Jump To Section:

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

enzymes (2) Show 2 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:51 UTC

HMDB ID

HMDB0015079

Secondary Accession Numbers

HMDB15079

Metabolite Identification

Common Name

Demecarium

Description

Demecarium bromid is an indirect-acting parasympathomimetic agent that is used to treat glaucoma. It is a cholinesterase inhibitor or an anticholinesterase. Cholinesterase inhibitors prolong the effect of acetylcholine, which is released at the neuroeffector junction of parasympathetic postganglion nerves, by inactivating the cholinesterases that break it down. Demecarium inactivates both pseudocholinesterase and acetylcholinesterase. In the eye, this causes constriction of the iris sphincter muscle (causing miosis) and the ciliary muscle. The outflow of the aqueous humor is facilitated, which leads to a reduction in intraocular pressure.

Structure

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

944
  Mrv0541 02231215072D          

 40 41  0  0  0  0            999 V2000
    9.8294   13.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8281    3.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5440   12.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1135    5.0491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2584   15.7743    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3991    1.3365    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.1150   12.0618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    5.0491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6860    8.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9715    8.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6860    9.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9715    7.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4005    9.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2570    7.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4005   10.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2570    6.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1150   11.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    5.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2584   14.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2584   16.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0835   15.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4334   15.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741    1.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241    1.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5440   14.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1135    2.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9729   14.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846    2.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5440   13.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1135    3.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8294   12.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8281    4.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4005   12.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2570    4.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9729   13.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846    3.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2584   13.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    3.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  1 33  1  0  0  0  0
  2 32  1  0  0  0  0
  2 34  1  0  0  0  0
  3 33  2  0  0  0  0
  4 34  2  0  0  0  0
  5 19  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 20  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 17  1  0  0  0  0
  7 33  1  0  0  0  0
  7 35  1  0  0  0  0
  8 18  1  0  0  0  0
  8 34  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 27  2  0  0  0  0
 19 29  1  0  0  0  0
 20 28  2  0  0  0  0
 20 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 37  2  0  0  0  0
 30 38  2  0  0  0  0
 31 39  2  0  0  0  0
 32 40  2  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  CHG  2   5   1   6   1
M  END

HMDB0015079
     RDKit          3D
Demecarium
 92 93  0  0  0  0  0  0  0  0999 V2000
   -5.8370   -3.4542    1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1514   -2.7219   -0.0273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612   -3.4113   -1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2886   -3.9794   -1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760   -2.9036   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315   -3.6270   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978   -2.7108   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618   -3.5145   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8006   -4.1836   -1.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628   -4.9639   -1.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2537   -4.1825   -0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6558   -3.0997   -1.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8370   -2.4640   -1.3243 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1368   -3.0051   -1.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7580   -1.3585   -0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8250   -0.8971    0.0504 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5881   -0.7177   -0.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5767    0.3626    0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921    0.2276    2.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958    1.3273    2.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5837    2.5736    2.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0613    2.6703    1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5969    3.9209    0.7511 N   0  0  0  0  0  4  0  0  0  0  0  0
    7.0041    3.7449    0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3999    4.9705    1.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263    4.3046   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0647    1.5812    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441   -1.3346    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3592   -0.6977   -0.8069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3556   -0.5984    1.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1200    0.7837    1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9477    1.2710    1.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7234    2.6508    1.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6546    3.5626    1.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8241    3.0666    0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8495    3.9111    0.3775 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.5031    5.3076    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1701    3.5593   -0.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0430    3.6769    1.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0443    1.6969    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6454   -2.8525    1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3593   -4.3171    0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750   -3.7755    1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4108   -4.1719   -1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6688   -2.6691   -2.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0378   -4.5049   -2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3260   -4.7657   -0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -2.4004    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036   -2.2064   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186   -4.1024   -1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388   -4.3652    0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2606   -1.8590   -1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279   -2.2995    0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -4.2050    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968   -2.7867   -0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8566   -3.3985   -2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -4.9059   -1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698   -5.7835   -0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055   -5.4188   -2.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1740   -3.7360    0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1153   -4.9079   -0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9841   -3.4621   -2.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658   -2.3525   -2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9384   -2.5776   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4476   -2.8189   -2.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1622   -4.1118   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206   -0.7435    2.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7141    1.2153    3.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5780    3.4170    3.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2538    4.3641   -0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0811    2.6784    0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6975    3.9801    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3146    5.0085    1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9467    4.8222    2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6382    5.9461    1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0734    3.5532   -1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8452    4.5258   -0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4707    5.2284   -0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4428    1.6529   -0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2117    0.5691    2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934    3.0162    2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4735    4.6300    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7002    5.5450   -0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3104    5.6427    1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4176    5.8617    0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5775    4.4065   -1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9669    2.7684   -1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3010    3.1624   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9833    2.6360    1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9717    4.3847    2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9731    3.8575    0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9569    1.2817    0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 22 27  2  0
  2 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 35 40  2  0
 27 18  1  0
 40 31  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  0
 12 63  1  0
 14 64  1  0
 14 65  1  0
 14 66  1  0
 19 67  1  0
 20 68  1  0
 21 69  1  0
 24 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  0
 25 74  1  0
 25 75  1  0
 26 76  1  0
 26 77  1  0
 26 78  1  0
 27 79  1  0
 32 80  1  0
 33 81  1  0
 34 82  1  0
 37 83  1  0
 37 84  1  0
 37 85  1  0
 38 86  1  0
 38 87  1  0
 38 88  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
 40 92  1  0
M  CHG  2  23   1  36   1
M  END

