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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 02:51:57 UTC

HMDB ID

HMDB0015359

Secondary Accession Numbers

HMDB15359

Metabolite Identification

Common Name

Encainide

Description

Encainide, also known as encainidum or enkaid, belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. Encainide is a very strong basic compound (based on its pKa). Encainide is a potentially toxic compound.

Structure

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


  Mrv0541 04191212172D          

 26 28  0  0  0  0            999 V2000
    6.4018   -2.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1061   -2.9103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0807   -3.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6804   -2.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4035   -1.6380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7936   -4.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4980   -3.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -3.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9675   -2.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -3.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2546   -2.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504   -4.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -4.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3762   -4.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7681   -4.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972   -4.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3337   -4.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0551   -5.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5017   -2.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9239   -2.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2094   -2.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9239   -3.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6349   -2.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2094   -1.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6349   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9106   -1.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  2  0  0  0  0
 10 11  2  0  0  0  0
 11  9  1  0  0  0  0
 12  8  2  0  0  0  0
 13 10  1  0  0  0  0
 14  3  2  0  0  0  0
 15  6  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  2  0  0  0  0
 12 10  1  0  0  0  0
 18 15  1  0  0  0  0
  7 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 26  1  0  0  0  0
 26 24  1  0  0  0  0
 25 23  1  0  0  0  0
M  END

HMDB0015359
     RDKit          3D
Encainide
 54 56  0  0  0  0  0  0  0  0999 V2000
    7.5507    2.5386    1.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7956    1.3732    2.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8188    0.9755    1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1129   -0.2004    1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419   -0.6268    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    0.0595   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401   -0.4692   -1.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0024   -0.4670   -2.6355 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311   -0.9224   -0.8632 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062   -1.4574   -1.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4426   -1.7538   -2.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6439   -2.3351   -3.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798   -2.6170   -2.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234   -2.3225   -1.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681   -1.7513   -0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108   -1.3896    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1851   -1.2382    1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0258   -0.1472    0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3486    1.1802    0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156    2.3650    0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130    1.8950    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0260    0.9930    1.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3011   -0.2401    1.2469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1302   -1.1919    0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075    1.2129   -0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050    1.6788    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5752    2.4521    2.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6764    2.8523    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9801    3.3659    2.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3749   -0.7323    2.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361   -1.5438    0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4735   -0.8622    0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3153   -1.5583   -3.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043   -2.5599   -4.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6483   -3.0693   -3.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295   -2.5682   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023   -0.3919    0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469   -2.1068    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911   -1.0036    2.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7857   -2.1553    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1616   -0.3465   -0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8556    1.3264    1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157    1.2171   -0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2857    3.0685    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559    2.9994   -0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6213    1.2987   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2982    2.7478    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1194    0.8311    1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7746    1.5081    2.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7606   -2.2191    0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1933   -0.9760   -0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2047   -1.1066    0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3002    1.8005   -1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0212    2.5896   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  6 25  1  0
 25 26  2  0
 26  3  1  0
 15 10  1  0
 23 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  9 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
M  END


  Mrv0541 04191212172D          

 26 28  0  0  0  0            999 V2000
    6.4018   -2.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1061   -2.9103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0807   -3.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6804   -2.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4035   -1.6380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7936   -4.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4980   -3.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -3.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9675   -2.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -3.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2546   -2.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504   -4.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -4.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3762   -4.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7681   -4.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972   -4.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3337   -4.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0551   -5.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5017   -2.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9239   -2.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2094   -2.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9239   -3.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6349   -2.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2094   -1.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6349   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9106   -1.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  2  0  0  0  0
 10 11  2  0  0  0  0
 11  9  1  0  0  0  0
 12  8  2  0  0  0  0
 13 10  1  0  0  0  0
 14  3  2  0  0  0  0
 15  6  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  2  0  0  0  0
 12 10  1  0  0  0  0
 18 15  1  0  0  0  0
  7 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 26  1  0  0  0  0
 26 24  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015359

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1C

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O2/c1-24-16-6-5-8-19(24)13-10-17-7-3-4-9-21(17)23-22(25)18-11-14-20(26-2)15-12-18/h3-4,7,9,11-12,14-15,19H,5-6,8,10,13,16H2,1-2H3,(H,23,25)

