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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3)transporters (2) Show 5 proteins XML

enzymes (3)transporters (2) Show 5 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:46 UTC

HMDB ID

HMDB0014866

Secondary Accession Numbers

HMDB14866

Metabolite Identification

Common Name

Rocuronium

Description

Rocuronium (rapid onset-curonium) is a desacetoxy analogue of vecuronium with a more rapid onset of action. It is an aminosteroid non-depolarizing neuromuscular blocker or muscle relaxant used in modern anaesthesia, to facilitate endotracheal intubation and to provide skeletal muscle relaxation during surgery or mechanical ventilation. Introduced in 1994, rocuronium has rapid onset, and intermediate duration of action. It is marketed under the trade name of Zemuron in the United States and Esmeron in most other countries. There is considered to be a risk of allergic reaction to the drug in some patients (particularly those with asthma), but a similar incidence of allergic reactions has been observed by using other members of the same drug class (non-depolarizing neuromuscular blocking drugs). The γ-cyclodextrin derivative sugammadex (trade name Bridion) has been recently introduced as a novel agent to reverse the action of rocuronium.

Structure

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

728
  Mrv0541 02231214572D          

 42 47  0  0  1  0            999 V2000
    8.5518    1.3335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656   -2.2203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    0.3468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1935    1.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6020   -0.1146    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0788   -0.4947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5149   -0.5271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5149    0.2979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8004   -0.9396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0859   -0.5271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3351   -0.9452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7770   -0.1146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2955    0.5494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2955   -0.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8004    0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3285   -1.8045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0859    0.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8136   -1.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0728   -2.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5705   -0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5149    1.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5568   -2.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7885   -0.9154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3416   -0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6020    0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3866   -0.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817   -1.8105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3470   -0.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3866    0.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8716    0.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8991   -1.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0008    1.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884    0.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597   -0.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    0.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2571    2.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6441   -2.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5848   -1.1834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3745   -1.2651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6575   -0.1971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3311   -2.4645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  1  0  0  0
  1 32  1  0  0  0  0
 27  2  1  6  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 32  2  0  0  0  0
 12  5  1  1  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  5 28  1  0  0  0  0
 23  6  1  1  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 39  1  6  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 21  1  1  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 40  1  1  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 41  1  6  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 11 24  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 16 42  1  6  0  0  0
 18 19  1  0  0  0  0
 20 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 27  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 31 38  2  0  0  0  0
 32 37  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  CHG  1   5   1
M  END

HMDB0014866
     RDKit          3D
Rocuronium
 91 96  0  0  0  0  0  0  0  0999 V2000
   -7.2343   -1.2902    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7951   -0.1787   -0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5911   -0.1289   -1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5480    0.7598   -0.8548 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.3346    0.0544   -0.7488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0875    0.8581   -1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771   -0.2366   -0.8123 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3378    0.1131   -1.0225 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6546   -0.1378   -2.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038   -0.0799   -2.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9982   -0.7716   -1.8472 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4303   -0.3843   -2.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294   -1.3553   -1.1317 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7138   -2.6329   -1.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9261   -1.1571    0.3195 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5296   -0.0025    0.9197 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9692   -0.1483    0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7069    1.0038    1.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7491    1.7925    2.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1118    0.9220    3.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1604    0.0098    2.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -1.2558    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175   -0.4582   -0.3935 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7594    1.0307   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1846   -0.8764   -0.2585 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7571   -1.1273    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090   -1.5871    1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838   -0.3975    0.6478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1287    0.7739    1.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9695   -0.6312    0.5027 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5901   -0.2471    1.6760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1958   -1.1233    2.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8232   -0.5604    3.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1891   -2.3517    2.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3631    1.7737   -1.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6533    2.5956   -1.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6496    2.7775   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9836    1.5170    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1195   -1.3129    0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6740   -2.1999   -0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3653    0.7235   -0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1749   -1.1809   -1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8391    0.0761   -2.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3658   -0.7518   -1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0920    1.0816   -2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884    1.6898   -0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982   -1.1754   -1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    1.1550   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975    0.5800   -3.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092   -1.1925   -2.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294   -0.6328   -3.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    0.9642   -3.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370   -1.8768   -2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7372   -0.6223   -3.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6517    0.6683   -1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2798   -1.3880   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4392   -3.3060   -1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754   -2.0481    0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2317   -1.0961    1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3461   -0.1773   -0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3620    0.6043    2.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3000    1.5996    0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8694    0.3426    3.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6017    1.5758    3.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847   -0.9887    2.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1448    0.4854    2.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1787   -2.3407    0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497   -1.0456    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8174    1.3404   -0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874    1.5896   -1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0891    1.3716    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870   -1.8503   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9438   -0.3039    1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3324   -2.0011    1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0146   -1.8518    2.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704   -2.4443    0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9565    1.4763    1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2298    1.3221    1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410    0.3837    2.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716   -1.7584    0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1583    0.2353    4.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9045   -1.4126    4.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8113   -0.1576    3.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5457    2.4792   -1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2576    1.3284   -2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4795    3.5894   -2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5269    2.0696   -2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6611    2.9471    0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752    3.7043   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7713    0.9992    0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1500    1.8714    0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  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
 13 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
 15 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
  4 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38  4  1  0
 30  5  1  0
 28  7  1  0
 25  8  1  0
 23 11  1  0
 21 16  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  5 44  1  6
  6 45  1  0
  6 46  1  0
  7 47  1  6
  8 48  1  1
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  1
 12 54  1  0
 12 55  1  0
 13 56  1  1
 14 57  1  0
 15 58  1  1
 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
 22 67  1  0
 22 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  6
 26 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 29 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  6
 33 81  1  0
 33 82  1  0
 33 83  1  0
 35 84  1  0
 35 85  1  0
 36 86  1  0
 36 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  0
 38 91  1  0
M  CHG  1   4   1
M  END