944
  Mrv0541 02231215072D          

 40 41  0  0  0  0            999 V2000
    9.8294   13.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8281    3.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5440   12.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1135    5.0491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2584   15.7743    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3991    1.3365    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.1150   12.0618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    5.0491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6860    8.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9715    8.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6860    9.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9715    7.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4005    9.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2570    7.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4005   10.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2570    6.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1150   11.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    5.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2584   14.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2584   16.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0835   15.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4334   15.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741    1.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241    1.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5440   14.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1135    2.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9729   14.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846    2.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5440   13.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1135    3.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8294   12.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8281    4.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4005   12.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2570    4.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9729   13.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846    3.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2584   13.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    3.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  1 33  1  0  0  0  0
  2 32  1  0  0  0  0
  2 34  1  0  0  0  0
  3 33  2  0  0  0  0
  4 34  2  0  0  0  0
  5 19  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 20  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 17  1  0  0  0  0
  7 33  1  0  0  0  0
  7 35  1  0  0  0  0
  8 18  1  0  0  0  0
  8 34  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 27  2  0  0  0  0
 19 29  1  0  0  0  0
 20 28  2  0  0  0  0
 20 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 37  2  0  0  0  0
 30 38  2  0  0  0  0
 31 39  2  0  0  0  0
 32 40  2  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  CHG  2   5   1   6   1
M  END
> <DATABASE_ID>
HMDB0015079

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H52N4O4/c1-33(31(37)39-29-21-17-19-27(25-29)35(3,4)5)23-15-13-11-9-10-12-14-16-24-34(2)32(38)40-30-22-18-20-28(26-30)36(6,7)8/h17-22,25-26H,9-16,23-24H2,1-8H3/q+2

> <INCHI_KEY>
RWZVPVOZTJJMNU-UHFFFAOYSA-N

> <FORMULA>
C32H52N4O4

> <MOLECULAR_WEIGHT>
556.7797

> <EXACT_MASS>
556.398856172

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
64.48727748756866

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,N,N-trimethyl-3-{[methyl(10-{methyl[3-(trimethylazaniumyl)phenoxycarbonyl]amino}decyl)carbamoyl]oxy}anilinium

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
-1.4187553209434927

> <ALOGPS_LOGS>
-7.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_POLAR_SURFACE_AREA>
59.080000000000005

