4695   -0.8384   -0.9585 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6310   -2.0433   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390   -1.6040   -0.1723 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2824   -2.8017   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036   -2.3333    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053   -1.2644   -0.4089 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3549   -0.1390   -0.7405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2577    0.7982   -1.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163    1.2996   -1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923    0.1475   -0.9943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7185   -0.7406   -2.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665   -0.5841    0.1431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8568   -1.3228    0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7533   -0.0954    1.0424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9581   -0.4054    1.6845 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.4446   -1.7423    1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6789   -0.5358    3.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4662    0.7730    3.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6740    1.6958    3.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6871    0.9245    2.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0187    0.5354    1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7846    0.5299   -0.3068 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8287   -0.0050   -1.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8112    0.7763   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8525    0.0550   -2.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7548    2.0190   -1.5835 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7166   -0.5613   -1.1209 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7386   -1.1400   -2.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101    0.6877   -1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081    0.3525   -0.2889 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7314    1.5167   -0.2738 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.1272    1.9600   -1.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9204    1.3545    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5576    0.8271    1.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6171    1.7729    2.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4929    2.2578    1.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0161    2.6235    0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6850   -0.8214   -1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1547   -2.2829   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4384   -2.3973   -2.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8002   -2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702   -2.8589   -1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0903   -2.4294    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290   -1.2493    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464   -3.6293    0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102   -3.0734   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2450   -2.0394    1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837   -3.2140    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8688   -1.7309   -1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4498    0.4583    0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4135    1.7074   -1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2305    0.4052   -2.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4757    1.9826   -0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0046    1.9073   -2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6996   -0.4340   -2.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8465   -1.8103   -1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9731   -0.6451   -2.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3944   -1.9579    0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175   -1.8572    1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1039    0.5658    1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7186   -2.5014    1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5989   -1.8253    0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3852   -1.9203    1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7492   -1.1299    3.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4864   -1.0780    3.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3541    0.5435    4.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5787    1.3311    3.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4089    2.6056    3.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0954    1.9824    4.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1386    0.0821    3.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4903    1.6620    2.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8258    0.0806    0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6047    1.4639    1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894    1.6426   -0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6827   -0.2633   -1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2964    0.6904   -3.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4566   -0.8726   -2.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6980   -1.4064   -2.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1014   -0.3535   -3.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123   -2.0740   -2.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9394    0.9832   -2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811    1.5395   -0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257    0.1240    0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1471    2.3607   -1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653    1.1538   -2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4574    2.7962   -1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2969    2.4072    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7405    0.8360    0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5200    0.8592    2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530   -0.2243    1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2044    2.6570    2.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2467    1.2890    3.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170    1.6105    1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1486    3.2343    2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8200    3.3991    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3041    3.1232   -0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  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  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 18 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 11 31  1  0
 31 32  1  6
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 34  5  1  0
 41 35  1  0
 31  7  1  0
 16 10  1  0
 25 19  1  0
 26 14  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  5 45  1  6
