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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 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

HMDB0015429

Secondary Accession Numbers

HMDB15429

Metabolite Identification

Common Name

Metocurine

Description

Metocurine is only found in individuals that have used or taken this drug. It is a non-depolarizing muscle relaxant. Patients on chronic anticonvulsant drugs are relatively resistant to metocurine.(PMID: 9915319 )Metocurine 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

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

1336
  Mrv0541 02231215232D          

 50 56  0  0  1  0            999 V2000
    4.6298    1.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480   -1.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824    1.9661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824    3.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2164   -3.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2846   -1.6909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5598    2.3815    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4799   -3.0217    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.8453    1.9689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1135   -2.4934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5598    3.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205   -3.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307    2.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453    3.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8879   -2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6317    1.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307    3.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3949   -4.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9751    1.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3904    2.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797   -1.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0286   -3.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613   -3.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   -2.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163    1.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442    0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5216   -2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163    3.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922   -0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030   -3.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017    2.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2960   -2.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017    3.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4367   -3.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6317   -0.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8693    0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173   -0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797   -0.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173    0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442   -0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6298   -0.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922    0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2818   -0.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8693   -0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2630    2.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824    4.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -4.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1153   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    1.5711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906   -2.2620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 39  1  0  0  0  0
  2 32  1  0  0  0  0
  2 40  1  0  0  0  0
  3 31  1  0  0  0  0
  3 45  1  0  0  0  0
  4 33  1  0  0  0  0
  4 46  1  0  0  0  0
  5 34  1  0  0  0  0
  5 47  1  0  0  0  0
  6 44  1  0  0  0  0
  6 48  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 49  1  1  0  0  0
 10 15  1  0  0  0  0
 10 21  1  0  0  0  0
 10 50  1  6  0  0  0
 11 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  2  0  0  0  0
 14 17  1  0  0  0  0
 15 22  1  0  0  0  0
 15 27  2  0  0  0  0
 16 26  1  0  0  0  0
 17 28  2  0  0  0  0
 18 22  1  0  0  0  0
 21 29  1  0  0  0  0
 22 30  2  0  0  0  0
 25 31  1  0  0  0  0
 26 35  2  0  0  0  0
 26 36  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 37  2  0  0  0  0
 29 38  1  0  0  0  0
 30 34  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 35 40  1  0  0  0  0
 36 43  2  0  0  0  0
 37 41  1  0  0  0  0
 38 42  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
 40 44  2  0  0  0  0
 43 44  1  0  0  0  0
M  CHG  2   7   1   8   1
M  END

HMDB0015429
     RDKit          3D
Metocurine
 96102  0  0  0  0  0  0  0  0999 V2000
    1.1756    5.9819   -2.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850    4.7918   -2.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773    3.8532   -1.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    4.1731   -2.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7489    3.2637   -2.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088    2.0273   -1.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213    1.7288   -1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048    2.6362   -1.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552    2.5305   -0.9785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    1.6479   -0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778    0.2618   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807   -0.4180    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2942    0.3040    0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3291    1.7165    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    2.3363   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3302    3.7468   -0.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4827    4.3833    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5443   -0.2664    1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3309   -1.6718    1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6659   -2.3396    0.4176 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.3914   -2.0958   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7473   -3.7508    0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2993   -1.8898    0.2496 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4224   -2.4546    1.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260   -2.3368    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3111   -3.1454    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -3.0483   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8925   -2.1654    0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663   -1.3751    1.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1308   -1.4446    1.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2111   -2.1144    0.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4212   -1.8087    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3504   -2.8487   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0017   -4.2085   -0.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1574   -4.8102    1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6702   -2.6476   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5262   -3.7496   -0.7274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8661   -3.4567   -1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1394   -1.3799   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9492   -0.5107   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1460    0.7262    0.0803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7755    1.2593   -1.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9795    1.6040    0.8715 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.3813    0.8387    2.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1572    2.0497    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8827    1.0287   -0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741    6.5786   -3.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
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 39 83  1  0
 42 84  1  1
 43 85  1  0
 43 86  1  0
 45 87  1  0
 45 88  1  0
 45 89  1  0
 46 90  1  0
 46 91  1  0
 46 92  1  0
 47 93  1  0
 47 94  1  0
 48 95  1  0
 48 96  1  0
M  CHG  2  20   1  44   1
M  END