> <JCHEM_REFRACTIVITY>
185.7105999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
demecarium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015079
     RDKit          3D
Demecarium
 92 93  0  0  0  0  0  0  0  0999 V2000
   -5.8370   -3.4542    1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1514   -2.7219   -0.0273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612   -3.4113   -1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2886   -3.9794   -1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760   -2.9036   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315   -3.6270   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978   -2.7108   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618   -3.5145   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8006   -4.1836   -1.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628   -4.9639   -1.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2537   -4.1825   -0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6558   -3.0997   -1.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8370   -2.4640   -1.3243 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1368   -3.0051   -1.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7580   -1.3585   -0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8250   -0.8971    0.0504 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5881   -0.7177   -0.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5767    0.3626    0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921    0.2276    2.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958    1.3273    2.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5837    2.5736    2.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0613    2.6703    1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5969    3.9209    0.7511 N   0  0  0  0  0  4  0  0  0  0  0  0
    7.0041    3.7449    0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3999    4.9705    1.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263    4.3046   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0647    1.5812    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441   -1.3346    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3592   -0.6977   -0.8069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3556   -0.5984    1.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1200    0.7837    1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9477    1.2710    1.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7234    2.6508    1.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6546    3.5626    1.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8241    3.0666    0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8495    3.9111    0.3775 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.5031    5.3076    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1701    3.5593   -0.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0430    3.6769    1.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0443    1.6969    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6454   -2.8525    1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3593   -4.3171    0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750   -3.7755    1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4108   -4.1719   -1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6688   -2.6691   -2.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0378   -4.5049   -2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3260   -4.7657   -0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -2.4004    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036   -2.2064   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186   -4.1024   -1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388   -4.3652    0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2606   -1.8590   -1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279   -2.2995    0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -4.2050    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968   -2.7867   -0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8566   -3.3985   -2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -4.9059   -1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698   -5.7835   -0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055   -5.4188   -2.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1740   -3.7360    0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1153   -4.9079   -0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9841   -3.4621   -2.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658   -2.3525   -2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9384   -2.5776   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4476   -2.8189   -2.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1622   -4.1118   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206   -0.7435    2.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7141    1.2153    3.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5780    3.4170    3.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2538    4.3641   -0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0811    2.6784    0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6975    3.9801    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3146    5.0085    1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9467    4.8222    2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6382    5.9461    1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0734    3.5532   -1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8452    4.5258   -0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4707    5.2284   -0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4428    1.6529   -0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2117    0.5691    2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934    3.0162    2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4735    4.6300    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7002    5.5450   -0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3104    5.6427    1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4176    5.8617    0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5775    4.4065   -1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9669    2.7684   -1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3010    3.1624   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9833    2.6360    1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9717    4.3847    2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9731    3.8575    0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9569    1.2817    0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 22 27  2  0