  6 46  1  0
  6 47  1  0
  7 48  1  1
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  6
 11 54  1  1
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 15 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  1
 17 63  1  0
 17 64  1  0
 18 65  1  1
 20 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  0
 24 76  1  0
 25 77  1  0
 25 78  1  0
 26 79  1  1
 29 80  1  0
 29 81  1  0
 29 82  1  0
 32 83  1  0
 32 84  1  0
 32 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  1
 36 89  1  0
 36 90  1  0
 36 91  1  0
 37 92  1  0
 37 93  1  0
 38 94  1  0
 38 95  1  0
 39 96  1  0
 39 97  1  0
 40 98  1  0
 40 99  1  0
 41100  1  0
 41101  1  0
M  CHG  2  19   1  35   1
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       2.439  -0.595   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.117  -1.355   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.459   0.939   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.103  -0.628   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.211  -0.575   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.117  -2.895   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.801   1.692   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.144   1.725   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.492   2.406   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.123   0.906   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.553  -1.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.198   0.958   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.225  -3.662   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.893   3.411   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       6.464   1.666   0.000  0.00  0.00           N+1
HETATM   16  C   UNK     0      -1.560  -2.888   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.888  -0.569   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.487   0.145   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.565   4.204   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.786   0.872   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.478   3.199   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.471  -0.165   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.888  -3.655   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.217  -1.335   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.216   3.444   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.585   5.744   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.128   1.626   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.819   3.959   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.217  -2.888   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      -5.718  -0.337   0.000  0.00  0.00           N+1
HETATM   31  C   UNK     0       9.148   3.166   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.559  -3.655   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.711   1.196   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.046  -1.110   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.297   0.767   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.559  -5.195   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.046   1.970   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.381  -0.344   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.894  -5.969   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.217  -5.969   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -8.375   1.196   0.000  0.00  0.00           C+0
HETATM   42  H   UNK     0       2.412  -2.122   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.091   0.535   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.245  -2.049   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.573  -4.534   0.000  0.00  0.00           H+0
CONECT    1    2    3    4   42                                             
CONECT    2    1    5    6   43                                             
CONECT    3    1    7    8    9                                             
CONECT    4    1   10                                                       
CONECT    5    2   11   12   44                                             
CONECT    6    2   13                                                       
CONECT    7    3   14   10                                                  
CONECT    8    3   12                                                       
CONECT    9    3                                                            
CONECT   10    4   15    7                                                  
CONECT   11    5   16   17   18                                             
CONECT   12    5    8                                                       
CONECT   13    6   16                                                       
CONECT   14    7   19                                                       
CONECT   15   10   20   21   22                                             
CONECT   16   11   23   13   45                                             
CONECT   17   11   24                                                       
CONECT   18   11                                                            
CONECT   19   14   25   26                                                  
CONECT   20   15   27                                                       
CONECT   21   15   28                                                       
CONECT   22   15                                                            
CONECT   23   16   29                                                       
CONECT   24   17   30   29                                                  
CONECT   25   19                                                            
CONECT   26   19                                                            
CONECT   27   20   31                                                       
CONECT   28   21   31                                                       
CONECT   29   23   32   24                                                  
CONECT   30   24   33   34   35                                             
CONECT   31   27   28                                                       
CONECT   32   29   36                                                       
CONECT   33   30   37                                                       
CONECT   34   30   38                                                       
CONECT   35   30                                                            
CONECT   36   32   39   40                                                  
CONECT   37   33   41                                                       
CONECT   38   34   41                                                       
CONECT   39   36                                                            
CONECT   40   36                                                            
CONECT   41   37   38                                                       
CONECT   42    1                                                            
CONECT   43    2                                                            
CONECT   44    5                                                            
CONECT   45   16                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