> <INCHI_KEY>
PJWPNDMDCLXCOM-UHFFFAOYSA-N

> <FORMULA>
C22H28N2O2

> <MOLECULAR_WEIGHT>
352.4699

> <EXACT_MASS>
352.21507815

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.04076399848722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-N-{2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl}benzamide

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
4.492219194666667

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.370311685885802

> <JCHEM_PKA_STRONGEST_BASIC>
9.483811215211283

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
107.76559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
encainide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015359
     RDKit          3D
Encainide
 54 56  0  0  0  0  0  0  0  0999 V2000
    7.5507    2.5386    1.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7956    1.3732    2.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8188    0.9755    1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1129   -0.2004    1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419   -0.6268    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    0.0595   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401   -0.4692   -1.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0024   -0.4670   -2.6355 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311   -0.9224   -0.8632 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062   -1.4574   -1.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4426   -1.7538   -2.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6439   -2.3351   -3.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798   -2.6170   -2.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234   -2.3225   -1.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681   -1.7513   -0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108   -1.3896    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1851   -1.2382    1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0258   -0.1472    0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3486    1.1802    0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156    2.3650    0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130    1.8950    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0260    0.9930    1.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3011   -0.2401    1.2469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1302   -1.1919    0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075    1.2129   -0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050    1.6788    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5752    2.4521    2.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6764    2.8523    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9801    3.3659    2.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3749   -0.7323    2.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361   -1.5438    0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4735   -0.8622    0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3153   -1.5583   -3.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043   -2.5599   -4.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6483   -3.0693   -3.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295   -2.5682   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023   -0.3919    0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469   -2.1068    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911   -1.0036    2.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7857   -2.1553    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1616   -0.3465   -0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8556    1.3264    1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157    1.2171   -0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2857    3.0685    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559    2.9994   -0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6213    1.2987   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2982    2.7478    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1194    0.8311    1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7746    1.5081    2.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7606   -2.2191    0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1933   -0.9760   -0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2047   -1.1066    0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3002    1.8005   -1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0212    2.5896   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  6 25  1  0
 25 26  2  0
 26  3  1  0
 15 10  1  0
 23 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  9 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
M  END