1336
  Mrv0541 02231215232D          

 50 56  0  0  1  0            999 V2000
    4.6298    1.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480   -1.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824    1.9661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824    3.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2164   -3.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2846   -1.6909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5598    2.3815    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4799   -3.0217    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.8453    1.9689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1135   -2.4934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5598    3.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205   -3.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307    2.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453    3.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8879   -2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6317    1.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307    3.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3949   -4.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9751    1.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3904    2.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797   -1.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0286   -3.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613   -3.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   -2.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163    1.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442    0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5216   -2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163    3.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922   -0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030   -3.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017    2.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2960   -2.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017    3.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4367   -3.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6317   -0.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8693    0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173   -0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797   -0.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173    0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442   -0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6298   -0.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922    0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2818   -0.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8693   -0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2630    2.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824    4.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -4.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1153   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    1.5711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906   -2.2620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 39  1  0  0  0  0
  2 32  1  0  0  0  0
  2 40  1  0  0  0  0
  3 31  1  0  0  0  0
  3 45  1  0  0  0  0
  4 33  1  0  0  0  0
  4 46  1  0  0  0  0
  5 34  1  0  0  0  0
  5 47  1  0  0  0  0
  6 44  1  0  0  0  0
  6 48  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 49  1  1  0  0  0
 10 15  1  0  0  0  0
 10 21  1  0  0  0  0
 10 50  1  6  0  0  0
 11 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  2  0  0  0  0
 14 17  1  0  0  0  0
 15 22  1  0  0  0  0
 15 27  2  0  0  0  0
 16 26  1  0  0  0  0
 17 28  2  0  0  0  0
 18 22  1  0  0  0  0
 21 29  1  0  0  0  0
 22 30  2  0  0  0  0
 25 31  1  0  0  0  0
 26 35  2  0  0  0  0
 26 36  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 37  2  0  0  0  0
 29 38  1  0  0  0  0
 30 34  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 35 40  1  0  0  0  0
 36 43  2  0  0  0  0
 37 41  1  0  0  0  0
 38 42  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
 40 44  2  0  0  0  0
 43 44  1  0  0  0  0
M  CHG  2   7   1   8   1
M  END
> <DATABASE_ID>
HMDB0015429

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CC[N+]1(C)C)C2=C6)=C(OC)C=C5)=CC(OC)=C4OC)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C40H48N2O6/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36/h9-14,21-24,31-32H,15-20H2,1-8H3/q+2/t31-,32+/m0/s1

> <INCHI_KEY>
JFXBEKISTKFVAB-AJQTZOPKSA-N

> <FORMULA>
C40H48N2O6

> <MOLECULAR_WEIGHT>
652.8189

> <EXACT_MASS>
652.351237278

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
73.46490080021722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,16R)-9,10,21,25-tetramethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁸,²².0²⁷,³¹.0¹⁶,³⁴]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24,26,31,35-dodecaene-15,30-diium

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
-1.8464105982768224

> <ALOGPS_LOGS>
-8.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.521151981799651