728
  Mrv0541 02231214572D          

 42 47  0  0  1  0            999 V2000
    8.5518    1.3335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656   -2.2203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    0.3468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1935    1.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6020   -0.1146    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0788   -0.4947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5149   -0.5271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5149    0.2979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8004   -0.9396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0859   -0.5271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3351   -0.9452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7770   -0.1146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2955    0.5494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2955   -0.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8004    0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3285   -1.8045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0859    0.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8136   -1.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0728   -2.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5705   -0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5149    1.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5568   -2.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7885   -0.9154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3416   -0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6020    0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3866   -0.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817   -1.8105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3470   -0.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3866    0.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8716    0.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8991   -1.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0008    1.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884    0.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597   -0.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    0.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2571    2.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6441   -2.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5848   -1.1834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3745   -1.2651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6575   -0.1971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3311   -2.4645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  1  0  0  0
  1 32  1  0  0  0  0
 27  2  1  6  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 32  2  0  0  0  0
 12  5  1  1  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  5 28  1  0  0  0  0
 23  6  1  1  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 39  1  6  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 21  1  1  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 40  1  1  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 41  1  6  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 11 24  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 16 42  1  6  0  0  0
 18 19  1  0  0  0  0
 20 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 27  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 31 38  2  0  0  0  0
 32 37  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_ID>
HMDB0014866

> <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](O)[C@H](C[C@]12C)N1CCOCC1)[N+]1(CC=C)CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1

> <INCHI_KEY>
YXRDKMPIGHSVRX-OOJCLDBCSA-N

> <FORMULA>
C32H53N2O4

> <MOLECULAR_WEIGHT>
529.7742

> <EXACT_MASS>
529.400533194

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
62.86835861060434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
-0.3312216821384105

> <ALOGPS_LOGS>
-7.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.585371397452683