HEADER    PROTEIN                                 19-APR-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-12         0                                  
HETATM    1  C   UNK     0      11.950  -4.636   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      13.265  -5.433   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      13.217  -6.941   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.603  -5.358   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      11.953  -3.058   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      14.548  -7.747   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.863  -7.006   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.588  -6.886   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.273  -4.552   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.901  -6.854   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.942  -5.284   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.241  -7.644   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.531  -7.648   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      11.902  -7.682   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.500  -9.256   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.528  -9.191   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.823  -9.207   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.170 -10.023   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.870  -5.450   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      18.525  -5.413   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      17.191  -4.673   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.525  -7.006   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.852  -4.636   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.191  -3.117   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.852  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.500  -2.339   0.000  0.00  0.00           C+0
CONECT    1    2    4    5                                                  
CONECT    2    1    3                                                       
CONECT    3    2    6   14                                                  
CONECT    4    1    8    9                                                  
CONECT    5    1                                                            
CONECT    6    3    7   15                                                  
CONECT    7    6   19                                                       
CONECT    8    4   12                                                       
CONECT    9    4   11                                                       
CONECT   10   11   13   12                                                  
CONECT   11   10    9                                                       
CONECT   12    8   10                                                       
CONECT   13   10   16                                                       
CONECT   14    3   17                                                       
CONECT   15    6   18                                                       
CONECT   16   13                                                            
CONECT   17   14   18                                                       
CONECT   18   17   15                                                       
CONECT   19    7   21                                                       
CONECT   20   21   22   23                                                  
CONECT   21   20   19   24                                                  
CONECT   22   20                                                            
CONECT   23   20   25                                                       
CONECT   24   21   26                                                       
CONECT   25   26   23                                                       
CONECT   26   25   24                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0015359
HETATM    1  C1  UNL     1       7.551   2.539   1.914  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.796   1.373   2.097  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.819   0.976   1.191  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.113  -0.200   1.453  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.142  -0.627   0.586  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.819   0.060  -0.556  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.740  -0.469  -1.421  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.002  -0.467  -2.635  1.00  0.00           O  
HETATM    9  N1  UNL     1       1.531  -0.922  -0.863  1.00  0.00           N  
HETATM   10  C7  UNL     1       0.406  -1.457  -1.533  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.443  -1.754  -2.876  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.644  -2.335  -3.538  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.780  -2.617  -2.818  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.823  -2.322  -1.469  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.768  -1.751  -0.809  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.811  -1.390   0.613  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.185  -1.238   1.199  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.026  -0.147   0.587  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.349   1.180   0.752  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.216   2.365   0.471  1.00  0.00           C  
HETATM   21  C18 UNL     1      -4.613   1.895   0.140  1.00  0.00           C  
HETATM   22  C19 UNL     1      -5.026   0.993   1.298  1.00  0.00           C  
HETATM   23  N2  UNL     1      -4.301  -0.240   1.247  1.00  0.00           N  
HETATM   24  C20 UNL     1      -5.130  -1.192   0.533  1.00  0.00           C  
HETATM   25  C21 UNL     1       4.508   1.213  -0.817  1.00  0.00           C  
HETATM   26  C22 UNL     1       5.505   1.679   0.047  1.00  0.00           C  
HETATM   27  H1  UNL     1       8.575   2.452   2.348  1.00  0.00           H  
HETATM   28  H2  UNL     1       7.676   2.852   0.863  1.00  0.00           H  
HETATM   29  H3  UNL     1       6.980   3.366   2.435  1.00  0.00           H  
HETATM   30  H4  UNL     1       5.375  -0.732   2.347  1.00  0.00           H  
HETATM   31  H5  UNL     1       3.636  -1.544   0.848  1.00  0.00           H  
HETATM   32  H6  UNL     1       1.473  -0.862   0.206  1.00  0.00           H  
HETATM   33  H7  UNL     1       1.315  -1.558  -3.502  1.00  0.00           H  
HETATM   34  H8  UNL     1      -0.604  -2.560  -4.592  1.00  0.00           H  
HETATM   35  H9  UNL     1      -2.648  -3.069  -3.307  1.00  0.00           H  
HETATM   36  H10 UNL     1      -2.730  -2.568  -0.892  1.00  0.00           H  
HETATM   37  H11 UNL     1      -0.302  -0.392   0.729  1.00  0.00           H  
HETATM   38  H12 UNL     1      -0.247  -2.107   1.223  1.00  0.00           H  
HETATM   39  H13 UNL     1      -2.091  -1.004   2.286  1.00  0.00           H  
HETATM   40  H14 UNL     1      -2.786  -2.155   1.153  1.00  0.00           H  
HETATM   41  H15 UNL     1      -3.162  -0.347  -0.490  1.00  0.00           H  
HETATM   42  H16 UNL     1      -1.856   1.326   1.734  1.00  0.00           H  
HETATM   43  H17 UNL     1      -1.516   1.217  -0.013  1.00  0.00           H  
HETATM   44  H18 UNL     1      -3.286   3.069   1.337  1.00  0.00           H  
HETATM   45  H19 UNL     1      -2.856   2.999  -0.374  1.00  0.00           H  
HETATM   46  H20 UNL     1      -4.621   1.299  -0.785  1.00  0.00           H  
HETATM   47  H21 UNL     1      -5.298   2.748   0.151  1.00  0.00           H  
HETATM   48  H22 UNL     1      -6.119   0.831   1.300  1.00  0.00           H  
HETATM   49  H23 UNL     1      -4.775   1.508   2.249  1.00  0.00           H  
HETATM   50  H24 UNL     1      -4.761  -2.219   0.645  1.00  0.00           H  
HETATM   51  H25 UNL     1      -5.193  -0.976  -0.563  1.00  0.00           H  
HETATM   52  H26 UNL     1      -6.205  -1.107   0.874  1.00  0.00           H  
HETATM   53  H27 UNL     1       4.300   1.800  -1.697  1.00  0.00           H  
HETATM   54  H28 UNL     1       6.021   2.590  -0.187  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   26
CONECT    4    5   30
CONECT    5    6    6   31
CONECT    6    7   25
CONECT    7    8    8    9
CONECT    9   10   32
CONECT   10   11   11   15
CONECT   11   12   33
CONECT   12   13   13   34
CONECT   13   14   35
CONECT   14   15   15   36
CONECT   15   16
CONECT   16   17   37   38
CONECT   17   18   39   40
CONECT   18   19   23   41
CONECT   19   20   42   43
CONECT   20   21   44   45
CONECT   21   22   46   47
CONECT   22   23   48   49
CONECT   23   24
CONECT   24   50   51   52
CONECT   25   26   26   53
CONECT   26   54
END

