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

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

HMDB0015431

Secondary Accession Numbers

HMDB15431

Metabolite Identification

Common Name

Pipecuronium

Description

Pipecuronium is only found in individuals that have used or taken this drug. It is a piperazinyl androstane derivative which is a non-depolarizing neuromuscular blocking agent.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

1338
  Mrv0541 02231215232D          

 47 52  0  0  1  0            999 V2000
    9.3673    1.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811   -1.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0091    2.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5907   -3.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4176    0.2498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943   -0.1303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0676    0.2498    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4750    0.7112    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.6159   -0.5752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9014   -0.1627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3305   -0.1627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3305    0.6623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1507   -0.5809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1441   -1.4402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9014    0.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6159    1.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1111    0.9137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1111   -0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6292   -1.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5926    0.2498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8883   -1.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3860   -0.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3724   -1.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6040   -0.5510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3305    1.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1570    0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971   -1.4462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8301   -0.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8301    0.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752   -0.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6551   -0.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6551    0.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655   -0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942    1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8164    2.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7821   -0.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7821    0.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8778   -2.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708    1.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0727    3.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618   -3.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1900   -0.9008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4730    0.1673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003   -0.8190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1466   -2.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  1  0  0  0
  1 36  1  0  0  0  0
 27  2  1  6  0  0  0
  2 39  1  0  0  0  0
  3 36  2  0  0  0  0
  4 39  2  0  0  0  0
 20  5  1  1  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
 24  6  1  1  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 44  1  1  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 45  1  6  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 46  1  6  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  1  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 13 26  1  1  0  0  0
 14 21  1  0  0  0  0
 14 23  1  0  0  0  0
 14 47  1  6  0  0  0
 15 16  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 27  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 36 42  1  0  0  0  0
 39 43  1  0  0  0  0
M  CHG  2   7   1   8   1
M  END

HMDB0015431
     RDKit          3D
Pipecuronium
105110  0  0  0  0  0  0  0  0999 V2000
   -8.0643   -0.8614   -2.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7152   -1.2527   -1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5716   -2.3527   -1.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5804   -0.4838   -1.9113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3077   -0.9152   -1.4214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2851   -0.8638   -2.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832   -0.4128   -1.9433 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.9116    0.6993    0.1711 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2127    1.1025   -0.1054 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0856    1.3107    0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9466    2.5304    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6101    2.3633   -0.5915 N   0  0  0  0  0  4  0  0  0  0  0  0
    8.3202    3.6004   -0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6814    2.1312   -1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7432    0.9745   -1.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422   -0.5774    0.9426 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6879   -1.5030    0.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5698   -2.2201    1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4953   -3.1589    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6016   -2.0910    2.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863   -1.0863   -0.6224 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.8647    0.0210   -0.3001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9734    0.2944    0.5132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9139    0.0906    1.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8310    1.0627    2.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1080    1.1901    2.0347 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.9129    0.0053    2.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6081    1.5477    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
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 41 99  1  0
 41100  1  0
 41101  1  0
 42102  1  0
 42103  1  0
 43104  1  0
 43105  1  0
M  CHG  2  22   1  39   1
M  END

1338
  Mrv0541 02231215232D          

 47 52  0  0  1  0            999 V2000
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    4.5907   -3.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2   7   1   8   1
M  END
> <DATABASE_ID>
HMDB0015431

> <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)N1CC[N+](C)(C)CC1)N1CC[N+](C)(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C35H62N4O4/c1-24(40)42-32-21-26-9-10-27-28(35(26,4)23-31(32)37-15-19-39(7,8)20-16-37)11-12-34(3)29(27)22-30(33(34)43-25(2)41)36-13-17-38(5,6)18-14-36/h26-33H,9-23H2,1-8H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1

> <INCHI_KEY>
OWWLUIWOFHMHOQ-XGHATYIMSA-N

> <FORMULA>
C35H62N4O4

> <MOLECULAR_WEIGHT>
602.8912

> <EXACT_MASS>
602.477106492

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
72.22363897669769

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-5.276740568610153

> <ALOGPS_LOGS>
-6.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
5.311206439400713

