Hmdb loader

Showing metabocard for Atracurium (HMDB0014870)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:50 UTC
Update Date2022-03-07 02:51:46 UTC
HMDB IDHMDB0014870
Secondary Accession Numbers
  • HMDB14870
Metabolite Identification
Common NameAtracurium
DescriptionAtracurium is only found in individuals that have used or taken this drug. It is a non-depolarizing neuromuscular blocking agent with short duration of action. Its lack of significant cardiovascular effects and its lack of dependence on good kidney function for elimination provide clinical advantage over alternate non-depolarizing neuromuscular blocking agents. [PubChem]Atracurium antagonizes the neurotransmitter action of acetylcholine by binding competitively with cholinergic receptor sites on the motor end-plate. This antagonism is inhibited, and neuromuscular block reversed, by acetylcholinesterase inhibitors such as neostigmine, edrophonium, and pyridostigmine.
Structure
Data?1582753230
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0014870 (Atracurium)

732
  Mrv0541 02231214582D          

 67 72  0  0  1  0            999 V2000
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M  CHG  2  13   1  14   1
M  END
Download

3D MOL for HMDB0014870 (Atracurium)

HMDB0014870
     RDKit          3D
Atracurium
139144  0  0  0  0  0  0  0  0999 V2000
  -13.7815    4.4272    1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  21   1  38   1
M  END
Download

3D SDF for HMDB0014870 (Atracurium)

732
  Mrv0541 02231214582D          

 67 72  0  0  1  0            999 V2000
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M  CHG  2  13   1  14   1
M  END
> <DATABASE_ID>
HMDB0014870

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C(CC2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3C2CC2=CC(OC)=C(OC)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2

> <INCHI_KEY>
YXSLJKQTIDHPOT-UHFFFAOYSA-N

> <FORMULA>
C53H72N2O12

> <MOLECULAR_WEIGHT>
929.145

> <EXACT_MASS>
928.508525778

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
104.67305300661987

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(3,4-dimethoxyphenyl)methyl]-2-[3-({5-[(3-{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl}propanoyl)oxy]pentyl}oxy)-3-oxopropyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
-0.9590320619434906

> <ALOGPS_LOGS>
-7.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
19.618566918135095

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.016506926807132

> <JCHEM_PKA_STRONGEST_BASIC>
-4.114322707937125

> <JCHEM_POLAR_SURFACE_AREA>
126.44000000000003

> <JCHEM_REFRACTIVITY>
280.6771999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
atracurium

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0014870 (Atracurium)

HMDB0014870
     RDKit          3D
Atracurium
139144  0  0  0  0  0  0  0  0999 V2000
  -13.7815    4.4272    1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4749    3.1780    1.7448 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1251    2.7828    1.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2228    3.6033    1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8730    3.2163    0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3834    2.0480    1.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0156    1.6432    1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3668    0.9262    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9693   -0.3677   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3724   -1.2754    0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9474   -2.4862    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3614   -3.4036    1.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3241   -3.3926    2.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1426   -2.8358   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7195   -4.0271   -1.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6906    0.2299   -2.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3823    0.8113   -1.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3849    2.7806   -1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4485    2.2038   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2728    1.3815    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5357    1.2556   -2.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6722   -0.2526   -0.7820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8528   -0.8921   -1.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8434    0.1245   -2.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350    0.6521   -1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9805    1.6931   -1.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399    2.1576   -0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655    1.1365    0.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022    0.4858   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262    0.8591   -1.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3135   -0.6013    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3273   -1.0343   -0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2026   -2.0834   -0.2769 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.4699   -2.8064    0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4638   -3.0113   -1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643   -2.2913   -2.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9873   -1.2793   -2.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7544    0.1265   -2.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5388    0.6220   -3.8532 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2450    1.0424   -4.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9588    0.5932   -1.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9567    1.5105   -1.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2630    1.9810   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1704    0.1105   -0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9028   -0.6402    2.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9029    0.0116    3.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1999   -0.1414    3.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2417    0.5283    3.9604 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8234    1.3790    5.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5721   -0.9666    2.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9059   -1.0757    1.9129 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4477   -1.8500    0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5516   -1.6215    1.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3480    1.2473    2.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6721    1.6053    2.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5714    0.7694    2.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2418   -0.4719    3.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8911    4.5610    1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4772    4.4037    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2182    5.2212    1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5537    4.5472    0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  21   1  38   1
M  END
Download