COMPND    HMDB0015430
HETATM    1  C1  UNL     1       8.071  -1.740  -1.454  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.658  -1.395  -1.756  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.209  -1.302  -2.926  1.00  0.00           O  
HETATM    4  O2  UNL     1       5.793  -1.163  -0.700  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.470  -0.838  -0.959  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.631  -2.043  -0.498  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.239  -1.604  -0.172  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.282  -2.802  -0.257  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.004  -2.333   0.425  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.605  -1.264  -0.409  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.355  -0.139  -0.741  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.258   0.798  -1.745  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.616   1.300  -1.350  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.492   0.148  -0.994  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.719  -0.741  -2.175  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.767  -0.584   0.143  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.857  -1.323   0.782  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.753  -0.095   1.042  1.00  0.00           C  
HETATM   19  N1  UNL     1      -4.958  -0.405   1.685  1.00  0.00           N1+
HETATM   20  C17 UNL     1      -5.445  -1.742   1.297  1.00  0.00           C  
HETATM   21  C18 UNL     1      -4.679  -0.536   3.121  1.00  0.00           C  
HETATM   22  C19 UNL     1      -4.466   0.773   3.803  1.00  0.00           C  
HETATM   23  C20 UNL     1      -5.674   1.696   3.632  1.00  0.00           C  
HETATM   24  C21 UNL     1      -6.687   0.924   2.840  1.00  0.00           C  
HETATM   25  C22 UNL     1      -6.019   0.535   1.525  1.00  0.00           C  
HETATM   26  C23 UNL     1      -3.785   0.530  -0.307  1.00  0.00           C  
HETATM   27  O3  UNL     1      -4.829  -0.005  -1.063  1.00  0.00           O  
HETATM   28  C24 UNL     1      -5.811   0.776  -1.697  1.00  0.00           C  
HETATM   29  C25 UNL     1      -6.852   0.055  -2.462  1.00  0.00           C  
HETATM   30  O4  UNL     1      -5.755   2.019  -1.584  1.00  0.00           O  
HETATM   31  C26 UNL     1       1.717  -0.561  -1.121  1.00  0.00           C  
HETATM   32  C27 UNL     1       1.739  -1.140  -2.520  1.00  0.00           C  
HETATM   33  C28 UNL     1       2.610   0.688  -1.032  1.00  0.00           C  
HETATM   34  C29 UNL     1       3.908   0.353  -0.289  1.00  0.00           C  
HETATM   35  N2  UNL     1       4.731   1.517  -0.274  1.00  0.00           N1+
HETATM   36  C30 UNL     1       5.127   1.960  -1.583  1.00  0.00           C  
HETATM   37  C31 UNL     1       5.920   1.355   0.555  1.00  0.00           C  
HETATM   38  C32 UNL     1       5.558   0.827   1.925  1.00  0.00           C  
HETATM   39  C33 UNL     1       4.617   1.773   2.588  1.00  0.00           C  
HETATM   40  C34 UNL     1       3.493   2.258   1.722  1.00  0.00           C  
HETATM   41  C35 UNL     1       4.016   2.624   0.354  1.00  0.00           C  
HETATM   42  H1  UNL     1       8.685  -0.821  -1.354  1.00  0.00           H  
HETATM   43  H2  UNL     1       8.155  -2.283  -0.488  1.00  0.00           H  
HETATM   44  H3  UNL     1       8.438  -2.397  -2.267  1.00  0.00           H  
HETATM   45  H4  UNL     1       4.269  -0.800  -2.071  1.00  0.00           H  
HETATM   46  H5  UNL     1       3.670  -2.859  -1.221  1.00  0.00           H  
HETATM   47  H6  UNL     1       4.090  -2.429   0.448  1.00  0.00           H  
HETATM   48  H7  UNL     1       2.129  -1.249   0.894  1.00  0.00           H  
HETATM   49  H8  UNL     1       1.746  -3.629   0.348  1.00  0.00           H  
HETATM   50  H9  UNL     1       1.110  -3.073  -1.296  1.00  0.00           H  
HETATM   51  H10 UNL     1       0.245  -2.039   1.450  1.00  0.00           H  
HETATM   52  H11 UNL     1      -0.684  -3.214   0.403  1.00  0.00           H  
HETATM   53  H12 UNL     1      -0.869  -1.731  -1.403  1.00  0.00           H  
HETATM   54  H13 UNL     1       0.450   0.458   0.216  1.00  0.00           H  
HETATM   55  H14 UNL     1       0.414   1.707  -1.774  1.00  0.00           H  
HETATM   56  H15 UNL     1      -0.230   0.405  -2.785  1.00  0.00           H  
HETATM   57  H16 UNL     1      -1.476   1.983  -0.482  1.00  0.00           H  