> <JCHEM_POLAR_SURFACE_AREA>
59.080000000000005

> <JCHEM_REFRACTIVITY>
193.0381999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.50e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pipecuronium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015431
     RDKit          3D
Pipecuronium
105110  0  0  0  0  0  0  0  0999 V2000
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   -5.2132   -0.9248    2.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181    0.2599    2.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3094    2.0362    2.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9582    0.7893    3.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3722   -0.8002    1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8336    0.2244    1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1830   -0.3057    3.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4588    2.8455    1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4649    1.9212    3.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1276    3.0205    3.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6455    0.9841   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3721    2.6511    0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0139    2.3747    0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5789    1.6751   -0.9322 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
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 18 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 11 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 42 43  1  0
 35  5  1  0
 43 36  1  0
 32  7  1  0
 16 10  1  0
 26 19  1  0
 27 14  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  5 47  1  1
  6 48  1  0
  6 49  1  0
  7 50  1  1
  8 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  6
 11 56  1  1
 12 57  1  0
 12 58  1  0
 13 59  1  0
 13 60  1  0
 15 61  1  0
 15 62  1  0
 15 63  1  0
 16 64  1  1
 17 65  1  0
 17 66  1  0
 18 67  1  1
 20 68  1  0
 20 69  1  0
 21 70  1  0
 21 71  1  0
 23 72  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  0
 25 79  1  0
 26 80  1  0
 26 81  1  0
 27 82  1  1
 30 83  1  0
 30 84  1  0
 30 85  1  0
 33 86  1  0
 33 87  1  0
 33 88  1  0
 34 89  1  0
 34 90  1  0
 35 91  1  6
 37 92  1  0
 37 93  1  0
 38 94  1  0
 38 95  1  0
 40 96  1  0
 40 97  1  0
 40 98  1  0
 41 99  1  0
 41100  1  0
 41101  1  0
 42102  1  0
 42103  1  0
 43104  1  0
 43105  1  0
M  CHG  2  22   1  39   1
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1338                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      17.486   3.169   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       7.245  -3.464   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      14.950   3.998   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.569  -5.780   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      19.446   0.466   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       7.269  -0.243   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      22.526   0.466   0.000  0.00  0.00           N+1
HETATM    8  N   UNK     0       4.620   1.328   0.000  0.00  0.00           N+1
HETATM    9  C   UNK     0      14.216  -1.074   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.883  -0.304   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.550  -0.304   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.550   1.236   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.481  -1.084   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.469  -2.688   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.883   1.236   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.216   2.006   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.007   1.706   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.007  -0.773   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.241  -2.678   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.906   0.466   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.858  -3.490   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.054  -0.216   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.028  -3.535   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.594  -1.029   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.550   2.776   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.493   0.456   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.581  -2.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.216  -0.867   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.216   1.800   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.927  -0.998   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.287   1.297   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.756  -0.867   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.756   1.800   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.602  -0.212   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.963   2.082   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.457   4.316   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.860  -0.304   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      23.860   1.236   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.239  -5.004   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.865   2.670   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.080   1.345   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.936   5.780   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.902  -5.769   0.000  0.00  0.00           C+0
HETATM   44  H   UNK     0      15.288  -1.681   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      13.950   0.312   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      15.681  -1.529   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      11.474  -3.920   0.000  0.00  0.00           H+0
CONECT    1   17   36                                                       
CONECT    2   27   39                                                       
CONECT    3   36                                                            
CONECT    4   39                                                            
CONECT    5   20   28   29                                                  
CONECT    6   24   30   31                                                  
CONECT    7   32   33   37   38                                             
CONECT    8   34   35   40   41                                             
CONECT    9   10   11   19   44                                             
CONECT   10    9   13   15   45                                             
CONECT   11    9   12   18   46                                             
CONECT   12   11   16   17   25                                             
CONECT   13   10   14   22   26                                             
CONECT   14   13   21   23   47                                             
CONECT   15   10   16                                                       
CONECT   16   12   15                                                       
CONECT   17    1   12   20                                                  
CONECT   18   11   20                                                       
CONECT   19    9   21                                                       
CONECT   20    5   17   18                                                  
CONECT   21   14   19                                                       
CONECT   22   13   24                                                       
CONECT   23   14   27                                                       
CONECT   24    6   22   27                                                  
CONECT   25   12                                                            
CONECT   26   13                                                            
CONECT   27    2   23   24                                                  
CONECT   28    5   32                                                       
CONECT   29    5   33                                                       
CONECT   30    6   34                                                       
CONECT   31    6   35                                                       
CONECT   32    7   28                                                       
CONECT   33    7   29                                                       
CONECT   34    8   30                                                       
CONECT   35    8   31                                                       
CONECT   36    1    3   42                                                  
CONECT   37    7                                                            
CONECT   38    7                                                            
CONECT   39    2    4   43                                                  
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42   36                                                            
CONECT   43   39                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   14                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