PDB for HMDB0014870 (Atracurium)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 732                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      35.357  -5.526   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       8.332  10.077   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      35.357  -2.371   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      11.064  11.654   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      23.966  -2.051   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      17.036   1.950   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      23.966  -4.719   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      14.726   0.616   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      32.588 -11.649   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.414   4.617   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      35.255 -10.109   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.414   7.697   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      28.587  -4.719   0.000  0.00  0.00           N+1
HETATM   14  N   UNK     0      12.416   4.617   0.000  0.00  0.00           N+1
HETATM   15  C   UNK     0      29.920  -5.489   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.082   5.387   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.587  -3.179   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.750   5.387   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      27.046  -4.719   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.186   3.283   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      31.254  -4.719   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.082   6.927   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      29.920  -2.409   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.750   6.927   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      27.816  -6.052   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.646   3.283   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      29.920  -7.029   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.748   4.617   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      31.254  -3.179   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.416   7.697   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.276  -3.385   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.726   3.283   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      32.630  -5.542   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.681   7.708   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      31.254  -7.799   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.415   5.387   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      32.630  -2.355   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.441   9.301   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      34.026  -4.751   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.668   9.312   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      34.026  -3.147   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.058  10.114   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.736  -3.385   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.496   1.950   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      31.254  -9.339   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.081   4.617   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      32.588  -7.029   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.415   6.927   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      32.588 -10.109   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.748   5.387   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      33.921  -7.799   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.081   7.697   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      33.921  -9.339   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.748   6.927   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      22.426  -2.051   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      17.806   0.616   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      21.656  -0.718   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      19.346   0.616   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      36.693  -4.761   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.326  11.617   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      20.116  -0.718   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      35.351  -0.831   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      12.400  12.419   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      31.254 -12.419   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       4.414   3.077   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      35.255 -11.649   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       3.080   6.927   0.000  0.00  0.00           C+0
CONECT    1   39   59                                                       
CONECT    2   40   60                                                       
CONECT    3   41   62                                                       
CONECT    4   42   63                                                       
CONECT    5   43   55                                                       
CONECT    6   44   56                                                       
CONECT    7   43                                                            
CONECT    8   44                                                            
CONECT    9   49   64                                                       
CONECT   10   50   65                                                       
CONECT   11   53   66                                                       
CONECT   12   54   67                                                       
CONECT   13   15   17   19   25                                             
CONECT   14   16   18   20   26                                             
CONECT   15   13   21   27                                                  
CONECT   16   14   22   28                                                  
CONECT   17   13   23                                                       
CONECT   18   14   24                                                       
CONECT   19   13   31                                                       
CONECT   20   14   32                                                       
CONECT   21   15   29   33                                                  
CONECT   22   16   30   34                                                  
CONECT   23   17   29                                                       
CONECT   24   18   30                                                       
CONECT   25   13                                                            
CONECT   26   14                                                            
CONECT   27   15   35                                                       
CONECT   28   16   36                                                       
CONECT   29   21   23   37                                                  
CONECT   30   22   24   38                                                  
CONECT   31   19   43                                                       
CONECT   32   20   44                                                       
CONECT   33   21   39                                                       
CONECT   34   22   40                                                       
CONECT   35   27   45   47                                                  
CONECT   36   28   46   48                                                  
CONECT   37   29   41                                                       
CONECT   38   30   42                                                       
CONECT   39    1   33   41                                                  
CONECT   40    2   34   42                                                  
CONECT   41    3   37   39                                                  
CONECT   42    4   38   40                                                  
CONECT   43    5    7   31                                                  
CONECT   44    6    8   32                                                  
CONECT   45   35   49                                                       
CONECT   46   36   50                                                       
CONECT   47   35   51                                                       
CONECT   48   36   52                                                       
CONECT   49    9   45   53                                                  
CONECT   50   10   46   54                                                  
CONECT   51   47   53                                                       
CONECT   52   48   54                                                       
CONECT   53   11   49   51                                                  
CONECT   54   12   50   52                                                  
CONECT   55    5   57                                                       
CONECT   56    6   58                                                       
CONECT   57   55   61                                                       
CONECT   58   56   61                                                       
CONECT   59    1                                                            
CONECT   60    2                                                            
CONECT   61   57   58                                                       
CONECT   62    3                                                            
CONECT   63    4                                                            
CONECT   64    9                                                            
CONECT   65   10                                                            
CONECT   66   11                                                            
CONECT   67   12                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  144    0
END
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3D PDB for HMDB0014870 (Atracurium)

