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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:51:58 UTC

HMDB ID

HMDB0015375

Secondary Accession Numbers

HMDB15375

Metabolite Identification

Common Name

Decamethonium

Description

Decamethonium is only found in individuals that have used or taken this drug. It is a short acting depolarizing muscle relaxant or neuromuscular blocking agent, and is used in anesthesia to induce paralysis. It is similar to acetylcholine and acts as a partial agonist of the nicotinic acetylcholine receptor.Binds to the nicotinic acetycholine receptors (by virtue of its similarity to acetylcholine) in the motor endplate and blocks access to the receptors. In the process of binding, the receptor is actually activated - causing a process known as depolarization. Since it is not degraded in the neuromuscular junction, the depolarized membrance remains depolarized and unresponsive to any other impulse, causing muscle paralysis.

Structure

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

HMDB0015375
     RDKit          3D
Decamethonium
 56 55  0  0  0  0  0  0  0  0999 V2000
    5.7497   -0.7095    0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9523   -0.5607   -0.4693 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.3929    0.5609   -1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8930   -1.7913   -1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790   -0.2739   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5448    0.6600    1.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269    0.9102    1.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    1.5422    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580    1.8274    0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7349    0.5539    1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894   -0.4154    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5404    0.1368   -1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663    0.4829   -0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6781   -0.7648   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0825   -0.4722    0.1044 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.1822    0.2144    1.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7522   -1.7629    0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6159    0.3190   -0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2292   -1.3591    1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6989   -1.2585    0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0260    0.2766    1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6193    0.6637   -2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3550    1.4604   -0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866    0.3641   -1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9750   -1.7450   -1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8062   -1.9710   -1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329   -2.6101   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0470   -1.2040    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658    0.2102   -0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1728    0.3086    1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363    1.6717    0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6930   -0.1267    1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660    1.4907    2.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699    2.5504    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    0.9744   -0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758    2.3147    0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    2.5270    1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210    0.0569    2.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7754    0.8610    1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299   -1.3603    0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327   -0.6688   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5107   -0.6289   -1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9733    1.0050   -1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888    1.2915    0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695    0.8199   -1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2534   -1.1943    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7017   -1.4926   -1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9986    0.9661    1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3661   -0.5670    2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2315    0.7133    1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3960   -2.3085   -0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3650   -2.2905    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8520   -1.6626    0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7228    0.2267   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3380    1.3726   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2401   -0.1349   -1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
M  CHG  2   2   1  15   1
M  END

1245
  Mrv0541 02231215212D          

 18 17  0  0  0  0            999 V2000
    2.3643   -0.2063    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.2230    0.2063    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0788    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5085   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7941    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0797   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2219   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3652    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767   -0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8105    0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6354   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9373    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  CHG  2   1   1   2   1
M  END
> <DATABASE_ID>
HMDB0015375

> <DATABASE_NAME>
hmdb

> <SMILES>
C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2

> <INCHI_KEY>
MTCUAOILFDZKCO-UHFFFAOYSA-N

> <FORMULA>
C16H38N2

> <MOLECULAR_WEIGHT>
258.4863

> <EXACT_MASS>
258.303499226

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
35.94104787229191

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl[10-(trimethylazaniumyl)decyl]azanium