> <JCHEM_PKA_STRONGEST_BASIC>
7.962950682284936

> <JCHEM_POLAR_SURFACE_AREA>
59

> <JCHEM_REFRACTIVITY>
161.65109999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.84e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rocuronium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014866
     RDKit          3D
Rocuronium
 91 96  0  0  0  0  0  0  0  0999 V2000
   -7.2343   -1.2902    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7951   -0.1787   -0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5911   -0.1289   -1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5480    0.7598   -0.8548 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.3346    0.0544   -0.7488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0875    0.8581   -1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771   -0.2366   -0.8123 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3378    0.1131   -1.0225 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6546   -0.1378   -2.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038   -0.0799   -2.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9982   -0.7716   -1.8472 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4303   -0.3843   -2.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294   -1.3553   -1.1317 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7138   -2.6329   -1.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9261   -1.1571    0.3195 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5296   -0.0025    0.9197 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9692   -0.1483    0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7069    1.0038    1.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7491    1.7925    2.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1118    0.9220    3.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1604    0.0098    2.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -1.2558    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175   -0.4582   -0.3935 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7594    1.0307   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1846   -0.8764   -0.2585 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7571   -1.1273    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090   -1.5871    1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838   -0.3975    0.6478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1287    0.7739    1.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9695   -0.6312    0.5027 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5901   -0.2471    1.6760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1958   -1.1233    2.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8232   -0.5604    3.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1891   -2.3517    2.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3631    1.7737   -1.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6533    2.5956   -1.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6496    2.7775   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9836    1.5170    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1195   -1.3129    0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6740   -2.1999   -0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3653    0.7235   -0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1749   -1.1809   -1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8391    0.0761   -2.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3658   -0.7518   -1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0920    1.0816   -2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884    1.6898   -0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982   -1.1754   -1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    1.1550   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975    0.5800   -3.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092   -1.1925   -2.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294   -0.6328   -3.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    0.9642   -3.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370   -1.8768   -2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7372   -0.6223   -3.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6517    0.6683   -1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2798   -1.3880   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4392   -3.3060   -1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754   -2.0481    0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2317   -1.0961    1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3461   -0.1773   -0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3620    0.6043    2.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3000    1.5996    0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8694    0.3426    3.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6017    1.5758    3.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847   -0.9887    2.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1448    0.4854    2.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1787   -2.3407    0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497   -1.0456    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8174    1.3404   -0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874    1.5896   -1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0891    1.3716    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870   -1.8503   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9438   -0.3039    1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3324   -2.0011    1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0146   -1.8518    2.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704   -2.4443    0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9565    1.4763    1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2298    1.3221    1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410    0.3837    2.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716   -1.7584    0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1583    0.2353    4.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9045   -1.4126    4.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8113   -0.1576    3.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5457    2.4792   -1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2576    1.3284   -2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4795    3.5894   -2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5269    2.0696   -2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6611    2.9471    0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752    3.7043   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7713    0.9992    0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1500    1.8714    0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  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
 13 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
 15 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
  4 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38  4  1  0
 30  5  1  0
 28  7  1  0
 25  8  1  0
 23 11  1  0
 21 16  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  5 44  1  6
  6 45  1  0
  6 46  1  0
  7 47  1  6
  8 48  1  1
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  1
 12 54  1  0
 12 55  1  0
 13 56  1  1
 14 57  1  0
 15 58  1  1
 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
 22 67  1  0
 22 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  6
 26 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 29 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  6
 33 81  1  0
 33 82  1  0
 33 83  1  0
 35 84  1  0
 35 85  1  0
 36 86  1  0
 36 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  0
 38 91  1  0
M  CHG  1   4   1
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 728                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      15.963   2.489   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       5.722  -4.145   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       3.098   0.647   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      13.428   3.318   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      17.924  -0.214   0.000  0.00  0.00           N+1
HETATM    6  N   UNK     0       5.747  -0.923   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      14.028  -0.984   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.028   0.556   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.694  -1.754   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.360  -0.984   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.959  -1.764   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.384  -0.214   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.485   1.026   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.485  -1.453   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.694   1.326   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.947  -3.368   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.360   0.556   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.719  -3.358   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.336  -4.171   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.532  -0.896   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.028   2.096   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.506  -4.215   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.072  -1.709   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.971  -0.224   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.924   1.326   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.388  -0.690   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.059  -3.380   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.448  -1.679   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.388   1.802   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.294   0.556   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.478  -2.823   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.935   3.636   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.765   0.616   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.405  -1.678   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.440   1.402   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.080  -0.893   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.413   5.099   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.002  -4.288   0.000  0.00  0.00           C+0
HETATM   39  H   UNK     0      14.158  -2.209   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      13.766  -2.362   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      12.427  -0.368   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       9.951  -4.600   0.000  0.00  0.00           H+0
CONECT    1   13   32                                                       
CONECT    2   27                                                            
CONECT    3   35   36                                                       
CONECT    4   32                                                            
CONECT    5   12   25   26   28                                             
CONECT    6   23   33   34                                                  
CONECT    7    8    9   14   39                                             
CONECT    8    7   13   15   21                                             
CONECT    9    7   10   18   40                                             
CONECT   10    9   11   17   41                                             
CONECT   11   10   16   20   24                                             
CONECT   12    5   13   14                                                  
CONECT   13    1    8   12                                                  
CONECT   14    7   12                                                       
CONECT   15    8   17                                                       
CONECT   16   11   19   22   42                                             
CONECT   17   10   15                                                       
CONECT   18    9   19                                                       
CONECT   19   16   18                                                       
CONECT   20   11   23                                                       
CONECT   21    8                                                            
CONECT   22   16   27                                                       
CONECT   23    6   20   27                                                  
CONECT   24   11                                                            
CONECT   25    5   29                                                       
CONECT   26    5   30                                                       
CONECT   27    2   22   23                                                  
CONECT   28    5   31                                                       
CONECT   29   25   30                                                       
CONECT   30   26   29                                                       
CONECT   31   28   38                                                       
CONECT   32    1    4   37                                                  
CONECT   33    6   35                                                       
CONECT   34    6   36                                                       
CONECT   35    3   33                                                       
CONECT   36    3   34                                                       
CONECT   37   32                                                            
CONECT   38   31                                                            
CONECT   39    7                                                            
CONECT   40    9                                                            
CONECT   41   10                                                            
CONECT   42   16                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