  2 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 35 40  2  0
 27 18  1  0
 40 31  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  0
 12 63  1  0
 14 64  1  0
 14 65  1  0
 14 66  1  0
 19 67  1  0
 20 68  1  0
 21 69  1  0
 24 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  0
 25 74  1  0
 25 75  1  0
 26 76  1  0
 26 77  1  0
 26 78  1  0
 27 79  1  0
 32 80  1  0
 33 81  1  0
 34 82  1  0
 37 83  1  0
 37 84  1  0
 37 85  1  0
 38 86  1  0
 38 87  1  0
 38 88  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
 40 92  1  0
M  CHG  2  23   1  36   1
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 944                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      18.348  24.825   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       9.012   7.115   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      19.682  22.515   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.679   9.425   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      21.016  29.445   0.000  0.00  0.00           N+1
HETATM    6  N   UNK     0       6.345   2.495   0.000  0.00  0.00           N+1
HETATM    7  N   UNK     0      17.015  22.515   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      10.346   9.425   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      14.347  16.355   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.013  15.585   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.347  17.895   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.013  14.045   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.681  18.665   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.680  13.275   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.681  20.205   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.680  11.735   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.015  20.975   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.346  10.965   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.016  27.905   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.345   4.035   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.016  30.986   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.556  29.445   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.476  29.445   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.345   0.955   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.805   2.495   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.885   2.495   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.682  27.135   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.679   4.805   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.349  27.135   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.011   4.805   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.682  25.595   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.679   6.345   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.348  23.285   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.012   8.655   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.681  23.285   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.680   8.655   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      22.349  25.595   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.011   6.345   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.016  24.825   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.345   7.115   0.000  0.00  0.00           C+0
CONECT    1   31   33                                                       
CONECT    2   32   34                                                       
CONECT    3   33                                                            
CONECT    4   34                                                            
CONECT    5   19   21   22   23                                             
CONECT    6   20   24   25   26                                             
CONECT    7   17   33   35                                                  
CONECT    8   18   34   36                                                  
CONECT    9   10   11                                                       
CONECT   10    9   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17    7   15                                                       
CONECT   18    8   16                                                       
CONECT   19    5   27   29                                                  
CONECT   20    6   28   30                                                  
CONECT   21    5                                                            
CONECT   22    5                                                            
CONECT   23    5                                                            
CONECT   24    6                                                            
CONECT   25    6                                                            
CONECT   26    6                                                            
CONECT   27   19   31                                                       
CONECT   28   20   32                                                       
CONECT   29   19   37                                                       
CONECT   30   20   38                                                       
CONECT   31    1   27   39                                                  
CONECT   32    2   28   40                                                  
CONECT   33    1    3    7                                                  
CONECT   34    2    4    8                                                  
CONECT   35    7                                                            
CONECT   36    8                                                            
CONECT   37   29   39                                                       
CONECT   38   30   40                                                       
CONECT   39   31   37                                                       
CONECT   40   32   38                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   82    0
END