HETATM   58  H17 UNL     1      -2.005   1.907  -2.181  1.00  0.00           H  
HETATM   59  H18 UNL     1      -3.700  -0.434  -2.644  1.00  0.00           H  
HETATM   60  H19 UNL     1      -2.846  -1.810  -1.916  1.00  0.00           H  
HETATM   61  H20 UNL     1      -1.973  -0.645  -2.969  1.00  0.00           H  
HETATM   62  H21 UNL     1      -1.443   0.245   0.839  1.00  0.00           H  
HETATM   63  H22 UNL     1      -3.394  -1.958   0.045  1.00  0.00           H  
HETATM   64  H23 UNL     1      -2.617  -1.857   1.702  1.00  0.00           H  
HETATM   65  H24 UNL     1      -3.104   0.566   1.689  1.00  0.00           H  
HETATM   66  H25 UNL     1      -4.719  -2.501   1.705  1.00  0.00           H  
HETATM   67  H26 UNL     1      -5.599  -1.825   0.223  1.00  0.00           H  
HETATM   68  H27 UNL     1      -6.385  -1.920   1.859  1.00  0.00           H  
HETATM   69  H28 UNL     1      -3.749  -1.130   3.234  1.00  0.00           H  
HETATM   70  H29 UNL     1      -5.486  -1.078   3.647  1.00  0.00           H  
HETATM   71  H30 UNL     1      -4.354   0.544   4.891  1.00  0.00           H  
HETATM   72  H31 UNL     1      -3.579   1.331   3.513  1.00  0.00           H  
HETATM   73  H32 UNL     1      -5.409   2.606   3.046  1.00  0.00           H  
HETATM   74  H33 UNL     1      -6.095   1.982   4.632  1.00  0.00           H  
HETATM   75  H34 UNL     1      -7.139   0.082   3.360  1.00  0.00           H  
HETATM   76  H35 UNL     1      -7.490   1.662   2.549  1.00  0.00           H  
HETATM   77  H36 UNL     1      -6.826   0.081   0.918  1.00  0.00           H  
HETATM   78  H37 UNL     1      -5.605   1.464   1.109  1.00  0.00           H  
HETATM   79  H38 UNL     1      -3.889   1.643  -0.304  1.00  0.00           H  
HETATM   80  H39 UNL     1      -7.683  -0.263  -1.777  1.00  0.00           H  
HETATM   81  H40 UNL     1      -7.296   0.690  -3.258  1.00  0.00           H  
HETATM   82  H41 UNL     1      -6.457  -0.873  -2.925  1.00  0.00           H  
HETATM   83  H42 UNL     1       0.698  -1.406  -2.869  1.00  0.00           H  
HETATM   84  H43 UNL     1       2.101  -0.353  -3.209  1.00  0.00           H  
HETATM   85  H44 UNL     1       2.312  -2.074  -2.602  1.00  0.00           H  
HETATM   86  H45 UNL     1       2.939   0.983  -2.064  1.00  0.00           H  
HETATM   87  H46 UNL     1       2.081   1.539  -0.613  1.00  0.00           H  
HETATM   88  H47 UNL     1       3.626   0.124   0.756  1.00  0.00           H  
HETATM   89  H48 UNL     1       6.147   2.361  -1.537  1.00  0.00           H  
HETATM   90  H49 UNL     1       5.065   1.154  -2.347  1.00  0.00           H  
HETATM   91  H50 UNL     1       4.457   2.796  -1.928  1.00  0.00           H  
HETATM   92  H51 UNL     1       6.297   2.407   0.738  1.00  0.00           H  
HETATM   93  H52 UNL     1       6.740   0.836   0.075  1.00  0.00           H  
HETATM   94  H53 UNL     1       6.520   0.859   2.519  1.00  0.00           H  
HETATM   95  H54 UNL     1       5.253  -0.224   1.930  1.00  0.00           H  
HETATM   96  H55 UNL     1       5.204   2.657   2.926  1.00  0.00           H  
HETATM   97  H56 UNL     1       4.247   1.289   3.519  1.00  0.00           H  
HETATM   98  H57 UNL     1       2.617   1.610   1.720  1.00  0.00           H  
HETATM   99  H58 UNL     1       3.149   3.234   2.177  1.00  0.00           H  
HETATM  100  H59 UNL     1       4.820   3.399   0.550  1.00  0.00           H  
HETATM  101  H60 UNL     1       3.304   3.123  -0.293  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   34   45
CONECT    6    7   46   47
CONECT    7    8   31   48
CONECT    8    9   49   50
CONECT    9   10   51   52
CONECT   10   11   16   53
CONECT   11   12   31   54
CONECT   12   13   55   56
CONECT   13   14   57   58
CONECT   14   15   16   26
CONECT   15   59   60   61
CONECT   16   17   62
CONECT   17   18   63   64
CONECT   18   19   26   65
CONECT   19   20   21   25
CONECT   20   66   67   68
CONECT   21   22   69   70
CONECT   22   23   71   72
CONECT   23   24   73   74
CONECT   24   25   75   76
CONECT   25   77   78
CONECT   26   27   79
CONECT   27   28
CONECT   28   29   30   30
CONECT   29   80   81   82
CONECT   31   32   33
CONECT   32   83   84   85
CONECT   33   34   86   87
CONECT   34   35   88
CONECT   35   36   37   41
CONECT   36   89   90   91
CONECT   37   38   92   93
CONECT   38   39   94   95
CONECT   39   40   96   97
CONECT   40   41   98   99
CONECT   41  100  101
END