COMPND    HMDB0014866
HETATM    1  C1  UNL     1      -7.234  -1.290   0.056  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.795  -0.179  -0.513  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.591  -0.129  -1.350  1.00  0.00           C  
HETATM    4  N1  UNL     1      -4.548   0.760  -0.855  1.00  0.00           N1+
HETATM    5  C4  UNL     1      -3.335   0.054  -0.749  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.087   0.858  -1.174  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.077  -0.237  -0.812  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.338   0.113  -1.023  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.655  -0.138  -2.502  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.104  -0.080  -2.824  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.998  -0.772  -1.847  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.430  -0.384  -2.008  1.00  0.00           C  
HETATM   13  C12 UNL     1       5.229  -1.355  -1.132  1.00  0.00           C  
HETATM   14  O1  UNL     1       4.714  -2.633  -1.465  1.00  0.00           O  
HETATM   15  C13 UNL     1       4.926  -1.157   0.319  1.00  0.00           C  
HETATM   16  N2  UNL     1       5.530  -0.002   0.920  1.00  0.00           N  
HETATM   17  C14 UNL     1       6.969  -0.148   0.857  1.00  0.00           C  
HETATM   18  C15 UNL     1       7.707   1.004   1.518  1.00  0.00           C  
HETATM   19  O2  UNL     1       6.749   1.792   2.153  1.00  0.00           O  
HETATM   20  C16 UNL     1       6.112   0.922   3.066  1.00  0.00           C  
HETATM   21  C17 UNL     1       5.160   0.010   2.323  1.00  0.00           C  
HETATM   22  C18 UNL     1       3.443  -1.256   0.545  1.00  0.00           C  
HETATM   23  C19 UNL     1       2.617  -0.458  -0.394  1.00  0.00           C  
HETATM   24  C20 UNL     1       2.759   1.031  -0.211  1.00  0.00           C  
HETATM   25  C21 UNL     1       1.185  -0.876  -0.258  1.00  0.00           C  
HETATM   26  C22 UNL     1       0.757  -1.127   1.138  1.00  0.00           C  
HETATM   27  C23 UNL     1      -0.709  -1.587   1.147  1.00  0.00           C  
HETATM   28  C24 UNL     1      -1.484  -0.397   0.648  1.00  0.00           C  
HETATM   29  C25 UNL     1      -1.129   0.774   1.500  1.00  0.00           C  
HETATM   30  C26 UNL     1      -2.970  -0.631   0.503  1.00  0.00           C  
HETATM   31  O3  UNL     1      -3.590  -0.247   1.676  1.00  0.00           O  
HETATM   32  C27 UNL     1      -4.196  -1.123   2.556  1.00  0.00           C  
HETATM   33  C28 UNL     1      -4.823  -0.560   3.779  1.00  0.00           C  
HETATM   34  O4  UNL     1      -4.189  -2.352   2.285  1.00  0.00           O  
HETATM   35  C29 UNL     1      -4.363   1.774  -1.910  1.00  0.00           C  
HETATM   36  C30 UNL     1      -5.653   2.596  -1.770  1.00  0.00           C  
HETATM   37  C31 UNL     1      -5.650   2.778  -0.261  1.00  0.00           C  
HETATM   38  C32 UNL     1      -4.984   1.517   0.252  1.00  0.00           C  
HETATM   39  H1  UNL     1      -8.119  -1.313   0.667  1.00  0.00           H  
HETATM   40  H2  UNL     1      -6.674  -2.200  -0.108  1.00  0.00           H  
HETATM   41  H3  UNL     1      -7.365   0.724  -0.348  1.00  0.00           H  
HETATM   42  H4  UNL     1      -5.175  -1.181  -1.401  1.00  0.00           H  
HETATM   43  H5  UNL     1      -5.839   0.076  -2.435  1.00  0.00           H  
HETATM   44  H6  UNL     1      -3.366  -0.752  -1.551  1.00  0.00           H  
HETATM   45  H7  UNL     1      -2.092   1.082  -2.239  1.00  0.00           H  
HETATM   46  H8  UNL     1      -1.888   1.690  -0.499  1.00  0.00           H  
HETATM   47  H9  UNL     1      -1.398  -1.175  -1.312  1.00  0.00           H  
HETATM   48  H10 UNL     1       0.530   1.155  -0.785  1.00  0.00           H  
HETATM   49  H11 UNL     1       0.098   0.580  -3.107  1.00  0.00           H  
HETATM   50  H12 UNL     1       0.309  -1.193  -2.703  1.00  0.00           H  
HETATM   51  H13 UNL     1       2.229  -0.633  -3.804  1.00  0.00           H  