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.994155045322369

> <JCHEM_PKA_STRONGEST_BASIC>
-4.314769252011788

> <JCHEM_POLAR_SURFACE_AREA>
55.38000000000001

> <JCHEM_REFRACTIVITY>
211.94179999999983

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.42e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metocurine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015429
     RDKit          3D
Metocurine
 96102  0  0  0  0  0  0  0  0999 V2000
    1.1756    5.9819   -2.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850    4.7918   -2.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773    3.8532   -1.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    4.1731   -2.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7489    3.2637   -2.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088    2.0273   -1.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213    1.7288   -1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048    2.6362   -1.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552    2.5305   -0.9785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    1.6479   -0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778    0.2618   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807   -0.4180    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2942    0.3040    0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3291    1.7165    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    2.3363   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3302    3.7468   -0.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4827    4.3833    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5443   -0.2664    1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3309   -1.6718    1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6659   -2.3396    0.4176 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.3914   -2.0958   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7473   -3.7508    0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2993   -1.8898    0.2496 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4224   -2.4546    1.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260   -2.3368    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3111   -3.1454    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -3.0483   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8925   -2.1654    0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663   -1.3751    1.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1308   -1.4446    1.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2111   -2.1144    0.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4212   -1.8087    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3504   -2.8487   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0017   -4.2085   -0.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1574   -4.8102    1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6702   -2.6476   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5262   -3.7496   -0.7274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8661   -3.4567   -1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1394   -1.3799   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2631   -0.3268   -0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9492   -0.5107   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1460    0.7262    0.0803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7755    1.2593   -1.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9795    1.6040    0.8715 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.3813    0.8387    2.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2529    2.7581    1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1572    2.0497    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8827    1.0287   -0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741    6.5786   -3.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085    5.7540   -3.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932    6.6442   -2.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855    5.1224   -2.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7541    3.5540   -2.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323    0.7457   -0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482   -0.2702   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2283    2.2400    0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    4.1057    1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4513    5.4773    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4224    4.0466   -0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7903    0.3815    2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733   -0.1128    0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3375   -2.1571    1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7712   -1.7169    2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0992   -1.1305   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4899   -2.1866   -0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1485   -2.8785   -1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0082   -4.3192    0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7140   -4.0256    1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7519   -4.0900    0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0523   -2.4042   -0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7216   -3.5019    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208   -1.8991    2.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383   -3.9454   -0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092   -3.7881   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7497   -0.5808    2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764   -0.6654    2.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9660   -5.9004    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2323   -4.6792    1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466   -4.2722    1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4707   -4.3442   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8570   -2.8089   -1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2657   -2.8141   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1876   -1.2201   -0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283    0.5798    0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6739    1.8811   -1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8825    0.4240   -2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2818    1.4316    2.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7357   -0.0561    2.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4167    0.4919    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972    2.5454    1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3693    3.6344    0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7005    3.1085    2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0146    2.9319   -0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8269    2.4527    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9810    1.2671   -1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9544    0.9855   -0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 44 47  1  0
 47 48  1  0
  8  3  1  0
 15 10  1  0
 30 25  1  0
 41 32  1  0
 43  6  1  0
 23 12  1  0
 48 40  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
  5 53  1  0
  7 54  1  0
 11 55  1  0