COMPND    HMDB0014870
HETATM    1  C1  UNL     1     -13.781   4.427   1.090  1.00  0.00           C  
HETATM    2  O1  UNL     1     -13.475   3.178   1.745  1.00  0.00           O  
HETATM    3  C2  UNL     1     -12.125   2.783   1.662  1.00  0.00           C  
HETATM    4  C3  UNL     1     -11.223   3.603   1.033  1.00  0.00           C  
HETATM    5  C4  UNL     1      -9.873   3.216   0.941  1.00  0.00           C  
HETATM    6  C5  UNL     1      -9.383   2.048   1.446  1.00  0.00           C  
HETATM    7  C6  UNL     1      -8.016   1.643   1.430  1.00  0.00           C  
HETATM    8  C7  UNL     1      -7.367   0.926   0.322  1.00  0.00           C  
HETATM    9  C8  UNL     1      -7.969  -0.368  -0.071  1.00  0.00           C  
HETATM   10  C9  UNL     1      -8.372  -1.275   0.880  1.00  0.00           C  
HETATM   11  C10 UNL     1      -8.947  -2.486   0.612  1.00  0.00           C  
HETATM   12  O2  UNL     1      -9.361  -3.404   1.528  1.00  0.00           O  
HETATM   13  C11 UNL     1      -9.324  -3.393   2.904  1.00  0.00           C  
HETATM   14  C12 UNL     1      -9.143  -2.836  -0.733  1.00  0.00           C  
HETATM   15  O3  UNL     1      -9.720  -4.027  -1.079  1.00  0.00           O  
HETATM   16  C13 UNL     1      -9.947  -4.374  -2.426  1.00  0.00           C  
HETATM   17  C14 UNL     1      -8.732  -1.919  -1.701  1.00  0.00           C  
HETATM   18  C15 UNL     1      -8.162  -0.720  -1.387  1.00  0.00           C  
HETATM   19  C16 UNL     1      -7.691   0.230  -2.443  1.00  0.00           C  
HETATM   20  C17 UNL     1      -6.382   0.811  -1.829  1.00  0.00           C  
HETATM   21  N1  UNL     1      -6.665   1.637  -0.688  1.00  0.00           N1+
HETATM   22  C18 UNL     1      -7.385   2.781  -1.260  1.00  0.00           C  
HETATM   23  C19 UNL     1      -5.448   2.204  -0.152  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.273   1.381   0.082  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.499   0.820  -1.019  1.00  0.00           C  
HETATM   26  O4  UNL     1      -3.536   1.256  -2.187  1.00  0.00           O  
HETATM   27  O5  UNL     1      -2.672  -0.253  -0.782  1.00  0.00           O  
HETATM   28  C22 UNL     1      -1.853  -0.892  -1.745  1.00  0.00           C  
HETATM   29  C23 UNL     1      -0.843   0.125  -2.312  1.00  0.00           C  
HETATM   30  C24 UNL     1      -0.035   0.652  -1.145  1.00  0.00           C  
HETATM   31  C25 UNL     1       0.980   1.693  -1.537  1.00  0.00           C  
HETATM   32  C26 UNL     1       1.740   2.158  -0.309  1.00  0.00           C  
HETATM   33  O6  UNL     1       2.465   1.136   0.322  1.00  0.00           O  
HETATM   34  C27 UNL     1       3.502   0.486  -0.366  1.00  0.00           C  
HETATM   35  O7  UNL     1       3.726   0.859  -1.527  1.00  0.00           O  
HETATM   36  C28 UNL     1       4.313  -0.601   0.242  1.00  0.00           C  
HETATM   37  C29 UNL     1       5.327  -1.034  -0.819  1.00  0.00           C  
HETATM   38  N2  UNL     1       6.203  -2.083  -0.277  1.00  0.00           N1+
HETATM   39  C30 UNL     1       5.470  -2.806   0.751  1.00  0.00           C  
HETATM   40  C31 UNL     1       6.464  -3.011  -1.332  1.00  0.00           C  