HETATM   52  H14 UNL     1       2.454   0.964  -3.080  1.00  0.00           H  
HETATM   53  H15 UNL     1       2.937  -1.877  -2.012  1.00  0.00           H  
HETATM   54  H16 UNL     1       4.737  -0.622  -3.050  1.00  0.00           H  
HETATM   55  H17 UNL     1       4.652   0.668  -1.739  1.00  0.00           H  
HETATM   56  H18 UNL     1       6.280  -1.388  -1.402  1.00  0.00           H  
HETATM   57  H19 UNL     1       5.439  -3.306  -1.489  1.00  0.00           H  
HETATM   58  H20 UNL     1       5.375  -2.048   0.853  1.00  0.00           H  
HETATM   59  H21 UNL     1       7.232  -1.096   1.368  1.00  0.00           H  
HETATM   60  H22 UNL     1       7.346  -0.177  -0.184  1.00  0.00           H  
HETATM   61  H23 UNL     1       8.362   0.604   2.322  1.00  0.00           H  
HETATM   62  H24 UNL     1       8.300   1.600   0.824  1.00  0.00           H  
HETATM   63  H25 UNL     1       6.869   0.343   3.646  1.00  0.00           H  
HETATM   64  H26 UNL     1       5.602   1.576   3.795  1.00  0.00           H  
HETATM   65  H27 UNL     1       5.185  -0.989   2.781  1.00  0.00           H  
HETATM   66  H28 UNL     1       4.145   0.485   2.464  1.00  0.00           H  
HETATM   67  H29 UNL     1       3.179  -2.341   0.371  1.00  0.00           H  
HETATM   68  H30 UNL     1       3.150  -1.046   1.575  1.00  0.00           H  
HETATM   69  H31 UNL     1       3.817   1.340  -0.011  1.00  0.00           H  
HETATM   70  H32 UNL     1       2.487   1.590  -1.141  1.00  0.00           H  
HETATM   71  H33 UNL     1       2.089   1.372   0.588  1.00  0.00           H  
HETATM   72  H34 UNL     1       1.087  -1.850  -0.815  1.00  0.00           H  
HETATM   73  H35 UNL     1       0.944  -0.304   1.831  1.00  0.00           H  
HETATM   74  H36 UNL     1       1.332  -2.001   1.517  1.00  0.00           H  
HETATM   75  H37 UNL     1      -1.015  -1.852   2.166  1.00  0.00           H  
HETATM   76  H38 UNL     1      -0.770  -2.444   0.445  1.00  0.00           H  
HETATM   77  H39 UNL     1      -1.957   1.476   1.709  1.00  0.00           H  
HETATM   78  H40 UNL     1      -0.230   1.322   1.142  1.00  0.00           H  
HETATM   79  H41 UNL     1      -0.841   0.384   2.521  1.00  0.00           H  
HETATM   80  H42 UNL     1      -3.072  -1.758   0.441  1.00  0.00           H  
HETATM   81  H43 UNL     1      -4.158   0.235   4.187  1.00  0.00           H  
HETATM   82  H44 UNL     1      -4.905  -1.413   4.504  1.00  0.00           H  
HETATM   83  H45 UNL     1      -5.811  -0.158   3.521  1.00  0.00           H  
HETATM   84  H46 UNL     1      -3.546   2.479  -1.639  1.00  0.00           H  
HETATM   85  H47 UNL     1      -4.258   1.328  -2.899  1.00  0.00           H  
HETATM   86  H48 UNL     1      -5.480   3.589  -2.228  1.00  0.00           H  
HETATM   87  H49 UNL     1      -6.527   2.070  -2.148  1.00  0.00           H  
HETATM   88  H50 UNL     1      -6.661   2.947   0.091  1.00  0.00           H  
HETATM   89  H51 UNL     1      -5.075   3.704  -0.004  1.00  0.00           H  
HETATM   90  H52 UNL     1      -5.771   0.999   0.877  1.00  0.00           H  
HETATM   91  H53 UNL     1      -4.150   1.871   0.896  1.00  0.00           H  
CONECT    1    2    2   39   40
CONECT    2    3   41
CONECT    3    4   42   43
CONECT    4    5   35   38
CONECT    5    6   30   44
CONECT    6    7   45   46
CONECT    7    8   28   47
CONECT    8    9   25   48
CONECT    9   10   49   50
CONECT   10   11   51   52
CONECT   11   12   23   53
CONECT   12   13   54   55
CONECT   13   14   15   56
CONECT   14   57
CONECT   15   16   22   58
CONECT   16   17   21
CONECT   17   18   59   60
CONECT   18   19   61   62
CONECT   19   20
CONECT   20   21   63   64
CONECT   21   65   66
CONECT   22   23   67   68
CONECT   23   24   25
CONECT   24   69   70   71
CONECT   25   26   72
CONECT   26   27   73   74
CONECT   27   28   75   76
CONECT   28   29   30
CONECT   29   77   78   79
CONECT   30   31   80
CONECT   31   32
CONECT   32   33   34   34
CONECT   33   81   82   83
CONECT   35   36   84   85
CONECT   36   37   86   87
CONECT   37   38   88   89
CONECT   38   90   91
END