 14 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 21 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  6
 24 71  1  0
 24 72  1  0
 26 73  1  0
 27 74  1  0
 29 75  1  0
 30 76  1  0
 35 77  1  0
 35 78  1  0
 35 79  1  0
 38 80  1  0
 38 81  1  0
 38 82  1  0
 39 83  1  0
 42 84  1  1
 43 85  1  0
 43 86  1  0
 45 87  1  0
 45 88  1  0
 45 89  1  0
 46 90  1  0
 46 91  1  0
 46 92  1  0
 47 93  1  0
 47 94  1  0
 48 95  1  0
 48 96  1  0
M  CHG  2  20   1  44   1
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1336                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       8.642   2.188   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      11.290  -3.443   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       5.567   3.670   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.567   6.761   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      11.604  -6.783   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      13.598  -3.156   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      12.245   4.445   0.000  0.00  0.00           N+1
HETATM    8  N   UNK     0       4.629  -5.641   0.000  0.00  0.00           N+1
HETATM    9  C   UNK     0      10.911   3.675   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.812  -4.654   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.245   5.985   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.892  -7.158   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.577   4.445   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.911   6.755   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.257  -5.186   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.513   2.188   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.577   5.985   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.337  -7.690   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.020   3.102   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.795   4.445   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.562  -3.147   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.520  -6.703   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.101  -5.905   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.636  -4.450   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.244   3.675   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.283   0.854   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.440  -4.200   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.244   6.755   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.332  -1.813   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.966  -7.235   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.910   4.445   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.886  -4.731   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.910   5.985   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.149  -6.248   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.513  -0.480   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.823   0.854   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.872  -1.813   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.562  -0.480   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.872   0.854   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.283  -1.813   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.642  -0.480   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.332   0.854   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.593  -0.480   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.823  -1.813   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.224   4.445   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.567   8.311   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.868  -8.311   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.149  -3.156   0.000  0.00  0.00           C+0
HETATM   49  H   UNK     0      11.905   2.933   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.649  -4.222   0.000  0.00  0.00           H+0
CONECT    1   25   39                                                       
CONECT    2   32   40                                                       
CONECT    3   31   45                                                       
CONECT    4   33   46                                                       
CONECT    5   34   47                                                       
CONECT    6   44   48                                                       
CONECT    7    9   11   19   20                                             
CONECT    8   10   12   23   24                                             
CONECT    9    7   13   16   49                                             
CONECT   10    8   15   21   50                                             
CONECT   11    7   14                                                       
CONECT   12    8   18                                                       
CONECT   13    9   17   25                                                  
CONECT   14   11   17                                                       
CONECT   15   10   22   27                                                  
CONECT   16    9   26                                                       
CONECT   17   13   14   28                                                  
CONECT   18   12   22                                                       
CONECT   19    7                                                            
CONECT   20    7                                                            
CONECT   21   10   29                                                       
CONECT   22   15   18   30                                                  
CONECT   23    8                                                            
CONECT   24    8                                                            
CONECT   25    1   13   31                                                  
CONECT   26   16   35   36                                                  
CONECT   27   15   32                                                       
CONECT   28   17   33                                                       
CONECT   29   21   37   38                                                  
CONECT   30   22   34                                                       
CONECT   31    3   25   33                                                  
CONECT   32    2   27   34                                                  
CONECT   33    4   28   31                                                  
CONECT   34    5   30   32                                                  
CONECT   35   26   40                                                       
CONECT   36   26   43                                                       
CONECT   37   29   41                                                       
CONECT   38   29   42                                                       
CONECT   39    1   41   42                                                  
CONECT   40    2   35   44                                                  
CONECT   41   37   39                                                       
CONECT   42   38   39                                                       
CONECT   43   36   44                                                       
CONECT   44    6   40   43                                                  
CONECT   45    3                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    6                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