COMPND    HMDB0015431
HETATM    1  C1  UNL     1      -8.064  -0.861  -2.235  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.715  -1.253  -1.739  1.00  0.00           C  
HETATM    3  O1  UNL     1      -6.572  -2.353  -1.120  1.00  0.00           O  
HETATM    4  O2  UNL     1      -5.580  -0.484  -1.911  1.00  0.00           O  
HETATM    5  C3  UNL     1      -4.308  -0.915  -1.421  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.285  -0.864  -2.537  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.983  -0.413  -1.943  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.878  -0.793  -2.931  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.350  -0.028  -2.416  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.760  -0.680  -1.147  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.356  -0.697  -0.100  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.021  -1.520   1.093  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.382  -1.214   1.648  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.389  -1.138   0.558  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.508  -2.478  -0.138  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.883  -0.068  -0.407  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.105   0.356  -1.095  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.912   0.699   0.171  1.00  0.00           C  
HETATM   19  N1  UNL     1       5.213   1.103  -0.105  1.00  0.00           N  
HETATM   20  C17 UNL     1       6.086   1.311   0.966  1.00  0.00           C  
HETATM   21  C18 UNL     1       6.947   2.530   0.680  1.00  0.00           C  
HETATM   22  N2  UNL     1       7.610   2.363  -0.592  1.00  0.00           N1+
HETATM   23  C19 UNL     1       8.320   3.600  -0.876  1.00  0.00           C  
HETATM   24  C20 UNL     1       8.573   1.286  -0.548  1.00  0.00           C  
HETATM   25  C21 UNL     1       6.681   2.131  -1.667  1.00  0.00           C  
HETATM   26  C22 UNL     1       5.743   0.975  -1.398  1.00  0.00           C  
HETATM   27  C23 UNL     1       3.742  -0.577   0.943  1.00  0.00           C  
HETATM   28  O3  UNL     1       4.688  -1.503   0.424  1.00  0.00           O  
HETATM   29  C24 UNL     1       5.570  -2.220   1.160  1.00  0.00           C  
HETATM   30  C25 UNL     1       6.495  -3.159   0.454  1.00  0.00           C  
HETATM   31  O4  UNL     1       5.602  -2.091   2.417  1.00  0.00           O  
HETATM   32  C26 UNL     1      -1.686  -1.086  -0.622  1.00  0.00           C  
HETATM   33  C27 UNL     1      -1.697  -2.582  -0.854  1.00  0.00           C  
HETATM   34  C28 UNL     1      -2.725  -0.683   0.401  1.00  0.00           C  
HETATM   35  C29 UNL     1      -3.865   0.021  -0.300  1.00  0.00           C  
HETATM   36  N3  UNL     1      -4.973   0.294   0.513  1.00  0.00           N  
HETATM   37  C30 UNL     1      -4.914   0.091   1.901  1.00  0.00           C  
HETATM   38  C31 UNL     1      -5.831   1.063   2.654  1.00  0.00           C  
HETATM   39  N4  UNL     1      -7.108   1.190   2.035  1.00  0.00           N1+
HETATM   40  C32 UNL     1      -7.913   0.005   2.119  1.00  0.00           C  