HMDB0015359
     RDKit          3D
Encainide
 54 56  0  0  0  0  0  0  0  0999 V2000
    7.5507    2.5386    1.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7956    1.3732    2.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8188    0.9755    1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1129   -0.2004    1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419   -0.6268    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    0.0595   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401   -0.4692   -1.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0024   -0.4670   -2.6355 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311   -0.9224   -0.8632 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062   -1.4574   -1.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4426   -1.7538   -2.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6439   -2.3351   -3.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798   -2.6170   -2.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234   -2.3225   -1.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681   -1.7513   -0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108   -1.3896    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1851   -1.2382    1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0258   -0.1472    0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3486    1.1802    0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156    2.3650    0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130    1.8950    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0260    0.9930    1.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3011   -0.2401    1.2469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1302   -1.1919    0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075    1.2129   -0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050    1.6788    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5752    2.4521    2.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6764    2.8523    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9801    3.3659    2.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3749   -0.7323    2.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361   -1.5438    0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4735   -0.8622    0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3153   -1.5583   -3.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043   -2.5599   -4.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6483   -3.0693   -3.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295   -2.5682   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023   -0.3919    0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469   -2.1068    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911   -1.0036    2.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7857   -2.1553    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1616   -0.3465   -0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8556    1.3264    1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157    1.2171   -0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2857    3.0685    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559    2.9994   -0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6213    1.2987   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2982    2.7478    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1194    0.8311    1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7746    1.5081    2.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7606   -2.2191    0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1933   -0.9760   -0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2047   -1.1066    0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3002    1.8005   -1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0212    2.5896   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  6 25  1  0
 25 26  2  0
 26  3  1  0
 15 10  1  0
 23 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  9 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+-)-2'-[2-(1-Methyl-2-piperidyl)ethyl]-p-anisanilide	ChEBI
(+-)-4-Methoxy-N-(2-(2-(1-methyl-2-piperidinyl)ethyl)phenyl)benzamide	ChEBI
4-Methoxy-2'-[2-(1-methyl-2-piperidyl)ethyl]benzanilide	ChEBI
4-Methoxy-N-{2-[2-(1-methyl-piperidin-2-yl)-ethyl]-phenyl}-benzamide	ChEBI
Encainida	ChEBI
Encainidum	ChEBI
Encainide, (+)-isomer	HMDB
Enkaid	HMDB
Encainide hydrochloride	HMDB
Encainide hydrochloride, (+-)-isomer	HMDB
Bristol myers squibb brand OF encainide hydrochloride	HMDB
Bristol-myers squibb brand OF encainide hydrochloride	HMDB
Encainide, (-)-isomer	HMDB

Chemical Formula

C₂₂H₂₈N₂O₂

Average Molecular Weight

352.4699

Monoisotopic Molecular Weight

352.21507815

IUPAC Name

4-methoxy-N-{2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl}benzamide

Traditional Name

encainide

CAS Registry Number

66778-36-7

SMILES

COC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1C

InChI Identifier

InChI=1S/C22H28N2O2/c1-24-16-6-5-8-19(24)13-10-17-7-3-4-9-21(17)23-22(25)18-11-14-20(26-2)15-12-18/h3-4,7,9,11-12,14-15,19H,5-6,8,10,13,16H2,1-2H3,(H,23,25)

InChI Key

PJWPNDMDCLXCOM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Benzanilides

Alternative Parents

Substituents

Benzanilide
Benzamide
Benzoic acid or derivatives
Alkaloid or derivatives
Anisole
Phenoxy compound
Benzoyl
Phenol ether
Methoxybenzene
Aralkylamine
Alkyl aryl ether
Piperidine
Amino acid or derivatives
Carboxamide group
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Hydrocarbon derivative
Organic oxygen compound
Amine
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

piperidines (CHEBI:4788 )
benzamides (CHEBI:4788 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0015359)