COMPND    HMDB0015429
HETATM    1  C1  UNL     1       1.176   5.982  -2.896  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.485   4.792  -2.217  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.477   3.853  -1.936  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.766   4.173  -2.322  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.749   3.264  -2.050  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.509   2.027  -1.392  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.221   1.729  -1.009  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.805   2.636  -1.273  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.155   2.531  -0.978  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.113   1.648  -0.511  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.078   0.262  -0.449  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.181  -0.418   0.078  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.294   0.304   0.531  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.329   1.717   0.467  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.260   2.336  -0.042  1.00  0.00           C  
HETATM   16  O3  UNL     1       4.330   3.747  -0.091  1.00  0.00           O  
HETATM   17  C14 UNL     1       5.483   4.383   0.384  1.00  0.00           C  
HETATM   18  C15 UNL     1       6.544  -0.266   1.119  1.00  0.00           C  
HETATM   19  C16 UNL     1       6.331  -1.672   1.510  1.00  0.00           C  
HETATM   20  N1  UNL     1       5.666  -2.340   0.418  1.00  0.00           N1+
HETATM   21  C17 UNL     1       6.391  -2.096  -0.836  1.00  0.00           C  
HETATM   22  C18 UNL     1       5.747  -3.751   0.658  1.00  0.00           C  
HETATM   23  C19 UNL     1       4.299  -1.890   0.250  1.00  0.00           C  
HETATM   24  C20 UNL     1       3.422  -2.455   1.360  1.00  0.00           C  
HETATM   25  C21 UNL     1       1.926  -2.337   1.085  1.00  0.00           C  
HETATM   26  C22 UNL     1       1.311  -3.145   0.153  1.00  0.00           C  
HETATM   27  C23 UNL     1      -0.076  -3.048  -0.079  1.00  0.00           C  
HETATM   28  C24 UNL     1      -0.893  -2.165   0.588  1.00  0.00           C  
HETATM   29  C25 UNL     1      -0.266  -1.375   1.501  1.00  0.00           C  
HETATM   30  C26 UNL     1       1.131  -1.445   1.762  1.00  0.00           C  
HETATM   31  O4  UNL     1      -2.211  -2.114   0.338  1.00  0.00           O  
HETATM   32  C27 UNL     1      -3.421  -1.809   0.034  1.00  0.00           C  
HETATM   33  C28 UNL     1      -4.350  -2.849  -0.192  1.00  0.00           C  
HETATM   34  O5  UNL     1      -4.002  -4.208  -0.101  1.00  0.00           O  
HETATM   35  C29 UNL     1      -4.157  -4.810   1.170  1.00  0.00           C  
HETATM   36  C30 UNL     1      -5.670  -2.648  -0.520  1.00  0.00           C  
HETATM   37  O6  UNL     1      -6.526  -3.750  -0.727  1.00  0.00           O  
HETATM   38  C31 UNL     1      -7.866  -3.457  -1.060  1.00  0.00           C  
HETATM   39  C32 UNL     1      -6.139  -1.380  -0.641  1.00  0.00           C  
HETATM   40  C33 UNL     1      -5.263  -0.327  -0.428  1.00  0.00           C  
HETATM   41  C34 UNL     1      -3.949  -0.511  -0.103  1.00  0.00           C  
HETATM   42  C35 UNL     1      -3.146   0.726   0.080  1.00  0.00           C  
HETATM   43  C36 UNL     1      -2.775   1.259  -1.252  1.00  0.00           C  
HETATM   44  N2  UNL     1      -3.979   1.604   0.871  1.00  0.00           N1+
HETATM   45  C37 UNL     1      -4.381   0.839   2.043  1.00  0.00           C  
HETATM   46  C38 UNL     1      -3.253   2.758   1.364  1.00  0.00           C  
HETATM   47  C39 UNL     1      -5.157   2.050   0.214  1.00  0.00           C  
HETATM   48  C40 UNL     1      -5.883   1.029  -0.580  1.00  0.00           C  
HETATM   49  H1  UNL     1       2.074   6.579  -3.140  1.00  0.00           H  
HETATM   50  H2  UNL     1       0.709   5.754  -3.887  1.00  0.00           H  
HETATM   51  H3  UNL     1       0.493   6.644  -2.346  1.00  0.00           H  
HETATM   52  H4  UNL     1      -0.985   5.122  -2.834  1.00  0.00           H  
HETATM   53  H5  UNL     1      -2.754   3.554  -2.379  1.00  0.00           H  
HETATM   54  H6  UNL     1       0.032   0.746  -0.486  1.00  0.00           H  
HETATM   55  H7  UNL     1       2.148  -0.270  -0.836  1.00  0.00           H  