HMDB0015430
     RDKit          3D
Pancuronium
101106  0  0  0  0  0  0  0  0999 V2000
    8.0709   -1.7403   -1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6582   -1.3946   -1.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2092   -1.3022   -2.9256 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7925   -1.1626   -0.6995 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4695   -0.8384   -0.9585 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6310   -2.0433   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390   -1.6040   -0.1723 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2824   -2.8017   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036   -2.3333    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053   -1.2644   -0.4089 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3549   -0.1390   -0.7405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2577    0.7982   -1.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163    1.2996   -1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923    0.1475   -0.9943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7185   -0.7406   -2.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665   -0.5841    0.1431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8568   -1.3228    0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7533   -0.0954    1.0424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9581   -0.4054    1.6845 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.4446   -1.7423    1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6789   -0.5358    3.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4662    0.7730    3.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6740    1.6958    3.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6871    0.9245    2.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0187    0.5354    1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7846    0.5299   -0.3068 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8287   -0.0050   -1.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8112    0.7763   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8525    0.0550   -2.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7548    2.0190   -1.5835 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7166   -0.5613   -1.1209 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7386   -1.1400   -2.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101    0.6877   -1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081    0.3525   -0.2889 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7314    1.5167   -0.2738 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.1272    1.9600   -1.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9204    1.3545    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5576    0.8271    1.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6171    1.7729    2.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4929    2.2578    1.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0161    2.6235    0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6850   -0.8214   -1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1547   -2.2829   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4384   -2.3973   -2.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8002   -2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702   -2.8589   -1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0903   -2.4294    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290   -1.2493    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464   -3.6293    0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102   -3.0734   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2450   -2.0394    1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837   -3.2140    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8688   -1.7309   -1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4498    0.4583    0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4135    1.7074   -1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2305    0.4052   -2.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4757    1.9826   -0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0046    1.9073   -2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6996   -0.4340   -2.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8465   -1.8103   -1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9731   -0.6451   -2.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4435    0.2451    0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3944   -1.9579    0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175   -1.8572    1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1039    0.5658    1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7186   -2.5014    1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5989   -1.8253    0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3852   -1.9203    1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7492   -1.1299    3.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4864   -1.0780    3.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3541    0.5435    4.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5787    1.3311    3.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4089    2.6056    3.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0954    1.9824    4.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1386    0.0821    3.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4903    1.6620    2.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8258    0.0806    0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6047    1.4639    1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894    1.6426   -0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6827   -0.2633   -1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2964    0.6904   -3.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4566   -0.8726   -2.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6980   -1.4064   -2.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1014   -0.3535   -3.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123   -2.0740   -2.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9394    0.9832   -2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811    1.5395   -0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257    0.1240    0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1471    2.3607   -1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653    1.1538   -2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4574    2.7962   -1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2969    2.4072    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7405    0.8360    0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5200    0.8592    2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530   -0.2243    1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2044    2.6570    2.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2467    1.2890    3.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170    1.6105    1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1486    3.2343    2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8200    3.3991    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3041    3.1232   -0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  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  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 18 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 11 31  1  0
 31 32  1  6
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 34  5  1  0
 41 35  1  0
 31  7  1  0
 16 10  1  0
 25 19  1  0
 26 14  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  5 45  1  6
  6 46  1  0
  6 47  1  0
  7 48  1  1
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  6
 11 54  1  1
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 15 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  1
 17 63  1  0
 17 64  1  0
 18 65  1  1
 20 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  0
 24 76  1  0
 25 77  1  0
 25 78  1  0
 26 79  1  1
 29 80  1  0
 29 81  1  0
 29 82  1  0
 32 83  1  0
 32 84  1  0
 32 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  1
 36 89  1  0
 36 90  1  0
 36 91  1  0
 37 92  1  0
 37 93  1  0
 38 94  1  0
 38 95  1  0
 39 96  1  0
 39 97  1  0
 40 98  1  0
 40 99  1  0
 41100  1  0
 41101  1  0
M  CHG  2  19   1  35   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Pavulon	HMDB
Pancuronium bromide	HMDB
Pancuronium dibromide	HMDB
Pancuronium organon	HMDB
Organon brand OF pancuronium bromide	HMDB
Schwabe brand OF pancuronium bromide	HMDB
Bromide, pancuronium	HMDB
Organon teknika brand OF pancuronium bromide	HMDB
Pancuronium curamed	HMDB