COMPND    HMDB0015079
HETATM    1  C1  UNL     1      -5.837  -3.454   1.002  1.00  0.00           C  
HETATM    2  N1  UNL     1      -5.151  -2.722  -0.027  1.00  0.00           N  
HETATM    3  C2  UNL     1      -4.661  -3.411  -1.190  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.289  -3.979  -1.055  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.276  -2.904  -0.730  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.932  -3.627  -0.643  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.198  -2.711  -0.310  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.462  -3.515  -0.257  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.801  -4.184  -1.572  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.063  -4.964  -1.396  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.254  -4.183  -0.977  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.656  -3.100  -1.928  1.00  0.00           C  
HETATM   13  N2  UNL     1       5.837  -2.464  -1.324  1.00  0.00           N  
HETATM   14  C12 UNL     1       7.137  -3.005  -1.651  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.758  -1.359  -0.446  1.00  0.00           C  
HETATM   16  O1  UNL     1       6.825  -0.897   0.050  1.00  0.00           O  
HETATM   17  O2  UNL     1       4.588  -0.718  -0.072  1.00  0.00           O  
HETATM   18  C14 UNL     1       4.577   0.363   0.802  1.00  0.00           C  
HETATM   19  C15 UNL     1       4.092   0.228   2.080  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.096   1.327   2.932  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.584   2.574   2.517  1.00  0.00           C  
HETATM   22  C18 UNL     1       5.061   2.670   1.232  1.00  0.00           C  
HETATM   23  N3  UNL     1       5.597   3.921   0.751  1.00  0.00           N1+
HETATM   24  C19 UNL     1       7.004   3.745   0.401  1.00  0.00           C  
HETATM   25  C20 UNL     1       5.400   4.971   1.715  1.00  0.00           C  
HETATM   26  C21 UNL     1       4.926   4.305  -0.475  1.00  0.00           C  
HETATM   27  C22 UNL     1       5.065   1.581   0.366  1.00  0.00           C  
HETATM   28  C23 UNL     1      -4.944  -1.335   0.104  1.00  0.00           C  
HETATM   29  O3  UNL     1      -4.359  -0.698  -0.807  1.00  0.00           O  
HETATM   30  O4  UNL     1      -5.356  -0.598   1.208  1.00  0.00           O  
HETATM   31  C24 UNL     1      -5.120   0.784   1.279  1.00  0.00           C  
HETATM   32  C25 UNL     1      -3.948   1.271   1.814  1.00  0.00           C  
HETATM   33  C26 UNL     1      -3.723   2.651   1.879  1.00  0.00           C  
HETATM   34  C27 UNL     1      -4.655   3.563   1.417  1.00  0.00           C  
HETATM   35  C28 UNL     1      -5.824   3.067   0.884  1.00  0.00           C  
HETATM   36  N4  UNL     1      -6.850   3.911   0.378  1.00  0.00           N1+
HETATM   37  C29 UNL     1      -6.503   5.308   0.459  1.00  0.00           C  
HETATM   38  C30 UNL     1      -7.170   3.559  -0.995  1.00  0.00           C  
HETATM   39  C31 UNL     1      -8.043   3.677   1.181  1.00  0.00           C  
HETATM   40  C32 UNL     1      -6.044   1.697   0.821  1.00  0.00           C  
HETATM   41  H1  UNL     1      -6.645  -2.853   1.485  1.00  0.00           H  
HETATM   42  H2  UNL     1      -6.359  -4.317   0.536  1.00  0.00           H  
HETATM   43  H3  UNL     1      -5.175  -3.776   1.837  1.00  0.00           H  
HETATM   44  H4  UNL     1      -5.411  -4.172  -1.498  1.00  0.00           H  
HETATM   45  H5  UNL     1      -4.669  -2.669  -2.041  1.00  0.00           H  
HETATM   46  H6  UNL     1      -3.038  -4.505  -2.000  1.00  0.00           H  
HETATM   47  H7  UNL     1      -3.326  -4.766  -0.274  1.00  0.00           H  
HETATM   48  H8  UNL     1      -2.508  -2.400   0.229  1.00  0.00           H  
HETATM   49  H9  UNL     1      -2.204  -2.206  -1.586  1.00  0.00           H  
HETATM   50  H10 UNL     1      -0.819  -4.102  -1.655  1.00  0.00           H  
HETATM   51  H11 UNL     1      -1.039  -4.365   0.160  1.00  0.00           H  
HETATM   52  H12 UNL     1       0.261  -1.859  -1.015  1.00  0.00           H  