HETATM   41  C32 UNL     1       6.964  -2.291  -2.576  1.00  0.00           C  
HETATM   42  C33 UNL     1       7.987  -1.279  -2.170  1.00  0.00           C  
HETATM   43  C34 UNL     1       8.770  -0.802  -3.180  1.00  0.00           C  
HETATM   44  C35 UNL     1       9.754   0.126  -2.926  1.00  0.00           C  
HETATM   45  O8  UNL     1      10.539   0.622  -3.853  1.00  0.00           O  
HETATM   46  C36 UNL     1      11.245   1.042  -4.818  1.00  0.00           C  
HETATM   47  C37 UNL     1       9.959   0.593  -1.603  1.00  0.00           C  
HETATM   48  O9  UNL     1      10.957   1.511  -1.383  1.00  0.00           O  
HETATM   49  C38 UNL     1      11.263   1.981  -0.104  1.00  0.00           C  
HETATM   50  C39 UNL     1       9.170   0.110  -0.614  1.00  0.00           C  
HETATM   51  C40 UNL     1       8.157  -0.848  -0.869  1.00  0.00           C  
HETATM   52  C41 UNL     1       7.346  -1.372   0.255  1.00  0.00           C  
HETATM   53  C42 UNL     1       8.094  -2.177   1.257  1.00  0.00           C  
HETATM   54  C43 UNL     1       9.227  -1.480   1.905  1.00  0.00           C  
HETATM   55  C44 UNL     1       8.903  -0.640   2.984  1.00  0.00           C  
HETATM   56  C45 UNL     1       9.903   0.012   3.647  1.00  0.00           C  
HETATM   57  C46 UNL     1      11.200  -0.141   3.282  1.00  0.00           C  
HETATM   58  O10 UNL     1      12.242   0.528   3.960  1.00  0.00           O  
HETATM   59  C47 UNL     1      11.823   1.379   5.037  1.00  0.00           C  
HETATM   60  C48 UNL     1      11.572  -0.967   2.220  1.00  0.00           C  
HETATM   61  O11 UNL     1      12.906  -1.076   1.913  1.00  0.00           O  
HETATM   62  C49 UNL     1      13.448  -1.850   0.899  1.00  0.00           C  
HETATM   63  C50 UNL     1      10.552  -1.621   1.552  1.00  0.00           C  
HETATM   64  C51 UNL     1     -10.348   1.247   2.078  1.00  0.00           C  
HETATM   65  C52 UNL     1     -11.672   1.605   2.180  1.00  0.00           C  
HETATM   66  O12 UNL     1     -12.571   0.769   2.818  1.00  0.00           O  
HETATM   67  C53 UNL     1     -12.242  -0.472   3.403  1.00  0.00           C  
HETATM   68  H1  UNL     1     -14.891   4.561   1.083  1.00  0.00           H  
HETATM   69  H2  UNL     1     -13.477   4.404   0.013  1.00  0.00           H  
HETATM   70  H3  UNL     1     -13.218   5.221   1.581  1.00  0.00           H  
HETATM   71  H4  UNL     1     -11.554   4.547   0.623  1.00  0.00           H  
HETATM   72  H5  UNL     1      -9.261   3.952   0.451  1.00  0.00           H  
HETATM   73  H6  UNL     1      -7.841   1.019   2.367  1.00  0.00           H  
HETATM   74  H7  UNL     1      -7.338   2.542   1.659  1.00  0.00           H  
HETATM   75  H8  UNL     1      -6.409   0.457   0.912  1.00  0.00           H  
HETATM   76  H9  UNL     1      -8.230  -1.052   1.947  1.00  0.00           H  
HETATM   77  H10 UNL     1      -9.096  -2.384   3.301  1.00  0.00           H  
HETATM   78  H11 UNL     1      -8.616  -4.172   3.271  1.00  0.00           H  
HETATM   79  H12 UNL     1     -10.369  -3.634   3.266  1.00  0.00           H  
HETATM   80  H13 UNL     1     -10.262  -3.470  -3.023  1.00  0.00           H  