Chemical Formula

C₃₅H₆₀N₂O₄

Average Molecular Weight

572.8619

Monoisotopic Molecular Weight

572.455308418

IUPAC Name

1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5,14-bis(acetyloxy)-2,15-dimethyl-13-(1-methylpiperidin-1-ium-1-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-4-yl]-1-methylpiperidin-1-ium

Traditional Name

pancuronium

CAS Registry Number

15500-66-0

SMILES

[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)[N+]1(C)CCCCC1)[N+]1(C)CCCCC1

InChI Identifier

InChI=1S/C35H60N2O4/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36/h26-33H,7-23H2,1-6H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1

InChI Key

GVEAYVLWDAFXET-XGHATYIMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
Androstane-skeleton
Dicarboxylic acid or derivatives
Piperidine
Quaternary ammonium salt
Tetraalkylammonium salt
Carboxylic acid ester
Organoheterocyclic compound
Carboxylic acid derivative
Azacycle
Organic salt
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Amine
Organic cation
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

acetate ester (CHEBI:7907 )
steroid ester (CHEBI:7907 )

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

Source

Exogenous

Exogenous (HMDB: HMDB0015430)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	215 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	3.1e-06 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.1e-06 g/L	ALOGPS
logP	1.04	ALOGPS
logP	-3.3	ChemAxon
logS	-8.3	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	185.22 m³·mol⁻¹	ChemAxon
Polarizability	69.44 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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-2H]-	256.41	30932474
DeepCCS	[M+Na]+	230.357	30932474
AllCCS	[M+H]+	246.1	32859911
AllCCS	[M+H-H2O]+	245.4	32859911
AllCCS	[M+NH4]+	246.7	32859911
AllCCS	[M+Na]+	246.9	32859911
AllCCS	[M-H]-	226.5	32859911
AllCCS	[M+Na-2H]-	227.6	32859911
AllCCS	[M+HCOO]-	228.9	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.	5.12 minutes	32390414
Predicted by Siyang on May 30, 2022	14.8229 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.09 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1958.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	137.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	272.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	159.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	260.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	645.4 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	491.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	992.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1516.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	557.7 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	2155.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	339.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	446.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	458.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	401.3 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	10.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pancuronium	[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)[N+]1(C)CCCCC1)[N+]1(C)CCCCC1	3064.3	Standard polar	33892256
Pancuronium	[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)[N+]1(C)CCCCC1)[N+]1(C)CCCCC1	3477.2	Standard non polar	33892256
Pancuronium	[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)[N+]1(C)CCCCC1)[N+]1(C)CCCCC1	4055.2	Semi standard non polar	33892256

Spectra

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
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 DB01337	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01337	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01337

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

390052

KEGG Compound ID

C07551

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pancuronium

METLIN ID

Not Available

PubChem Compound

441289

PDB ID

Not Available

ChEBI ID

7907

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details

1. Cholinesterase

General function:: Involved in carboxylesterase activity
Specific function:: Esterase with broad substrate specificity. Contributes to the inactivation of the neurotransmitter acetylcholine. Can degrade neurotoxic organophosphate esters.
Gene Name:: BCHE
Uniprot ID:: P06276
Molecular weight:: 68417.575

References

Stovner J, Oftedal N, Holmboe J: The inhibition of cholinesterases by pancuronium. Br J Anaesth. 1975 Sep;47(9):949-54. [PubMed:1191483 ]

Enzyme Details

2. Muscarinic acetylcholine receptor M3

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 Pi turnover
Gene Name:: CHRM3
Uniprot ID:: P20309
Molecular weight:: 66127.4

References

Milchert M, Spassov A, Meissner K, Nedeljkov V, Lehmann C, Wendt M, Loster BW, Mazurkiewicz-Janik M, Gedrange T, Pavlovic D: Skeletal muscle relaxants inhibit rat tracheal smooth muscle tone in vitro. J Physiol Pharmacol. 2009 Dec;60 Suppl 8:5-11. [PubMed:20400785 ]
Okanlami OA, Fryer AD, Hirshman C: Interaction of nondepolarizing muscle relaxants with M2 and M3 muscarinic receptors in guinea pig lung and heart. Anesthesiology. 1996 Jan;84(1):155-61. [PubMed:8572329 ]