HETATM   56  H8  UNL     1       6.228   2.240   0.833  1.00  0.00           H  
HETATM   57  H9  UNL     1       5.610   4.106   1.465  1.00  0.00           H  
HETATM   58  H10 UNL     1       5.451   5.477   0.275  1.00  0.00           H  
HETATM   59  H11 UNL     1       6.422   4.047  -0.100  1.00  0.00           H  
HETATM   60  H12 UNL     1       6.790   0.382   2.015  1.00  0.00           H  
HETATM   61  H13 UNL     1       7.373  -0.113   0.391  1.00  0.00           H  
HETATM   62  H14 UNL     1       7.338  -2.157   1.603  1.00  0.00           H  
HETATM   63  H15 UNL     1       5.771  -1.717   2.441  1.00  0.00           H  
HETATM   64  H16 UNL     1       6.099  -1.130  -1.294  1.00  0.00           H  
HETATM   65  H17 UNL     1       7.490  -2.187  -0.672  1.00  0.00           H  
HETATM   66  H18 UNL     1       6.148  -2.879  -1.596  1.00  0.00           H  
HETATM   67  H19 UNL     1       5.008  -4.319   0.052  1.00  0.00           H  
HETATM   68  H20 UNL     1       5.714  -4.026   1.727  1.00  0.00           H  
HETATM   69  H21 UNL     1       6.752  -4.090   0.290  1.00  0.00           H  
HETATM   70  H22 UNL     1       4.052  -2.404  -0.729  1.00  0.00           H  
HETATM   71  H23 UNL     1       3.722  -3.502   1.657  1.00  0.00           H  
HETATM   72  H24 UNL     1       3.821  -1.899   2.224  1.00  0.00           H  
HETATM   73  H25 UNL     1       1.738  -3.945  -0.542  1.00  0.00           H  
HETATM   74  H26 UNL     1      -0.409  -3.788  -0.877  1.00  0.00           H  
HETATM   75  H27 UNL     1      -0.750  -0.581   2.161  1.00  0.00           H  
HETATM   76  H28 UNL     1       1.376  -0.665   2.555  1.00  0.00           H  
HETATM   77  H29 UNL     1      -3.966  -5.900   1.140  1.00  0.00           H  
HETATM   78  H30 UNL     1      -5.232  -4.679   1.487  1.00  0.00           H  
HETATM   79  H31 UNL     1      -3.547  -4.272   1.894  1.00  0.00           H  
HETATM   80  H32 UNL     1      -8.471  -4.344  -1.240  1.00  0.00           H  
HETATM   81  H33 UNL     1      -7.857  -2.809  -1.985  1.00  0.00           H  
HETATM   82  H34 UNL     1      -8.266  -2.814  -0.239  1.00  0.00           H  
HETATM   83  H35 UNL     1      -7.188  -1.220  -0.901  1.00  0.00           H  
HETATM   84  H36 UNL     1      -2.228   0.580   0.681  1.00  0.00           H  
HETATM   85  H37 UNL     1      -3.674   1.881  -1.543  1.00  0.00           H  
HETATM   86  H38 UNL     1      -2.882   0.424  -2.012  1.00  0.00           H  
HETATM   87  H39 UNL     1      -4.282   1.432   2.977  1.00  0.00           H  
HETATM   88  H40 UNL     1      -3.736  -0.056   2.192  1.00  0.00           H  
HETATM   89  H41 UNL     1      -5.417   0.492   1.988  1.00  0.00           H  
HETATM   90  H42 UNL     1      -2.197   2.545   1.589  1.00  0.00           H  
HETATM   91  H43 UNL     1      -3.369   3.634   0.671  1.00  0.00           H  
HETATM   92  H44 UNL     1      -3.701   3.108   2.334  1.00  0.00           H  
HETATM   93  H45 UNL     1      -5.015   2.932  -0.441  1.00  0.00           H  
HETATM   94  H46 UNL     1      -5.827   2.453   1.036  1.00  0.00           H  
HETATM   95  H47 UNL     1      -5.981   1.267  -1.671  1.00  0.00           H  
HETATM   96  H48 UNL     1      -6.954   0.986  -0.229  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   52
CONECT    5    6    6   53
CONECT    6    7   43
CONECT    7    8    8   54
CONECT    8    9
CONECT    9   10
CONECT   10   11   11   15
CONECT   11   12   55
CONECT   12   13   13   23
CONECT   13   14   18
CONECT   14   15   15   56
CONECT   15   16
CONECT   16   17
CONECT   17   57   58   59
CONECT   18   19   60   61
CONECT   19   20   62   63
CONECT   20   21   22   23
CONECT   21   64   65   66
CONECT   22   67   68   69
CONECT   23   24   70
CONECT   24   25   71   72
CONECT   25   26   26   30
CONECT   26   27   73
CONECT   27   28   28   74
CONECT   28   29   31
CONECT   29   30   30   75
CONECT   30   76
CONECT   31   32
CONECT   32   33   33   41
CONECT   33   34   36
CONECT   34   35
CONECT   35   77   78   79
CONECT   36   37   39   39
CONECT   37   38
CONECT   38   80   81   82
CONECT   39   40   83
CONECT   40   41   41   48
CONECT   41   42
CONECT   42   43   44   84
CONECT   43   85   86
CONECT   44   45   46   47
CONECT   45   87   88   89
CONECT   46   90   91   92
CONECT   47   48   93   94
CONECT   48   95   96
END