> <ALOGPS_LOGP>
-2.79

> <JCHEM_LOGP>
-4.87112484494349

> <ALOGPS_LOGS>
-7.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
106.95039999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.04e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decamethonium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015375
     RDKit          3D
Decamethonium
 56 55  0  0  0  0  0  0  0  0999 V2000
    5.7497   -0.7095    0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9523   -0.5607   -0.4693 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.3929    0.5609   -1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8930   -1.7913   -1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790   -0.2739   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5448    0.6600    1.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269    0.9102    1.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    1.5422    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580    1.8274    0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7349    0.5539    1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894   -0.4154    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5404    0.1368   -1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663    0.4829   -0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6781   -0.7648   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0825   -0.4722    0.1044 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.1822    0.2144    1.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7522   -1.7629    0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6159    0.3190   -0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2292   -1.3591    1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6989   -1.2585    0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0260    0.2766    1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6193    0.6637   -2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3550    1.4604   -0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866    0.3641   -1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9750   -1.7450   -1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8062   -1.9710   -1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329   -2.6101   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0470   -1.2040    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658    0.2102   -0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1728    0.3086    1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363    1.6717    0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6930   -0.1267    1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660    1.4907    2.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699    2.5504    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    0.9744   -0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758    2.3147    0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    2.5270    1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210    0.0569    2.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7754    0.8610    1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299   -1.3603    0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327   -0.6688   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5107   -0.6289   -1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9733    1.0050   -1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888    1.2915    0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695    0.8199   -1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2534   -1.1943    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7017   -1.4926   -1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9986    0.9661    1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3661   -0.5670    2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2315    0.7133    1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3960   -2.3085   -0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3650   -2.2905    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8520   -1.6626    0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7228    0.2267   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3380    1.3726   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2401   -0.1349   -1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
M  CHG  2   2   1  15   1
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1245                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0       4.413  -0.385   0.000  0.00  0.00           N+1
HETATM    2  N   UNK     0      19.083   0.385   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0       5.747   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.749  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.081  -0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.416   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.414   0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.082  -0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.748  -0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.748   0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.081   0.385   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.415  -0.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.183  -1.718   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.643   0.949   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.080  -1.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.313   1.718   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.853  -0.949   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.416   1.155   0.000  0.00  0.00           C+0
CONECT    1    3   13   14   15                                             
CONECT    2    4   16   17   18                                             
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   12                                                       
CONECT   12   10   11                                                       
CONECT   13    1                                                            
CONECT   14    1                                                            
CONECT   15    1                                                            
CONECT   16    2                                                            
CONECT   17    2                                                            
CONECT   18    2                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0015375
HETATM    1  C1  UNL     1       5.750  -0.709   0.727  1.00  0.00           C  
HETATM    2  N1  UNL     1       4.952  -0.561  -0.469  1.00  0.00           N1+
HETATM    3  C2  UNL     1       5.393   0.561  -1.276  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.893  -1.791  -1.236  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.579  -0.274  -0.051  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.545   0.660   1.117  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.127   0.910   1.543  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.350   1.542   0.429  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.058   1.827   0.904  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.735   0.554   1.318  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.789  -0.415   0.165  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.540   0.137  -1.008  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.966   0.483  -0.685  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.678  -0.765  -0.223  1.00  0.00           C  
HETATM   15  N2  UNL     1      -5.082  -0.472   0.104  1.00  0.00           N1+
HETATM   16  C14 UNL     1      -5.182   0.214   1.370  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.752  -1.763   0.139  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.616   0.319  -0.990  1.00  0.00           C  
HETATM   19  H1  UNL     1       5.229  -1.359   1.454  1.00  0.00           H  
HETATM   20  H2  UNL     1       6.699  -1.258   0.460  1.00  0.00           H  
HETATM   21  H3  UNL     1       6.026   0.277   1.107  1.00  0.00           H  
HETATM   22  H4  UNL     1       4.619   0.664  -2.093  1.00  0.00           H  
HETATM   23  H5  UNL     1       5.355   1.460  -0.658  1.00  0.00           H  
HETATM   24  H6  UNL     1       6.387   0.364  -1.738  1.00  0.00           H  
HETATM   25  H7  UNL     1       3.975  -1.745  -1.843  1.00  0.00           H  
HETATM   26  H8  UNL     1       5.806  -1.971  -1.832  1.00  0.00           H  
HETATM   27  H9  UNL     1       4.733  -2.610  -0.483  1.00  0.00           H  
HETATM   28  H10 UNL     1       3.047  -1.204   0.220  1.00  0.00           H  
HETATM   29  H11 UNL     1       3.066   0.210  -0.916  1.00  0.00           H  
HETATM   30  H12 UNL     1       4.173   0.309   1.966  1.00  0.00           H  
HETATM   31  H13 UNL     1       3.936   1.672   0.792  1.00  0.00           H  
HETATM   32  H14 UNL     1       1.693  -0.127   1.703  1.00  0.00           H  
HETATM   33  H15 UNL     1       2.066   1.491   2.488  1.00  0.00           H  
HETATM   34  H16 UNL     1       1.770   2.550   0.153  1.00  0.00           H  
HETATM   35  H17 UNL     1       1.346   0.974  -0.508  1.00  0.00           H  
HETATM   36  H18 UNL     1      -0.676   2.315   0.122  1.00  0.00           H  
HETATM   37  H19 UNL     1      -0.038   2.527   1.783  1.00  0.00           H  
HETATM   38  H20 UNL     1      -0.221   0.057   2.158  1.00  0.00           H  
HETATM   39  H21 UNL     1      -1.775   0.861   1.629  1.00  0.00           H  
HETATM   40  H22 UNL     1      -1.230  -1.360   0.552  1.00  0.00           H  
HETATM   41  H23 UNL     1       0.233  -0.669  -0.141  1.00  0.00           H  
HETATM   42  H24 UNL     1      -1.511  -0.629  -1.817  1.00  0.00           H  
HETATM   43  H25 UNL     1      -0.973   1.005  -1.403  1.00  0.00           H  
HETATM   44  H26 UNL     1      -2.989   1.292   0.044  1.00  0.00           H  
HETATM   45  H27 UNL     1      -3.469   0.820  -1.607  1.00  0.00           H  
HETATM   46  H28 UNL     1      -3.253  -1.194   0.704  1.00  0.00           H  
HETATM   47  H29 UNL     1      -3.702  -1.493  -1.058  1.00  0.00           H  
HETATM   48  H30 UNL     1      -5.999   0.966   1.394  1.00  0.00           H  
HETATM   49  H31 UNL     1      -5.366  -0.567   2.151  1.00  0.00           H  
HETATM   50  H32 UNL     1      -4.231   0.713   1.666  1.00  0.00           H  
HETATM   51  H33 UNL     1      -5.396  -2.308  -0.778  1.00  0.00           H  
HETATM   52  H34 UNL     1      -5.365  -2.290   1.034  1.00  0.00           H  
HETATM   53  H35 UNL     1      -6.852  -1.663   0.150  1.00  0.00           H  
HETATM   54  H36 UNL     1      -6.723   0.227  -1.017  1.00  0.00           H  
HETATM   55  H37 UNL     1      -5.338   1.373  -0.929  1.00  0.00           H  
HETATM   56  H38 UNL     1      -5.240  -0.135  -1.944  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    4    5
CONECT    3   22   23   24
CONECT    4   25   26   27
CONECT    5    6   28   29
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   40   41
CONECT   12   13   42   43
CONECT   13   14   44   45
CONECT   14   15   46   47
CONECT   15   16   17   18
CONECT   16   48   49   50
CONECT   17   51   52   53
CONECT   18   54   55   56
END