HETATM   53  H13 UNL     1       0.028  -2.300   0.693  1.00  0.00           H  
HETATM   54  H14 UNL     1       1.429  -4.205   0.593  1.00  0.00           H  
HETATM   55  H15 UNL     1       2.297  -2.787  -0.075  1.00  0.00           H  
HETATM   56  H16 UNL     1       1.857  -3.399  -2.338  1.00  0.00           H  
HETATM   57  H17 UNL     1       1.025  -4.906  -1.910  1.00  0.00           H  
HETATM   58  H18 UNL     1       2.870  -5.784  -0.678  1.00  0.00           H  
HETATM   59  H19 UNL     1       3.305  -5.419  -2.401  1.00  0.00           H  
HETATM   60  H20 UNL     1       4.174  -3.736   0.032  1.00  0.00           H  
HETATM   61  H21 UNL     1       5.115  -4.908  -0.951  1.00  0.00           H  
HETATM   62  H22 UNL     1       4.984  -3.462  -2.921  1.00  0.00           H  
HETATM   63  H23 UNL     1       3.866  -2.353  -2.120  1.00  0.00           H  
HETATM   64  H24 UNL     1       7.938  -2.578  -1.009  1.00  0.00           H  
HETATM   65  H25 UNL     1       7.448  -2.819  -2.698  1.00  0.00           H  
HETATM   66  H26 UNL     1       7.162  -4.112  -1.519  1.00  0.00           H  
HETATM   67  H27 UNL     1       3.721  -0.744   2.381  1.00  0.00           H  
HETATM   68  H28 UNL     1       3.714   1.215   3.930  1.00  0.00           H  
HETATM   69  H29 UNL     1       4.578   3.417   3.186  1.00  0.00           H  
HETATM   70  H30 UNL     1       7.254   4.364  -0.482  1.00  0.00           H  
HETATM   71  H31 UNL     1       7.081   2.678   0.065  1.00  0.00           H  
HETATM   72  H32 UNL     1       7.698   3.980   1.207  1.00  0.00           H  
HETATM   73  H33 UNL     1       4.315   5.009   1.938  1.00  0.00           H  
HETATM   74  H34 UNL     1       5.947   4.822   2.661  1.00  0.00           H  
HETATM   75  H35 UNL     1       5.638   5.946   1.237  1.00  0.00           H  
HETATM   76  H36 UNL     1       5.073   3.553  -1.286  1.00  0.00           H  
HETATM   77  H37 UNL     1       3.845   4.526  -0.306  1.00  0.00           H  
HETATM   78  H38 UNL     1       5.471   5.228  -0.837  1.00  0.00           H  
HETATM   79  H39 UNL     1       5.443   1.653  -0.657  1.00  0.00           H  
HETATM   80  H40 UNL     1      -3.212   0.569   2.178  1.00  0.00           H  
HETATM   81  H41 UNL     1      -2.793   3.016   2.303  1.00  0.00           H  
HETATM   82  H42 UNL     1      -4.474   4.630   1.471  1.00  0.00           H  
HETATM   83  H43 UNL     1      -5.700   5.545  -0.262  1.00  0.00           H  
HETATM   84  H44 UNL     1      -6.310   5.643   1.478  1.00  0.00           H  
HETATM   85  H45 UNL     1      -7.418   5.862   0.086  1.00  0.00           H  
HETATM   86  H46 UNL     1      -7.578   4.406  -1.587  1.00  0.00           H  
HETATM   87  H47 UNL     1      -7.967   2.768  -1.037  1.00  0.00           H  
HETATM   88  H48 UNL     1      -6.301   3.162  -1.550  1.00  0.00           H  
HETATM   89  H49 UNL     1      -7.983   2.636   1.553  1.00  0.00           H  
HETATM   90  H50 UNL     1      -7.972   4.385   2.036  1.00  0.00           H  
HETATM   91  H51 UNL     1      -8.973   3.858   0.583  1.00  0.00           H  
HETATM   92  H52 UNL     1      -6.957   1.282   0.407  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3   28
CONECT    3    4   44   45
CONECT    4    5   46   47
CONECT    5    6   48   49
CONECT    6    7   50   51
CONECT    7    8   52   53
CONECT    8    9   54   55
CONECT    9   10   56   57
CONECT   10   11   58   59
CONECT   11   12   60   61
CONECT   12   13   62   63
CONECT   13   14   15
CONECT   14   64   65   66
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   19   27
CONECT   19   20   67
CONECT   20   21   21   68
CONECT   21   22   69
CONECT   22   23   27   27
CONECT   23   24   25   26
CONECT   24   70   71   72
CONECT   25   73   74   75
CONECT   26   76   77   78
CONECT   27   79
CONECT   28   29   29   30
CONECT   30   31
CONECT   31   32   32   40
CONECT   32   33   80
CONECT   33   34   34   81
CONECT   34   35   82
CONECT   35   36   40   40
CONECT   36   37   38   39
CONECT   37   83   84   85
CONECT   38   86   87   88
CONECT   39   89   90   91
CONECT   40   92
END