HMDB0015429
     RDKit          3D
Metocurine
 96102  0  0  0  0  0  0  0  0999 V2000
    1.1756    5.9819   -2.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850    4.7918   -2.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773    3.8532   -1.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    4.1731   -2.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7489    3.2637   -2.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088    2.0273   -1.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213    1.7288   -1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048    2.6362   -1.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552    2.5305   -0.9785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    1.6479   -0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778    0.2618   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807   -0.4180    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2942    0.3040    0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3291    1.7165    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    2.3363   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3302    3.7468   -0.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4827    4.3833    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5443   -0.2664    1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3309   -1.6718    1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6659   -2.3396    0.4176 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.3914   -2.0958   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7473   -3.7508    0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2993   -1.8898    0.2496 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4224   -2.4546    1.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260   -2.3368    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3111   -3.1454    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -3.0483   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8925   -2.1654    0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663   -1.3751    1.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1308   -1.4446    1.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2111   -2.1144    0.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4212   -1.8087    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3504   -2.8487   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0017   -4.2085   -0.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1574   -4.8102    1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6702   -2.6476   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5262   -3.7496   -0.7274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8661   -3.4567   -1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1394   -1.3799   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2631   -0.3268   -0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9492   -0.5107   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1460    0.7262    0.0803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7755    1.2593   -1.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9795    1.6040    0.8715 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.3813    0.8387    2.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2529    2.7581    1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1572    2.0497    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8827    1.0287   -0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741    6.5786   -3.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085    5.7540   -3.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932    6.6442   -2.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855    5.1224   -2.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7541    3.5540   -2.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323    0.7457   -0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482   -0.2702   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2283    2.2400    0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    4.1057    1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4513    5.4773    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4224    4.0466   -0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7903    0.3815    2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733   -0.1128    0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3375   -2.1571    1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7712   -1.7169    2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0992   -1.1305   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4899   -2.1866   -0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1485   -2.8785   -1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0082   -4.3192    0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7140   -4.0256    1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7519   -4.0900    0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0523   -2.4042   -0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7216   -3.5019    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208   -1.8991    2.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383   -3.9454   -0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092   -3.7881   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7497   -0.5808    2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764   -0.6654    2.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9660   -5.9004    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2323   -4.6792    1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466   -4.2722    1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4707   -4.3442   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8570   -2.8089   -1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2657   -2.8141   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1876   -1.2201   -0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283    0.5798    0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6739    1.8811   -1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8825    0.4240   -2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2818    1.4316    2.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7357   -0.0561    2.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4167    0.4919    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972    2.5454    1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3693    3.6344    0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7005    3.1085    2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0146    2.9319   -0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8269    2.4527    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9810    1.2671   -1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9544    0.9855   -0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 44 47  1  0
 47 48  1  0
  8  3  1  0
 15 10  1  0
 30 25  1  0
 41 32  1  0
 43  6  1  0
 23 12  1  0
 48 40  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
  5 53  1  0
  7 54  1  0
 11 55  1  0
 14 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 21 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  6
 24 71  1  0
 24 72  1  0
 26 73  1  0
 27 74  1  0
 29 75  1  0
 30 76  1  0
 35 77  1  0
 35 78  1  0
 35 79  1  0
 38 80  1  0
 38 81  1  0
 38 82  1  0
 39 83  1  0
 42 84  1  1
 43 85  1  0
 43 86  1  0
 45 87  1  0
 45 88  1  0
 45 89  1  0
 46 90  1  0
 46 91  1  0
 46 92  1  0
 47 93  1  0
 47 94  1  0
 48 95  1  0
 48 96  1  0
M  CHG  2  20   1  44   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Dimethyltubocurarine	HMDB
Metocurine dichloride, (1'alpha)-isomer	HMDB
Metocurine dichloride, (1beta)-(+-)-isomer	HMDB
DMCDM	HMDB
Metocurine dichloride(1alpha)-isomer	HMDB
Metocurine diiodide, (1beta)-(+-)-isomer	HMDB
Dimethylcurine	HMDB
Metubine	HMDB
Metocurine diiodide	HMDB
Dimethyl DL-curine dimethochloride	HMDB
Metocurine diiodide, (1beta)-isomer	HMDB
Metocurine, (1beta)-isomer	HMDB
Dimethyl-L-curine dimethochloride	HMDB
Dimethylchondrocurarine	HMDB
Dimethylcurarine dimethochloride	HMDB
Metocurine dichloride	HMDB
Metocurine iodide	HMDB
Dimethyl-L-curine dimethoiodide	HMDB
Metocurine dihydroxide	HMDB
Metocurine, (1'alpha)-isomer	HMDB