HMDB0015375
     RDKit          3D
Decamethonium
 56 55  0  0  0  0  0  0  0  0999 V2000
    5.7497   -0.7095    0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9523   -0.5607   -0.4693 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.3929    0.5609   -1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8930   -1.7913   -1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790   -0.2739   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5448    0.6600    1.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269    0.9102    1.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    1.5422    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580    1.8274    0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7349    0.5539    1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894   -0.4154    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5404    0.1368   -1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663    0.4829   -0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6781   -0.7648   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0825   -0.4722    0.1044 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.1822    0.2144    1.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7522   -1.7629    0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6159    0.3190   -0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2292   -1.3591    1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6989   -1.2585    0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0260    0.2766    1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6193    0.6637   -2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3550    1.4604   -0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866    0.3641   -1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9750   -1.7450   -1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8062   -1.9710   -1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329   -2.6101   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0470   -1.2040    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658    0.2102   -0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1728    0.3086    1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363    1.6717    0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6930   -0.1267    1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660    1.4907    2.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699    2.5504    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    0.9744   -0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758    2.3147    0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    2.5270    1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210    0.0569    2.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7754    0.8610    1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299   -1.3603    0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327   -0.6688   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5107   -0.6289   -1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9733    1.0050   -1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888    1.2915    0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695    0.8199   -1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2534   -1.1943    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7017   -1.4926   -1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9986    0.9661    1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3661   -0.5670    2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2315    0.7133    1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3960   -2.3085   -0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3650   -2.2905    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8520   -1.6626    0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7228    0.2267   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3380    1.3726   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2401   -0.1349   -1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
M  CHG  2   2   1  15   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
DECAMETHONIUM ion	ChEBI
Decamethylenebis(trimethylammonium)	ChEBI
N,N,N,N',n',n'-hexamethyl-1,10-decanediaminium	ChEBI
Decamethonum	HMDB
(DM)BR2	HMDB
Decamethonium bromide	HMDB
Decamethonium dipricrate	HMDB
Decamethonium dihydroxide	HMDB
Decamethonium diiodide	HMDB
Decamethonium dibromide	HMDB
Decamethonium iodide	HMDB
Decamethylenebis(trimethylammonium)bromide	HMDB
Decamethonium dichloride	HMDB