HETATM   41  C33 UNL     1      -7.837   2.269   2.710  1.00  0.00           C  
HETATM   42  C34 UNL     1      -7.040   1.581   0.650  1.00  0.00           C  
HETATM   43  C35 UNL     1      -5.608   1.548   0.191  1.00  0.00           C  
HETATM   44  H1  UNL     1      -8.227  -1.394  -3.208  1.00  0.00           H  
HETATM   45  H2  UNL     1      -8.230   0.226  -2.280  1.00  0.00           H  
HETATM   46  H3  UNL     1      -8.808  -1.312  -1.546  1.00  0.00           H  
HETATM   47  H4  UNL     1      -4.439  -1.905  -0.986  1.00  0.00           H  
HETATM   48  H5  UNL     1      -3.214  -1.767  -3.140  1.00  0.00           H  
HETATM   49  H6  UNL     1      -3.599  -0.052  -3.258  1.00  0.00           H  
HETATM   50  H7  UNL     1      -1.880   0.705  -1.866  1.00  0.00           H  
HETATM   51  H8  UNL     1      -0.620  -1.858  -2.817  1.00  0.00           H  
HETATM   52  H9  UNL     1      -1.122  -0.508  -3.956  1.00  0.00           H  
HETATM   53  H10 UNL     1       1.192  -0.112  -3.125  1.00  0.00           H  
HETATM   54  H11 UNL     1       0.016   1.001  -2.249  1.00  0.00           H  
HETATM   55  H12 UNL     1       0.969  -1.747  -1.376  1.00  0.00           H  
HETATM   56  H13 UNL     1      -0.430   0.358   0.255  1.00  0.00           H  
HETATM   57  H14 UNL     1      -0.109  -2.595   0.899  1.00  0.00           H  
HETATM   58  H15 UNL     1      -0.718  -1.270   1.904  1.00  0.00           H  
HETATM   59  H16 UNL     1       1.410  -0.304   2.281  1.00  0.00           H  
HETATM   60  H17 UNL     1       1.675  -2.064   2.310  1.00  0.00           H  
HETATM   61  H18 UNL     1       2.882  -2.404  -1.180  1.00  0.00           H  
HETATM   62  H19 UNL     1       3.331  -3.025   0.413  1.00  0.00           H  
HETATM   63  H20 UNL     1       1.627  -3.122  -0.028  1.00  0.00           H  
HETATM   64  H21 UNL     1       1.531   0.786   0.245  1.00  0.00           H  
HETATM   65  H22 UNL     1       3.604  -0.410  -1.689  1.00  0.00           H  
HETATM   66  H23 UNL     1       2.910   1.306  -1.681  1.00  0.00           H  
HETATM   67  H24 UNL     1       3.255   1.457   0.706  1.00  0.00           H  
HETATM   68  H25 UNL     1       6.757   0.472   1.209  1.00  0.00           H  
HETATM   69  H26 UNL     1       5.491   1.586   1.876  1.00  0.00           H  
HETATM   70  H27 UNL     1       7.725   2.618   1.454  1.00  0.00           H  
HETATM   71  H28 UNL     1       6.385   3.473   0.678  1.00  0.00           H  
HETATM   72  H29 UNL     1       7.625   4.443  -0.622  1.00  0.00           H  
HETATM   73  H30 UNL     1       8.503   3.639  -1.960  1.00  0.00           H  
HETATM   74  H31 UNL     1       9.248   3.682  -0.281  1.00  0.00           H  
HETATM   75  H32 UNL     1       9.389   1.500   0.159  1.00  0.00           H  
HETATM   76  H33 UNL     1       8.090   0.316  -0.354  1.00  0.00           H  
HETATM   77  H34 UNL     1       9.030   1.226  -1.567  1.00  0.00           H  
HETATM   78  H35 UNL     1       7.278   1.871  -2.562  1.00  0.00           H  