Chemical Formula

C₄₀H₄₈N₂O₆

Average Molecular Weight

652.8189

Monoisotopic Molecular Weight

652.351237278

IUPAC Name

(1S,16R)-9,10,21,25-tetramethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁸,²².0²⁷,³¹.0¹⁶,³⁴]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24,26,31,35-dodecaene-15,30-diium

Traditional Name

metocurine

CAS Registry Number

5152-30-7

SMILES

[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CC[N+]1(C)C)C2=C6)=C(OC)C=C5)=CC(OC)=C4OC)C=C3

InChI Identifier

InChI=1S/C40H48N2O6/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36/h9-14,21-24,31-32H,15-20H2,1-8H3/q+2/t31-,32+/m0/s1

InChI Key

JFXBEKISTKFVAB-AJQTZOPKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Diarylethers

Alternative Parents

Substituents

Diaryl ether
Tetrahydroisoquinoline
Anisole
Alkyl aryl ether
Aralkylamine
Benzenoid
Quaternary ammonium salt
Tetraalkylammonium salt
Oxacycle
Organoheterocyclic compound
Azacycle
Organic salt
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organopnictogen compound
Amine
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

isoquinolines (CHEBI:6900 )

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

Membrane (HMDB: HMDB0015429)

Source

Exogenous

Exogenous (HMDB: HMDB0015429)

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	6.4e-06 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.4e-06 g/L	ALOGPS
logP	2.36	ALOGPS
logP	-1.8	ChemAxon
logS	-8	ALOGPS
pKa (Strongest Acidic)	12.99	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.38 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	211.94 m³·mol⁻¹	ChemAxon
Polarizability	73.46 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	279.307	30932474
DeepCCS	[M+Na]+	253.081	30932474
AllCCS	[M+H]+	261.4	32859911
AllCCS	[M+H-H2O]+	260.5	32859911
AllCCS	[M+NH4]+	262.3	32859911
AllCCS	[M+Na]+	262.5	32859911
AllCCS	[M-H]-	235.2	32859911
AllCCS	[M+Na-2H]-	236.4	32859911
AllCCS	[M+HCOO]-	237.7	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.	4.05 minutes	32390414
Predicted by Siyang on May 30, 2022	13.9778 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.03 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1981.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	157.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	266.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	175.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	153.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	754.6 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	503.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	803.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1794.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	598.0 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	1885.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	360.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	409.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	286.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	411.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Metocurine	[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CC[N+]1(C)C)C2=C6)=C(OC)C=C5)=CC(OC)=C4OC)C=C3	6010.9	Standard polar	33892256
Metocurine	[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CC[N+]1(C)C)C2=C6)=C(OC)C=C5)=CC(OC)=C4OC)C=C3	3595.7	Standard non polar	33892256
Metocurine	[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CC[N+]1(C)C)C2=C6)=C(OC)C=C5)=CC(OC)=C4OC)C=C3	4675.9	Semi standard non polar	33892256

Spectra

NMR Spectra

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

Biological Properties

Cellular Locations

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 DB01336	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01336	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01336

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

19961

KEGG Compound ID

C07919

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Metocurine

METLIN ID

Not Available

PubChem Compound

21233

PDB ID

Not Available

ChEBI ID

339465

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

Spacek A, Neiger FX, Krenn CG, Hoerauf K, Kress HG: Rocuronium-induced neuromuscular block is affected by chronic carbamazepine therapy. Anesthesiology. 1999 Jan;90(1):109-12. [PubMed:9915319 ]

Enzymes

Enzyme Details

1. 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

Son SL, Waud DR: Effects of non-depolarizing neuromuscular blocking agents on the cardiac vagus nerve in the guineapig. Br J Anaesth. 1980 Oct;52(10):981-7. [PubMed:7437219 ]

Enzyme Details

2. 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

Liu M, Dilger JP: Synergy between pairs of competitive antagonists at adult human muscle acetylcholine receptors. Anesth Analg. 2008 Aug;107(2):525-33. doi: 10.1213/ane.0b013e31817b4469. [PubMed:18633030 ]
Liu M, Dilger JP: Site selectivity of competitive antagonists for the mouse adult muscle nicotinic acetylcholine receptor. Mol Pharmacol. 2009 Jan;75(1):166-73. doi: 10.1124/mol.108.051060. Epub 2008 Oct 8. [PubMed:18842832 ]
Groebe DR, Dumm JM, Abramson SN: Irreversible inhibition of nicotinic acetylcholine receptors by the bipinnatins. Toxin activation and kinetics of receptor inhibition. J Biol Chem. 1994 Mar 25;269(12):8885-91. [PubMed:8132625 ]
Wang HL, Gao F, Bren N, Sine SM: Curariform antagonists bind in different orientations to the nicotinic receptor ligand binding domain. J Biol Chem. 2003 Aug 22;278(34):32284-91. Epub 2003 Jun 10. [PubMed:12799358 ]
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 Metocurine (HMDB0015429)

MOL for HMDB0015429 (Metocurine)

3D MOL for HMDB0015429 (Metocurine)

3D SDF for HMDB0015429 (Metocurine)

3D-SDF for HMDB0015429 (Metocurine)

PDB for HMDB0015429 (Metocurine)

3D PDB for HMDB0015429 (Metocurine)

SMILES for HMDB0015429 (Metocurine)

INCHI for HMDB0015429 (Metocurine)

Structure for HMDB0015429 (Metocurine)

3D Structure for HMDB0015429 (Metocurine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

NMR Spectra

Enzymes

References

References