Chemical Formula

C₁₆H₃₈N₂

Average Molecular Weight

258.4863

Monoisotopic Molecular Weight

258.303499226

IUPAC Name

trimethyl[10-(trimethylazaniumyl)decyl]azanium

Traditional Name

decamethonium

CAS Registry Number

156-74-1

SMILES

C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C

InChI Identifier

InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2

InChI Key

MTCUAOILFDZKCO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as decamethonium compounds. These are quaternary ammonium compounds containing a trimethyl-(10-trimethylammoniodecyl)ammonium moiety.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Quaternary ammonium salts

Direct Parent

Decamethonium compounds

Alternative Parents

Substituents

Decamethonium
Tetraalkylammonium salt
Organopnictogen compound
Hydrocarbon derivative
Organic salt
Amine
Organic cation
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

quaternary ammonium ion (CHEBI:41934 )

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

Cytoplasm (HMDB: HMDB0015375)
Membrane (HMDB: HMDB0015375)

Source

Exogenous

Exogenous (HMDB: HMDB0015375)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	268 - 270 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	7.0e-06 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	7.0e-06 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-4.9	ChemAxon
logS	-7.7	ALOGPS
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	106.95 m³·mol⁻¹	ChemAxon
Polarizability	35.94 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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+H]+	168.536	30932474
DeepCCS	[M-H]-	166.178	30932474
DeepCCS	[M-2H]-	199.087	30932474
DeepCCS	[M+Na]+	174.629	30932474
AllCCS	[M+H]+	181.1	32859911
AllCCS	[M+H-H2O]+	178.4	32859911
AllCCS	[M+NH4]+	183.6	32859911
AllCCS	[M+Na]+	184.3	32859911
AllCCS	[M-H]-	202.3	32859911
AllCCS	[M+Na-2H]-	203.0	32859911
AllCCS	[M+HCOO]-	203.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.69 minutes	32390414
Predicted by Siyang on May 30, 2022	10.7647 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.74 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	342.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	982.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	172.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	192.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	171.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	135.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	435.2 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	374.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1181.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1549.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	147.5 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	1750.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	205.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	317.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	728.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	459.8 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	9.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Decamethonium	C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C	1954.8	Standard polar	33892256
Decamethonium	C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C	1487.3	Standard non polar	33892256
Decamethonium	C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C	1699.5	Semi standard non polar	33892256