HETATM   81  H14 UNL     1      -9.095  -4.829  -2.936  1.00  0.00           H  
HETATM   82  H15 UNL     1     -10.864  -5.038  -2.494  1.00  0.00           H  
HETATM   83  H16 UNL     1      -8.842  -2.123  -2.774  1.00  0.00           H  
HETATM   84  H17 UNL     1      -7.355  -0.376  -3.295  1.00  0.00           H  
HETATM   85  H18 UNL     1      -8.412   1.008  -2.629  1.00  0.00           H  
HETATM   86  H19 UNL     1      -6.021   1.453  -2.693  1.00  0.00           H  
HETATM   87  H20 UNL     1      -5.778  -0.052  -1.600  1.00  0.00           H  
HETATM   88  H21 UNL     1      -8.453   2.601  -1.408  1.00  0.00           H  
HETATM   89  H22 UNL     1      -7.247   3.617  -0.555  1.00  0.00           H  
HETATM   90  H23 UNL     1      -6.872   3.117  -2.198  1.00  0.00           H  
HETATM   91  H24 UNL     1      -5.141   2.976  -0.948  1.00  0.00           H  
HETATM   92  H25 UNL     1      -5.642   2.863   0.728  1.00  0.00           H  
HETATM   93  H26 UNL     1      -4.422   0.588   0.881  1.00  0.00           H  
HETATM   94  H27 UNL     1      -3.520   2.062   0.632  1.00  0.00           H  
HETATM   95  H28 UNL     1      -1.238  -1.627  -1.186  1.00  0.00           H  
HETATM   96  H29 UNL     1      -2.389  -1.417  -2.534  1.00  0.00           H  
HETATM   97  H30 UNL     1      -0.142  -0.430  -2.982  1.00  0.00           H  
HETATM   98  H31 UNL     1      -1.390   0.887  -2.861  1.00  0.00           H  
HETATM   99  H32 UNL     1      -0.740   1.133  -0.427  1.00  0.00           H  
HETATM  100  H33 UNL     1       0.423  -0.207  -0.620  1.00  0.00           H  
HETATM  101  H34 UNL     1       1.643   1.352  -2.350  1.00  0.00           H  
HETATM  102  H35 UNL     1       0.457   2.604  -1.940  1.00  0.00           H  
HETATM  103  H36 UNL     1       0.967   2.501   0.435  1.00  0.00           H  
HETATM  104  H37 UNL     1       2.367   3.052  -0.523  1.00  0.00           H  
HETATM  105  H38 UNL     1       4.795  -0.220   1.138  1.00  0.00           H  
HETATM  106  H39 UNL     1       3.634  -1.482   0.414  1.00  0.00           H  
HETATM  107  H40 UNL     1       4.708  -1.394  -1.664  1.00  0.00           H  
HETATM  108  H41 UNL     1       5.905  -0.157  -1.120  1.00  0.00           H  
HETATM  109  H42 UNL     1       5.164  -2.170   1.585  1.00  0.00           H  
HETATM  110  H43 UNL     1       4.612  -3.274   0.216  1.00  0.00           H  
HETATM  111  H44 UNL     1       6.088  -3.648   1.103  1.00  0.00           H  
HETATM  112  H45 UNL     1       5.466  -3.435  -1.624  1.00  0.00           H  
HETATM  113  H46 UNL     1       7.097  -3.880  -1.056  1.00  0.00           H  
HETATM  114  H47 UNL     1       6.134  -1.729  -3.046  1.00  0.00           H  
HETATM  115  H48 UNL     1       7.333  -3.037  -3.274  1.00  0.00           H  
HETATM  116  H49 UNL     1       8.631  -1.133  -4.224  1.00  0.00           H  
HETATM  117  H50 UNL     1      12.033   0.297  -5.213  1.00  0.00           H  
HETATM  118  H51 UNL     1      11.944   1.949  -4.617  1.00  0.00           H  
HETATM  119  H52 UNL     1      10.645   1.337  -5.741  1.00  0.00           H  