HMDB0015079
     RDKit          3D
Demecarium
 92 93  0  0  0  0  0  0  0  0999 V2000
   -5.8370   -3.4542    1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1514   -2.7219   -0.0273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612   -3.4113   -1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2886   -3.9794   -1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760   -2.9036   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315   -3.6270   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978   -2.7108   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618   -3.5145   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8006   -4.1836   -1.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628   -4.9639   -1.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2537   -4.1825   -0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6558   -3.0997   -1.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8370   -2.4640   -1.3243 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1368   -3.0051   -1.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7580   -1.3585   -0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8250   -0.8971    0.0504 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5881   -0.7177   -0.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5767    0.3626    0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921    0.2276    2.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958    1.3273    2.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5837    2.5736    2.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0613    2.6703    1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5969    3.9209    0.7511 N   0  0  0  0  0  4  0  0  0  0  0  0
    7.0041    3.7449    0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3999    4.9705    1.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263    4.3046   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0647    1.5812    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441   -1.3346    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3592   -0.6977   -0.8069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3556   -0.5984    1.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1200    0.7837    1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9477    1.2710    1.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7234    2.6508    1.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6546    3.5626    1.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8241    3.0666    0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8495    3.9111    0.3775 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.5031    5.3076    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1701    3.5593   -0.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0430    3.6769    1.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0443    1.6969    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6454   -2.8525    1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3593   -4.3171    0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750   -3.7755    1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4108   -4.1719   -1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6688   -2.6691   -2.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0378   -4.5049   -2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3260   -4.7657   -0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -2.4004    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036   -2.2064   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186   -4.1024   -1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388   -4.3652    0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2606   -1.8590   -1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279   -2.2995    0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -4.2050    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968   -2.7867   -0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8566   -3.3985   -2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -4.9059   -1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698   -5.7835   -0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055   -5.4188   -2.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1740   -3.7360    0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1153   -4.9079   -0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9841   -3.4621   -2.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658   -2.3525   -2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9384   -2.5776   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4476   -2.8189   -2.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1622   -4.1118   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206   -0.7435    2.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7141    1.2153    3.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5780    3.4170    3.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2538    4.3641   -0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0811    2.6784    0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6975    3.9801    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3146    5.0085    1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9467    4.8222    2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6382    5.9461    1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0734    3.5532   -1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8452    4.5258   -0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4707    5.2284   -0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4428    1.6529   -0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2117    0.5691    2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934    3.0162    2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4735    4.6300    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7002    5.5450   -0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3104    5.6427    1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4176    5.8617    0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5775    4.4065   -1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9669    2.7684   -1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3010    3.1624   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9833    2.6360    1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9717    4.3847    2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9731    3.8575    0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9569    1.2817    0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 22 27  2  0
  2 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 35 40  2  0
 27 18  1  0
 40 31  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  0
 12 63  1  0
 14 64  1  0
 14 65  1  0
 14 66  1  0
 19 67  1  0
 20 68  1  0
 21 69  1  0
 24 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  0
 25 74  1  0
 25 75  1  0
 26 76  1  0
 26 77  1  0
 26 78  1  0
 27 79  1  0
 32 80  1  0
 33 81  1  0
 34 82  1  0
 37 83  1  0
 37 84  1  0
 37 85  1  0
 38 86  1  0
 38 87  1  0
 38 88  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
 40 92  1  0
M  CHG  2  23   1  36   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Demecarium bromide	HMDB
Humorsol	HMDB
Tosmilen	HMDB
Hafslund nycomed brand OF demecarium bromide	HMDB
Merck brand OF demecarium bromide	HMDB
Demecastigmine	HMDB
Demecarium	MeSH