HETATM   79  H36 UNL     1       6.075   3.048  -1.808  1.00  0.00           H  
HETATM   80  H37 UNL     1       6.235   0.009  -1.608  1.00  0.00           H  
HETATM   81  H38 UNL     1       4.926   1.081  -2.154  1.00  0.00           H  
HETATM   82  H39 UNL     1       3.835  -0.458   2.044  1.00  0.00           H  
HETATM   83  H40 UNL     1       6.089  -3.442  -0.557  1.00  0.00           H  
HETATM   84  H41 UNL     1       6.577  -4.115   1.021  1.00  0.00           H  
HETATM   85  H42 UNL     1       7.503  -2.737   0.272  1.00  0.00           H  
HETATM   86  H43 UNL     1      -0.664  -2.968  -1.030  1.00  0.00           H  
HETATM   87  H44 UNL     1      -2.076  -3.125   0.037  1.00  0.00           H  
HETATM   88  H45 UNL     1      -2.305  -2.907  -1.703  1.00  0.00           H  
HETATM   89  H46 UNL     1      -2.285  -0.083   1.197  1.00  0.00           H  
HETATM   90  H47 UNL     1      -3.160  -1.612   0.846  1.00  0.00           H  
HETATM   91  H48 UNL     1      -3.469   0.987  -0.677  1.00  0.00           H  
HETATM   92  H49 UNL     1      -5.213  -0.925   2.189  1.00  0.00           H  
HETATM   93  H50 UNL     1      -3.918   0.260   2.361  1.00  0.00           H  
HETATM   94  H51 UNL     1      -5.309   2.036   2.626  1.00  0.00           H  
HETATM   95  H52 UNL     1      -5.958   0.789   3.697  1.00  0.00           H  
HETATM   96  H53 UNL     1      -7.372  -0.800   1.539  1.00  0.00           H  
HETATM   97  H54 UNL     1      -8.834   0.224   1.509  1.00  0.00           H  
HETATM   98  H55 UNL     1      -8.183  -0.306   3.125  1.00  0.00           H  
HETATM   99  H56 UNL     1      -8.459   2.845   1.959  1.00  0.00           H  
HETATM  100  H57 UNL     1      -8.465   1.921   3.525  1.00  0.00           H  
HETATM  101  H58 UNL     1      -7.128   3.021   3.109  1.00  0.00           H  
HETATM  102  H59 UNL     1      -7.645   0.984  -0.029  1.00  0.00           H  
HETATM  103  H60 UNL     1      -7.372   2.651   0.481  1.00  0.00           H  
HETATM  104  H61 UNL     1      -5.014   2.375   0.605  1.00  0.00           H  
HETATM  105  H62 UNL     1      -5.579   1.675  -0.932  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   35   47
CONECT    6    7   48   49
CONECT    7    8   32   50
CONECT    8    9   51   52
CONECT    9   10   53   54
CONECT   10   11   16   55
CONECT   11   12   32   56
CONECT   12   13   57   58
CONECT   13   14   59   60
CONECT   14   15   16   27
CONECT   15   61   62   63
CONECT   16   17   64
CONECT   17   18   65   66
CONECT   18   19   27   67
CONECT   19   20   26
CONECT   20   21   68   69
CONECT   21   22   70   71
CONECT   22   23   24   25
CONECT   23   72   73   74
CONECT   24   75   76   77
CONECT   25   26   78   79
CONECT   26   80   81
CONECT   27   28   82
CONECT   28   29
CONECT   29   30   31   31
CONECT   30   83   84   85
CONECT   32   33   34
CONECT   33   86   87   88
CONECT   34   35   89   90
CONECT   35   36   91
CONECT   36   37   43
CONECT   37   38   92   93
CONECT   38   39   94   95
CONECT   39   40   41   42
CONECT   40   96   97   98
CONECT   41   99  100  101
CONECT   42   43  102  103
CONECT   43  104  105
END