Spectra

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
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 DB01245	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01245	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01245

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2862

KEGG Compound ID

C11733

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Decamethonium

METLIN ID

Not Available

PubChem Compound

2968

PDB ID

Not Available

ChEBI ID

41934

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

Not Available

Enzymes

Enzyme Details

1. Acetylcholinesterase

General function:: Involved in carboxylesterase activity
Specific function:: Terminates signal transduction at the neuromuscular junction by rapid hydrolysis of the acetylcholine released into the synaptic cleft. Role in neuronal apoptosis.
Gene Name:: ACHE
Uniprot ID:: P22303
Molecular weight:: 67795.525

References

Robaire B, Kato G: Effects of edrophonium, eserine, decamethonium, d-tubocurarine, and gallamine on the kinetics of membrane-bound and solubilized eel acetylcholinesterase. Mol Pharmacol. 1975 Nov;11(6):722-34. [PubMed:1207670 ]
Sinha BK, Chignell CF: Synthesis and biological activity of spin-labeled analogs of biotin, hexamethonium, decamethonium, dichlorisoproterenol, and propranolol. J Med Chem. 1975 Jul;18(7):669-73. [PubMed:239236 ]
Wu CS, Yang JT: Tacrine protection of acetylcholinesterase from inactivation by diisopropylfluorophosphate: a circular dichroism study. Mol Pharmacol. 1989 Jan;35(1):85-92. [PubMed:2913485 ]
Seto Y, Shinohara T: Structure-activity relationship of reversible cholinesterase inhibitors including paraquat. Arch Toxicol. 1988 Aug;62(1):37-40. [PubMed:3190453 ]
Hallek M, Szinicz L: Effects of some mono- and bisquaternary ammonium compounds on the reactivatability of soman-inhibited human acetylcholinesterase in vitro. Biochem Pharmacol. 1988 Mar 1;37(5):819-25. [PubMed:3345199 ]

Enzyme Details

2. Cholinesterase

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

References

Munoz-Delgado E, Vidal CJ: Kinetic behaviour of acetylcholinesterase from muscle microsomal membranes. Biochem Int. 1986 Oct;13(4):625-32. [PubMed:3801037 ]
Danilov AF: [Inhibition of cholinesterase in the myoneural synapses by decamethonium and ditilin]. Farmakol Toksikol. 1967 Nov-Dec;30(6):664-9. [PubMed:5598433 ]

Enzyme Details

3. Neuronal acetylcholine receptor subunit alpha-2

General function:: Involved in extracellular ligand-gated ion channel activity
Specific function:: After binding acetylcholine, the AChR responds by an extensive change in conformation that affects all subunits and leads to opening of an ion-conducting channel across the plasma membrane
Gene Name:: CHRNA2
Uniprot ID:: Q15822
Molecular weight:: 59764.8

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Lee C, Jones T: Molecular conformation-activity relationship of decamethonium congeners. Br J Anaesth. 2002 May;88(5):692-9. [PubMed:12067008 ]
Maneckjee R, Minna JD: Opioids induce while nicotine suppresses apoptosis in human lung cancer cells. Cell Growth Differ. 1994 Oct;5(10):1033-40. [PubMed:7848904 ]
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 Decamethonium (HMDB0015375)

MOL for HMDB0015375 (Decamethonium)

3D MOL for HMDB0015375 (Decamethonium)

3D SDF for HMDB0015375 (Decamethonium)

3D-SDF for HMDB0015375 (Decamethonium)

PDB for HMDB0015375 (Decamethonium)

3D PDB for HMDB0015375 (Decamethonium)

SMILES for HMDB0015375 (Decamethonium)

INCHI for HMDB0015375 (Decamethonium)

Structure for HMDB0015375 (Decamethonium)

3D Structure for HMDB0015375 (Decamethonium)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

NMR Spectra

Enzymes

References

References

References