HETATM  120  H53 UNL     1      12.060   1.296   0.295  1.00  0.00           H  
HETATM  121  H54 UNL     1      10.422   2.111   0.583  1.00  0.00           H  
HETATM  122  H55 UNL     1      11.697   3.014  -0.244  1.00  0.00           H  
HETATM  123  H56 UNL     1       9.278   0.481   0.395  1.00  0.00           H  
HETATM  124  H57 UNL     1       6.915  -0.484   0.786  1.00  0.00           H  
HETATM  125  H58 UNL     1       8.474  -3.141   0.848  1.00  0.00           H  
HETATM  126  H59 UNL     1       7.409  -2.481   2.091  1.00  0.00           H  
HETATM  127  H60 UNL     1       7.866  -0.529   3.274  1.00  0.00           H  
HETATM  128  H61 UNL     1       9.640   0.662   4.482  1.00  0.00           H  
HETATM  129  H62 UNL     1      12.672   1.828   5.572  1.00  0.00           H  
HETATM  130  H63 UNL     1      11.208   2.209   4.636  1.00  0.00           H  
HETATM  131  H64 UNL     1      11.236   0.738   5.734  1.00  0.00           H  
HETATM  132  H65 UNL     1      12.719  -2.133   0.124  1.00  0.00           H  
HETATM  133  H66 UNL     1      14.221  -1.193   0.383  1.00  0.00           H  
HETATM  134  H67 UNL     1      13.990  -2.741   1.315  1.00  0.00           H  
HETATM  135  H68 UNL     1      10.813  -2.268   0.710  1.00  0.00           H  
HETATM  136  H69 UNL     1     -10.059   0.331   2.500  1.00  0.00           H  
HETATM  137  H70 UNL     1     -13.140  -0.817   3.998  1.00  0.00           H  
HETATM  138  H71 UNL     1     -11.404  -0.427   4.109  1.00  0.00           H  
HETATM  139  H72 UNL     1     -12.076  -1.266   2.654  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3
CONECT    3    4    4   65
CONECT    4    5   71
CONECT    5    6    6   72
CONECT    6    7   64
CONECT    7    8   73   74
CONECT    8    9   21   75
CONECT    9   10   10   18
CONECT   10   11   76
CONECT   11   12   14   14
CONECT   12   13
CONECT   13   77   78   79
CONECT   14   15   17
CONECT   15   16
CONECT   16   80   81   82
CONECT   17   18   18   83
CONECT   18   19
CONECT   19   20   84   85
CONECT   20   21   86   87
CONECT   21   22   23
CONECT   22   88   89   90
CONECT   23   24   91   92
CONECT   24   25   93   94
CONECT   25   26   26   27
CONECT   27   28
CONECT   28   29   95   96
CONECT   29   30   97   98
CONECT   30   31   99  100
CONECT   31   32  101  102
CONECT   32   33  103  104
CONECT   33   34
CONECT   34   35   35   36
CONECT   36   37  105  106
CONECT   37   38  107  108
CONECT   38   39   40   52
CONECT   39  109  110  111
CONECT   40   41  112  113
CONECT   41   42  114  115
CONECT   42   43   43   51
CONECT   43   44  116
CONECT   44   45   47   47
CONECT   45   46
CONECT   46  117  118  119
CONECT   47   48   50
CONECT   48   49
CONECT   49  120  121  122
CONECT   50   51   51  123
CONECT   51   52
CONECT   52   53  124
CONECT   53   54  125  126
CONECT   54   55   55   63
CONECT   55   56  127
CONECT   56   57   57  128
CONECT   57   58   60
CONECT   58   59
CONECT   59  129  130  131
CONECT   60   61   63   63
CONECT   61   62
CONECT   62  132  133  134
CONECT   63  135
CONECT   64   65   65  136
CONECT   65   66
CONECT   66   67
CONECT   67  137  138  139
END
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SMILES for HMDB0014870 (Atracurium)