HMDB0014866
     RDKit          3D
Rocuronium
 91 96  0  0  0  0  0  0  0  0999 V2000
   -7.2343   -1.2902    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7951   -0.1787   -0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5911   -0.1289   -1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5480    0.7598   -0.8548 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.3346    0.0544   -0.7488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0875    0.8581   -1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771   -0.2366   -0.8123 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3378    0.1131   -1.0225 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6546   -0.1378   -2.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038   -0.0799   -2.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9982   -0.7716   -1.8472 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4303   -0.3843   -2.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294   -1.3553   -1.1317 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7138   -2.6329   -1.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9261   -1.1571    0.3195 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5296   -0.0025    0.9197 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9692   -0.1483    0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7069    1.0038    1.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7491    1.7925    2.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1118    0.9220    3.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1604    0.0098    2.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -1.2558    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175   -0.4582   -0.3935 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7594    1.0307   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1846   -0.8764   -0.2585 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7571   -1.1273    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090   -1.5871    1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838   -0.3975    0.6478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1287    0.7739    1.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9695   -0.6312    0.5027 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5901   -0.2471    1.6760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1958   -1.1233    2.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8232   -0.5604    3.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1891   -2.3517    2.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3631    1.7737   -1.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6533    2.5956   -1.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6496    2.7775   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9836    1.5170    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1195   -1.3129    0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6740   -2.1999   -0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3653    0.7235   -0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1749   -1.1809   -1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8391    0.0761   -2.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3658   -0.7518   -1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0920    1.0816   -2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884    1.6898   -0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982   -1.1754   -1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    1.1550   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975    0.5800   -3.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092   -1.1925   -2.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294   -0.6328   -3.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    0.9642   -3.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370   -1.8768   -2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7372   -0.6223   -3.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6517    0.6683   -1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2798   -1.3880   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4392   -3.3060   -1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754   -2.0481    0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2317   -1.0961    1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3461   -0.1773   -0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3620    0.6043    2.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3000    1.5996    0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8694    0.3426    3.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6017    1.5758    3.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847   -0.9887    2.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1448    0.4854    2.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1787   -2.3407    0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497   -1.0456    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8174    1.3404   -0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874    1.5896   -1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0891    1.3716    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870   -1.8503   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9438   -0.3039    1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3324   -2.0011    1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0146   -1.8518    2.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704   -2.4443    0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9565    1.4763    1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2298    1.3221    1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410    0.3837    2.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716   -1.7584    0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1583    0.2353    4.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9045   -1.4126    4.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8113   -0.1576    3.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5457    2.4792   -1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2576    1.3284   -2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4795    3.5894   -2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5269    2.0696   -2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6611    2.9471    0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752    3.7043   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7713    0.9992    0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1500    1.8714    0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  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
 13 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
 15 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
  4 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38  4  1  0
 30  5  1  0
 28  7  1  0
 25  8  1  0
 23 11  1  0
 21 16  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  5 44  1  6
  6 45  1  0
  6 46  1  0
  7 47  1  6
  8 48  1  1
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  1
 12 54  1  0
 12 55  1  0
 13 56  1  1
 14 57  1  0
 15 58  1  1
 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
 22 67  1  0
 22 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  6
 26 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 29 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  6
 33 81  1  0
 33 82  1  0
 33 83  1  0
 35 84  1  0
 35 85  1  0
 36 86  1  0
 36 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  0
 38 91  1  0
M  CHG  1   4   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Rocuronium bromide	HMDB
Esmeron	HMDB
Esmerone	HMDB
1-(17-(Acetoyl)-3-hydroxy-2-(4-morpholinyl)androstan-16-yl)-1-(2-propenyl)pyrrolidinium	HMDB
Pyrrolidinium, 1-((2beta,3alpha,5alpha,16beta,17beta)-17-(acetyloxy)-3-hydroxy-2-(4-morpholinyl)androstan-16-yl)-1-(2-propenyl)-, bromide	HMDB
Zemuron	HMDB