Enzyme Details

3. 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

Milchert M, Spassov A, Meissner K, Nedeljkov V, Lehmann C, Wendt M, Loster BW, Mazurkiewicz-Janik M, Gedrange T, Pavlovic D: Skeletal muscle relaxants inhibit rat tracheal smooth muscle tone in vitro. J Physiol Pharmacol. 2009 Dec;60 Suppl 8:5-11. [PubMed:20400785 ]
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 ]
Okanlami OA, Fryer AD, Hirshman C: Interaction of nondepolarizing muscle relaxants with M2 and M3 muscarinic receptors in guinea pig lung and heart. Anesthesiology. 1996 Jan;84(1):155-61. [PubMed:8572329 ]

Enzyme Details

4. 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

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 ]
Dilger JP, Vidal AM, Liu M, Mettewie C, Suzuki T, Pham A, Demazumder D: Roles of amino acids and subunits in determining the inhibition of nicotinic acetylcholine receptors by competitive antagonists. Anesthesiology. 2007 Jun;106(6):1186-95. [PubMed:17525594 ]
Jonsson Fagerlund M, Dabrowski M, Eriksson LI: Pharmacological characteristics of the inhibition of nondepolarizing neuromuscular blocking agents at human adult muscle nicotinic acetylcholine receptor. Anesthesiology. 2009 Jun;110(6):1244-52. doi: 10.1097/ALN.0b013e31819fade3. [PubMed:19417616 ]

Transporters

Enzyme Details

1. Solute carrier family 22 member 1

General function:: Involved in ion transmembrane transporter activity
Specific function:: Translocates a broad array of organic cations with various structures and molecular weights including the model compounds 1-methyl-4-phenylpyridinium (MPP), tetraethylammonium (TEA), N-1-methylnicotinamide (NMN), 4-(4-(dimethylamino)styryl)- N-methylpyridinium (ASP), the endogenous compounds choline, guanidine, histamine, epinephrine, adrenaline, noradrenaline and dopamine, and the drugs quinine, and metformin. The transport of organic cations is inhibited by a broad array of compounds like tetramethylammonium (TMA), cocaine, lidocaine, NMDA receptor antagonists, atropine, prazosin, cimetidine, TEA and NMN, guanidine, cimetidine, choline, procainamide, quinine, tetrabutylammonium, and tetrapentylammonium. Translocates organic cations in an electrogenic and pH-independent manner. Translocates organic cations across the plasma membrane in both directions. Transports the polyamines spermine and spermidine. Transports pramipexole across the basolateral membrane of the proximal tubular epithelial cells. The choline transport is activated by MMTS. Regulated by various intracellular signaling pathways including inhibition by protein kinase A activation, and endogenously activation by the calmodulin complex, the calmodulin- dependent kinase II and LCK tyrosine kinase
Gene Name:: SLC22A1
Uniprot ID:: O15245
Molecular weight:: 61187.4

References

Zhang L, Dresser MJ, Gray AT, Yost SC, Terashita S, Giacomini KM: Cloning and functional expression of a human liver organic cation transporter. Mol Pharmacol. 1997 Jun;51(6):913-21. [PubMed:9187257 ]
Busch AE, Quester S, Ulzheimer JC, Waldegger S, Gorboulev V, Arndt P, Lang F, Koepsell H: Electrogenic properties and substrate specificity of the polyspecific rat cation transporter rOCT1. J Biol Chem. 1996 Dec 20;271(51):32599-604. [PubMed:8955087 ]

Showing metabocard for Pancuronium (HMDB0015430)

MOL for HMDB0015430 (Pancuronium)

3D MOL for HMDB0015430 (Pancuronium)

3D SDF for HMDB0015430 (Pancuronium)

3D-SDF for HMDB0015430 (Pancuronium)

PDB for HMDB0015430 (Pancuronium)

3D PDB for HMDB0015430 (Pancuronium)

SMILES for HMDB0015430 (Pancuronium)

INCHI for HMDB0015430 (Pancuronium)

Structure for HMDB0015430 (Pancuronium)

3D Structure for HMDB0015430 (Pancuronium)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

NMR Spectra

Enzymes

References

References

References

References

Transporters

References