Chemical Formula

C₃₂H₅₂N₄O₄

Average Molecular Weight

556.7797

Monoisotopic Molecular Weight

556.398856172

IUPAC Name

N,N,N-trimethyl-3-{[methyl(10-{methyl[3-(trimethylazaniumyl)phenoxycarbonyl]amino}decyl)carbamoyl]oxy}anilinium

Traditional Name

demecarium

CAS Registry Number

56-94-0

SMILES

CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C

InChI Identifier

InChI=1S/C32H52N4O4/c1-33(31(37)39-29-21-17-19-27(25-29)35(3,4)5)23-15-13-11-9-10-12-14-16-24-34(2)32(38)40-30-22-18-20-28(26-30)36(6,7)8/h17-22,25-26H,9-16,23-24H2,1-8H3/q+2

InChI Key

RWZVPVOZTJJMNU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenoxy compounds. These are aromatic compounds contaning a phenoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenoxy compounds

Direct Parent

Phenoxy compounds

Alternative Parents

Substituents

Phenoxy compound
Aniline or substituted anilines
Quaternary ammonium salt
Carbamic acid ester
Carbonic acid derivative
Amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic salt
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic cation
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

carbamate ester (CHEBI:59719 )
quaternary ammonium ion (CHEBI:59719 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Blood (PMID: 21059682)

Cellular substructure

Cytoplasm (HMDB: HMDB0015079)

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	1.7e-05 g/L	Not Available
LogP	-1.75	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.7e-05 g/L	ALOGPS
logP	0.65	ALOGPS
logP	-1.4	ChemAxon
logS	-7.6	ALOGPS
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	59.08 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	185.71 m³·mol⁻¹	ChemAxon
Polarizability	64.49 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	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+H]+	234.369	30932474
DeepCCS	[M-H]-	231.973	30932474
DeepCCS	[M-2H]-	265.175	30932474
DeepCCS	[M+Na]+	240.255	30932474
AllCCS	[M+H]+	246.0	32859911
AllCCS	[M+H-H2O]+	244.9	32859911
AllCCS	[M+NH4]+	247.1	32859911
AllCCS	[M+Na]+	247.4	32859911
AllCCS	[M-H]-	229.2	32859911
AllCCS	[M+Na-2H]-	230.6	32859911
AllCCS	[M+HCOO]-	232.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Demecarium	CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C	4238.2	Standard polar	33892256
Demecarium	CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C	3425.9	Standard non polar	33892256
Demecarium	CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C	3931.0	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)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

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 DB00944	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00944	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00944

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5751

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Demecarium bromide

METLIN ID

Not Available

PubChem Compound

5966

PDB ID

Not Available

ChEBI ID

59719

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

Gum GG, Gelatt KN, Gelatt JK, Jones R: Effect of topically applied demecarium bromide and echothiophate iodide on intraocular pressure and pupil size in beagles with normotensive eyes and beagles with inherited glaucoma. Am J Vet Res. 1993 Feb;54(2):287-93. [PubMed:8430939 ]
Ward DA, Abney K, Oliver JW: The effects of topical ocular application of 0.25% demecarium bromide on serum acetylcholinesterase levels in normal dogs. Vet Ophthalmol. 2003 Mar;6(1):23-5. [PubMed:12641839 ]
Krohne SG: Effect of topically applied 2% pilocarpine and 0.25% demecarium bromide on blood-aqueous barrier permeability in dogs. Am J Vet Res. 1994 Dec;55(12):1729-33. [PubMed:7887518 ]

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

Ward DA, Abney K, Oliver JW: The effects of topical ocular application of 0.25% demecarium bromide on serum acetylcholinesterase levels in normal dogs. Vet Ophthalmol. 2003 Mar;6(1):23-5. [PubMed:12641839 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

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

Meiniel R: Neuromuscular blocking agents and axial teratogenesis in the avian embryo. Can axial morphogenetic disorders by explained by pharmacological action upon muscle tissue? Teratology. 1981 Apr;23(2):259-71. [PubMed:7196602 ]
Gum GG, Gelatt KN, Gelatt JK, Jones R: Effect of topically applied demecarium bromide and echothiophate iodide on intraocular pressure and pupil size in beagles with normotensive eyes and beagles with inherited glaucoma. Am J Vet Res. 1993 Feb;54(2):287-93. [PubMed:8430939 ]

Showing metabocard for Demecarium (HMDB0015079)

MOL for HMDB0015079 (Demecarium)

3D MOL for HMDB0015079 (Demecarium)

3D SDF for HMDB0015079 (Demecarium)

3D-SDF for HMDB0015079 (Demecarium)

PDB for HMDB0015079 (Demecarium)

3D PDB for HMDB0015079 (Demecarium)

SMILES for HMDB0015079 (Demecarium)

INCHI for HMDB0015079 (Demecarium)

Structure for HMDB0015079 (Demecarium)

3D Structure for HMDB0015079 (Demecarium)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

NMR Spectra

Enzymes

References

References