Chemical Formula

C₃₂H₅₃N₂O₄

Average Molecular Weight

529.7742

Monoisotopic Molecular Weight

529.400533194

IUPAC Name

1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-14-(acetyloxy)-5-hydroxy-2,15-dimethyl-4-(morpholin-4-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-yl]-1-(prop-2-en-1-yl)pyrrolidin-1-ium

Traditional Name

rocuronium

CAS Registry Number

119302-91-9

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](O)[C@H](C[C@]12C)N1CCOCC1)[N+]1(CC=C)CCCC1

InChI Identifier

InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1

InChI Key

YXRDKMPIGHSVRX-OOJCLDBCSA-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
Androgen-skeleton
Androstane-skeleton
3-hydroxysteroid
3-alpha-hydroxysteroid
Hydroxysteroid
N-alkylpyrrolidine
Oxazinane
Morpholine
Quaternary ammonium salt
Pyrrolidine
Tetraalkylammonium salt
Cyclic alcohol
Secondary alcohol
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
1,2-aminoalcohol
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Azacycle
Dialkyl ether
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Amine
Organopnictogen compound
Organic oxide
Organic salt
Organonitrogen compound
Organooxygen compound
Organic cation
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

quaternary ammonium ion (CHEBI:8884 )
androstane (CHEBI:8884 )
3alpha-hydroxy steroid (CHEBI:8884 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0014866)
Extracellular (HMDB: HMDB0014866)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.8e-05 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.8e-05 g/L	ALOGPS
logP	2.71	ALOGPS
logP	-0.33	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	14.59	ChemAxon
pKa (Strongest Basic)	7.96	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	59 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	161.65 m³·mol⁻¹	ChemAxon
Polarizability	62.87 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]-	262.722	30932474
DeepCCS	[M+Na]+	236.568	30932474
AllCCS	[M+H]+	227.6	32859911
AllCCS	[M+H-H2O]+	226.5	32859911
AllCCS	[M+NH4]+	228.5	32859911
AllCCS	[M+Na]+	228.8	32859911
AllCCS	[M-H]-	211.1	32859911
AllCCS	[M+Na-2H]-	213.3	32859911
AllCCS	[M+HCOO]-	215.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Rocuronium	[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](O)[C@H](C[C@]12C)N1CCOCC1)[N+]1(CC=C)CCCC1	2651.3	Standard polar	33892256
Rocuronium	[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](O)[C@H](C[C@]12C)N1CCOCC1)[N+]1(CC=C)CCCC1	3781.4	Standard non polar	33892256
Rocuronium	[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](O)[C@H](C[C@]12C)N1CCOCC1)[N+]1(CC=C)CCCC1	3980.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Rocuronium,1TMS,isomer #1	C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O[Si](C)(C)C)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1	4011.8	Semi standard non polar	33892256
Rocuronium,1TBDMS,isomer #1	C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1	4222.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Rocuronium GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-1439520000-efed63eab6ab3907f152	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rocuronium GC-MS (1 TMS) - 70eV, Positive	splash10-0udr-4104980000-d7ca5ec71ab6ac306cee	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rocuronium GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rocuronium GC-MS ("Rocuronium,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rocuronium 10V, Positive-QTOF	splash10-03di-1000490000-6840ba568de48e48ae41	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rocuronium 20V, Positive-QTOF	splash10-03du-3021940000-bb83313d5a8374696e7e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rocuronium 40V, Positive-QTOF	splash10-0006-9116600000-af679250dcee62275d4f	2017-09-01	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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 DB00728	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00728	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00728