COC1=C(OC)C=C(CC2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3C2CC2=CC(OC)=C(OC)C=C2)C=C1
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INCHI for HMDB0014870 (Atracurium)

InChI=1S/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-[(3,4-Dimethoxyphenyl)methyl]-2-[3-({5-[(3-{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl}propanoyl)oxy]pentyl}oxy)-3-oxopropyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-iumChEBI
Atracurium besilateHMDB
Atracurium dibesylateHMDB
Pisa brand OF atracurium besilateHMDB
Besilate, atracuriumHMDB
Glaxo wellcome brand OF atracurium besilateHMDB
Wellcome brand OF atracurium besilateHMDB
BW33aHMDB
TracriumHMDB
Atracurium besylateHMDB
BW 33aHMDB
BW-33aHMDB
RelatracHMDB
Chemical FormulaC53H72N2O12
Average Molecular Weight929.145
Monoisotopic Molecular Weight928.508525778
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-2-[3-({5-[(3-{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl}propanoyl)oxy]pentyl}oxy)-3-oxopropyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium
Traditional Nameatracurium
CAS Registry Number64228-79-1
SMILES
COC1=C(OC)C=C(CC2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3C2CC2=CC(OC)=C(OC)C=C2)C=C1
InChI Identifier
InChI=1S/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2
InChI KeyYXSLJKQTIDHPOT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsoquinolines and derivatives
Sub ClassBenzylisoquinolines
Direct ParentBenzylisoquinolines
Alternative Parents
Substituents
  • Benzylisoquinoline
  • Tetrahydroisoquinoline
  • Dimethoxybenzene
  • O-dimethoxybenzene
  • Anisole
  • Phenol ether
  • Phenoxy compound
  • Methoxybenzene
  • Aralkylamine
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Dicarboxylic acid or derivatives
  • Tetraalkylammonium salt
  • Quaternary ammonium salt
  • Carboxylic acid ester
  • Azacycle
  • Carboxylic acid derivative
  • Ether
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Amine
  • Organic salt
  • Carbonyl group
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point185 - 194 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility2.3e-05 g/LNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.3e-05 g/LALOGPS
logP3.41ALOGPS
logP-0.96ChemAxon
logS-7.6ALOGPS
pKa (Strongest Acidic)19.02ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area126.44 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity280.68 m³·mol⁻¹ChemAxon
Polarizability104.67 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+296.42430932474
DeepCCS[M-H]-294.52930932474
DeepCCS[M-2H]-328.05530932474
DeepCCS[M+Na]+302.20230932474
AllCCS[M+H]+328.632859911
AllCCS[M+H-H2O]+328.432859911
AllCCS[M+NH4]+328.832859911
AllCCS[M+Na]+328.832859911
AllCCS[M-H]-252.532859911
AllCCS[M+Na-2H]-254.132859911
AllCCS[M+HCOO]-255.932859911

Predicted Kovats Retention Indices

Not Available
Spectra

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00732 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00732 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID43067
KEGG Compound IDC07548
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAtracurium
METLIN IDNot Available
PubChem Compound47319
PDB IDNot Available
ChEBI ID2914
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. 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
  1. 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 ]
  2. 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 ]
  3. 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 ]