HMDB0015431
     RDKit          3D
Pipecuronium
105110  0  0  0  0  0  0  0  0999 V2000
   -8.0643   -0.8614   -2.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7152   -1.2527   -1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5716   -2.3527   -1.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5804   -0.4838   -1.9113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3077   -0.9152   -1.4214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2851   -0.8638   -2.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832   -0.4128   -1.9433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8776   -0.7928   -2.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3497   -0.0279   -2.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597   -0.6801   -1.1467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3556   -0.6966   -0.0995 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0215   -1.5199    1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.2144    1.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   -1.1382    0.5578 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5084   -2.4775   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8827   -0.0685   -0.4069 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1048    0.3562   -1.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116    0.6993    0.1711 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2127    1.1025   -0.1054 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0856    1.3107    0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9466    2.5304    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6101    2.3633   -0.5915 N   0  0  0  0  0  4  0  0  0  0  0  0
    8.3202    3.6004   -0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5726    1.2863   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6814    2.1312   -1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7432    0.9745   -1.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422   -0.5774    0.9426 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6879   -1.5030    0.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5698   -2.2201    1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4953   -3.1589    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6016   -2.0910    2.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863   -1.0863   -0.6224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6968   -2.5819   -0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7247   -0.6830    0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8647    0.0210   -0.3001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9734    0.2944    0.5132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9139    0.0906    1.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8310    1.0627    2.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1080    1.1901    2.0347 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.9129    0.0053    2.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8374    2.2690    2.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0403    1.5808    0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6081    1.5477    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2265   -1.3937   -3.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2296    0.2258   -2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8083   -1.3118   -1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394   -1.9046   -0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138   -1.7665   -3.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993   -0.0519   -3.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8803    0.7047   -1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6201   -1.8579   -2.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216   -0.5085   -3.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1923   -0.1123   -3.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0159    1.0011   -2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693   -1.7473   -1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300    0.3577    0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1095   -2.5949    0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183   -1.2704    1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102   -0.3041    2.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6750   -2.0644    2.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817   -2.4043   -1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3311   -3.0250    0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275   -3.1224   -0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5314    0.7857    0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6043   -0.4100   -1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103    1.3057   -1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2551    1.4567    0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7573    0.4721    1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4909    1.5861    1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7253    2.6183    1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849    3.4725    0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6250    4.4429   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5026    3.6390   -1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2480    3.6819   -0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3888    1.5003    0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0904    0.3163   -0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0297    1.2263   -1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781    1.8708   -2.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0750    3.0480   -1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2346    0.0094   -1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9257    1.0810   -2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8355   -0.4578    2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0885   -3.4417   -0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5770   -4.1153    1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5033   -2.7371    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6643   -2.9675   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756   -3.1248    0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3049   -2.9075   -1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2846   -0.0835    1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   -1.6123    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4689    0.9872   -0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2132   -0.9248    2.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181    0.2599    2.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3094    2.0362    2.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9582    0.7893    3.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3722   -0.8002    1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8336    0.2244    1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1830   -0.3057    3.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4588    2.8455    1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4649    1.9212    3.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1276    3.0205    3.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6455    0.9841   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3721    2.6511    0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0139    2.3747    0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5789    1.6751   -0.9322 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
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 18 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 11 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 42 43  1  0
 35  5  1  0
 43 36  1  0
 32  7  1  0
 16 10  1  0
 26 19  1  0
 27 14  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  5 47  1  1
  6 48  1  0
  6 49  1  0
  7 50  1  1
  8 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  6
 11 56  1  1
 12 57  1  0
 12 58  1  0
 13 59  1  0
 13 60  1  0
 15 61  1  0
 15 62  1  0
 15 63  1  0
 16 64  1  1
 17 65  1  0
 17 66  1  0
 18 67  1  1
 20 68  1  0
 20 69  1  0
 21 70  1  0
 21 71  1  0
 23 72  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  0
 25 79  1  0
 26 80  1  0
 26 81  1  0
 27 82  1  1
 30 83  1  0
 30 84  1  0
 30 85  1  0
 33 86  1  0
 33 87  1  0
 33 88  1  0
 34 89  1  0
 34 90  1  0
 35 91  1  6
 37 92  1  0
 37 93  1  0
 38 94  1  0
 38 95  1  0
 40 96  1  0
 40 97  1  0
 40 98  1  0
 41 99  1  0
 41100  1  0
 41101  1  0
 42102  1  0
 42103  1  0
 43104  1  0
 43105  1  0
M  CHG  2  22   1  39   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Pipecurium	HMDB
Pipecuronium bromide	HMDB
Arduan	HMDB
Dibromide, dihydrate pipecuronium	HMDB
Pipecuronium dibromide, (16 alpha)-isomer	HMDB
Bromide, pipecuronium	HMDB
Pipecuronium dibromide, (3 beta)-isomer	HMDB
Pipecuronium dibromide, dihydrate	HMDB
Bromide, pipecurium	HMDB
Dibromide pipecuronium	HMDB
Pipecuronium dibromide, (17 alpha)-isomer	HMDB
Dihydrate pipecuronium dibromide	HMDB
Pipecurium bromide	HMDB
Pipecuronium, dibromide	HMDB