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

390053

KEGG Compound ID

C07556

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Rocuronium

METLIN ID

Not Available

PubChem Compound

441290

PDB ID

Not Available

ChEBI ID

8884

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

Agoston S, Vandenbrom RH, Wierda JM: Clinical pharmacokinetics of neuromuscular blocking drugs. Clin Pharmacokinet. 1992 Feb;22(2):94-115. [PubMed:1551294 ]
Wicks TC: The pharmacology of rocuronium bromide (ORG 9426). AANA J. 1994 Feb;62(1):33-8. [PubMed:8122487 ]
Khuenl-Brady KS, Sparr H: Clinical pharmacokinetics of rocuronium bromide. Clin Pharmacokinet. 1996 Sep;31(3):174-83. [PubMed:8877248 ]
Alvarez-Gomez JA: [Rocuronium]. Rev Esp Anestesiol Reanim. 1997 Oct;44(8):310-4. [PubMed:9424684 ]
Sparr HJ, Beaufort TM, Fuchs-Buder T: Newer neuromuscular blocking agents: how do they compare with established agents? Drugs. 2001;61(7):919-42. [PubMed:11434449 ]
Hemmerling TM, Russo G, Bracco D: Neuromuscular blockade in cardiac surgery: an update for clinicians. Ann Card Anaesth. 2008 Jul-Dec;11(2):80-90. [PubMed:18603747 ]
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. 5-hydroxytryptamine receptor 3A

General function:: Involved in extracellular ligand-gated ion channel activity
Specific function:: This is one of the several different receptors for 5- hydroxytryptamine (serotonin), a biogenic hormone that functions as a neurotransmitter, a hormone, and a mitogen. This receptor is a ligand-gated ion channel, which when activated causes fast, depolarizing responses in neurons. It is a cation-specific, but otherwise relatively nonselective, ion channel
Gene Name:: HTR3A
Uniprot ID:: P46098
Molecular weight:: 55279.8

References

Min KT, Wu CL, Yang J: Nondepolarizing neuromuscular blockers inhibit the serotonin-type 3A receptor expressed in Xenopus oocytes. Anesth Analg. 2000 Feb;90(2):476-81. [PubMed:10648343 ]

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

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 ]
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 ]

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 ]
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 ]
Jonsson M, Gurley D, Dabrowski M, Larsson O, Johnson EC, Eriksson LI: Distinct pharmacologic properties of neuromuscular blocking agents on human neuronal nicotinic acetylcholine receptors: a possible explanation for the train-of-four fade. Anesthesiology. 2006 Sep;105(3):521-33. [PubMed:16931985 ]
Liu M, Dilger JP: Synergy between pairs of competitive antagonists at adult human muscle acetylcholine receptors. Anesth Analg. 2008 Aug;107(2):525-33. doi: 10.1213/ane.0b013e31817b4469. [PubMed:18633030 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

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

van Montfoort JE, Muller M, Groothuis GM, Meijer DK, Koepsell H, Meier PJ: Comparison of "type I" and "type II" organic cation transport by organic cation transporters and organic anion-transporting polypeptides. J Pharmacol Exp Ther. 2001 Jul;298(1):110-5. [PubMed:11408531 ]

Enzyme Details

2. Solute carrier organic anion transporter family member 1A2

General function:: Involved in transporter activity
Specific function:: Mediates the Na(+)-independent transport of organic anions such as sulfobromophthalein (BSP) and conjugated (taurocholate) and unconjugated (cholate) bile acids
Gene Name:: SLCO1A2
Uniprot ID:: P46721
Molecular weight:: 74144.1

References

van Montfoort JE, Hagenbuch B, Fattinger KE, Muller M, Groothuis GM, Meijer DK, Meier PJ: Polyspecific organic anion transporting polypeptides mediate hepatic uptake of amphipathic type II organic cations. J Pharmacol Exp Ther. 1999 Oct;291(1):147-52. [PubMed:10490898 ]

Showing metabocard for Rocuronium (HMDB0014866)

MOL for HMDB0014866 (Rocuronium)

3D MOL for HMDB0014866 (Rocuronium)

3D SDF for HMDB0014866 (Rocuronium)

3D-SDF for HMDB0014866 (Rocuronium)

PDB for HMDB0014866 (Rocuronium)

3D PDB for HMDB0014866 (Rocuronium)

SMILES for HMDB0014866 (Rocuronium)

INCHI for HMDB0014866 (Rocuronium)

Structure for HMDB0014866 (Rocuronium)

3D Structure for HMDB0014866 (Rocuronium)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

References

References

References

Transporters

References

References