Chemical Formula

C₃₅H₆₂N₄O₄

Average Molecular Weight

602.8912

Monoisotopic Molecular Weight

602.477106492

IUPAC Name

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

Traditional Name

pipecuronium

CAS Registry Number

68399-58-6

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)N1CC[N+](C)(C)CC1)N1CC[N+](C)(C)CC1

InChI Identifier

InChI=1S/C35H62N4O4/c1-24(40)42-32-21-26-9-10-27-28(35(26,4)23-31(32)37-15-19-39(7,8)20-16-37)11-12-34(3)29(27)22-30(33(34)43-25(2)41)36-13-17-38(5,6)18-14-36/h26-33H,9-23H2,1-8H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1

InChI Key

OWWLUIWOFHMHOQ-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
N-methylpiperazine
N-alkylpiperazine
1,4-diazinane
Dicarboxylic acid or derivatives
Piperazine
Tetraalkylammonium salt
Quaternary ammonium salt
Amino acid or derivatives
Carboxylic acid ester
Tertiary amine
Tertiary aliphatic amine
Azacycle
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Amine
Carbonyl group
Organic nitrogen compound
Organic salt
Organic cation
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

steroid ester (CHEBI:8230 )

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: HMDB0015431)

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	9.5e-05 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	9.5e-05 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-5.3	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Basic)	5.31	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	59.08 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	193.04 m³·mol⁻¹	ChemAxon
Polarizability	72.22 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]-	257.639	30932474
DeepCCS	[M+Na]+	231.627	30932474
AllCCS	[M+H]+	251.7	32859911
AllCCS	[M+H-H2O]+	251.0	32859911
AllCCS	[M+NH4]+	252.3	32859911
AllCCS	[M+Na]+	252.5	32859911
AllCCS	[M-H]-	226.7	32859911
AllCCS	[M+Na-2H]-	228.0	32859911
AllCCS	[M+HCOO]-	229.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.94 minutes	32390414
Predicted by Siyang on May 30, 2022	10.9812 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.12 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	530.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	484.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	171.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	197.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	186.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	97.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	296.9 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	342.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1494.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	780.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	69.3 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	1061.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	230.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	318.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	718.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	1049.9 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	179.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pipecuronium	[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)N1CC[N+](C)(C)CC1)N1CC[N+](C)(C)CC1	2693.4	Standard polar	33892256
Pipecuronium	[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)N1CC[N+](C)(C)CC1)N1CC[N+](C)(C)CC1	2498.8	Standard non polar	33892256
Pipecuronium	[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)N1CC[N+](C)(C)CC1)N1CC[N+](C)(C)CC1	4209.3	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)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

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 DB01338	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01338	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01338

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

45517

KEGG Compound ID

C07554

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pipecuronium bromide

METLIN ID

Not Available

PubChem Compound

50192

PDB ID

Not Available

ChEBI ID

775157

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

Simon G, Biro K, Karpati E, Tuba Z: The effect of the steroid muscle relaxant pipecurium bromide on the acetylcholinesterase activity of red blood cells in vitro. Arzneimittelforschung. 1980;30(2a):360-3. [PubMed:6248079 ]

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

Karpati E, Biro K, Kukorelli T: [Investigation of neuromuscular blocking agents at Richter Ltd]. Acta Pharm Hung. 2002;72(1):37-48. [PubMed:12426786 ]

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

Karpati E, Biro K, Kukorelli T: [Investigation of neuromuscular blocking agents at Richter Ltd]. Acta Pharm Hung. 2002;72(1):37-48. [PubMed:12426786 ]
Zappi L, Song P, Nicosia S, Nicosia F, Rehder K: Do pipecuronium and rocuronium affect human bronchial smooth muscle? Anesthesiology. 1999 Dec;91(6):1616-21. [PubMed:10598601 ]
Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]

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 ]
Karpati E, Biro K, Kukorelli T: [Investigation of neuromuscular blocking agents at Richter Ltd]. Acta Pharm Hung. 2002;72(1):37-48. [PubMed:12426786 ]
Kiss JP, Windisch K, Balla A, Sershen H, Lajtha A: Dual effect of DMPP on the resting release of noradrenaline from rat hippocampal slices. Brain Res Bull. 1997;43(3):257-62. [PubMed:9227834 ]
Torocsik A, Oberfrank F, Sershen H, Lajtha A, Nemesy K, Vizi ES: Characterization of somatodendritic neuronal nicotinic receptors located on the myenteric plexus. Eur J Pharmacol. 1991 Sep 24;202(3):297-302. [PubMed:1748153 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Showing metabocard for Pipecuronium (HMDB0015431)

MOL for HMDB0015431 (Pipecuronium)

3D MOL for HMDB0015431 (Pipecuronium)

3D SDF for HMDB0015431 (Pipecuronium)

3D-SDF for HMDB0015431 (Pipecuronium)

PDB for HMDB0015431 (Pipecuronium)

3D PDB for HMDB0015431 (Pipecuronium)

SMILES for HMDB0015431 (Pipecuronium)

INCHI for HMDB0015431 (Pipecuronium)

Structure for HMDB0015431 (Pipecuronium)

3D Structure for HMDB0015431 (Pipecuronium)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

NMR Spectra

Enzymes

References

References

References

References