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	0.004 g/L	Not Available
LogP	4	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.004 g/L	ALOGPS
logP	4.29	ALOGPS
logP	4.49	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	12.37	ChemAxon
pKa (Strongest Basic)	9.48	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	41.57 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	107.77 m³·mol⁻¹	ChemAxon
Polarizability	41.04 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	184.555	31661259
DarkChem	[M-H]-	186.394	31661259
DeepCCS	[M+H]+	179.014	30932474
DeepCCS	[M-H]-	176.656	30932474
DeepCCS	[M-2H]-	210.097	30932474
DeepCCS	[M+Na]+	185.324	30932474
AllCCS	[M+H]+	189.8	32859911
AllCCS	[M+H-H2O]+	186.8	32859911
AllCCS	[M+NH4]+	192.6	32859911
AllCCS	[M+Na]+	193.4	32859911
AllCCS	[M-H]-	191.0	32859911
AllCCS	[M+Na-2H]-	191.6	32859911
AllCCS	[M+HCOO]-	192.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Encainide	COC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1C	3750.4	Standard polar	33892256
Encainide	COC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1C	3052.2	Standard non polar	33892256
Encainide	COC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1C	3137.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Encainide,1TMS,isomer #1	COC1=CC=C(C(=O)N(C2=CC=CC=C2CCC2CCCCN2C)[Si](C)(C)C)C=C1	2828.0	Semi standard non polar	33892256
Encainide,1TMS,isomer #1	COC1=CC=C(C(=O)N(C2=CC=CC=C2CCC2CCCCN2C)[Si](C)(C)C)C=C1	2819.7	Standard non polar	33892256
Encainide,1TMS,isomer #1	COC1=CC=C(C(=O)N(C2=CC=CC=C2CCC2CCCCN2C)[Si](C)(C)C)C=C1	3683.3	Standard polar	33892256
Encainide,1TBDMS,isomer #1	COC1=CC=C(C(=O)N(C2=CC=CC=C2CCC2CCCCN2C)[Si](C)(C)C(C)(C)C)C=C1	3052.1	Semi standard non polar	33892256
Encainide,1TBDMS,isomer #1	COC1=CC=C(C(=O)N(C2=CC=CC=C2CCC2CCCCN2C)[Si](C)(C)C(C)(C)C)C=C1	3050.9	Standard non polar	33892256
Encainide,1TBDMS,isomer #1	COC1=CC=C(C(=O)N(C2=CC=CC=C2CCC2CCCCN2C)[Si](C)(C)C(C)(C)C)C=C1	3770.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Encainide GC-MS (Non-derivatized) - 70eV, Positive	splash10-052n-9311000000-985044a85c7ca1fc4601	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Encainide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Encainide 10V, Positive-QTOF	splash10-0udi-0019000000-c3aba8c66a81550a1bc5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Encainide 20V, Positive-QTOF	splash10-0udi-4489000000-fb4fa7dd76074a147422	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Encainide 40V, Positive-QTOF	splash10-0pbc-9741000000-30c243030c2a40b68b44	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Encainide 10V, Negative-QTOF	splash10-0udi-0009000000-ace9a97974ab75eb724b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Encainide 20V, Negative-QTOF	splash10-0udi-1219000000-8488789ae9ebc4c00e17	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Encainide 40V, Negative-QTOF	splash10-0006-9511000000-c16ae5ec1e6ea9df3fb7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Encainide 10V, Positive-QTOF	splash10-0udr-0509000000-1dacce0088b2fb6df452	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Encainide 20V, Positive-QTOF	splash10-000i-2922000000-d0a2447f1a18ba018bdd	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Encainide 40V, Positive-QTOF	splash10-0aov-9500000000-bcebe1c95f279236a417	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Encainide 10V, Negative-QTOF	splash10-0udi-0009000000-af987e6024645b1a42dc	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Encainide 20V, Negative-QTOF	splash10-0zfr-4449000000-97433c4f98db5b174197	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Encainide 40V, Negative-QTOF	splash10-0006-9231000000-7c8bacd1fef271451d2b	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01228	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01228	21059682	details

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01228

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

43697

KEGG Compound ID

C06978

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Encainide

METLIN ID

Not Available

PubChem Compound

48041

PDB ID

Not Available

ChEBI ID

4788

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. Cytochrome P450 2D6

General function:: Involved in monooxygenase activity
Specific function:: Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic antidepressants.
Gene Name:: CYP2D6
Uniprot ID:: P10635
Molecular weight:: 55768.94

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

2. Sodium channel protein type 5 subunit alpha

General function:: Involved in ion channel activity
Specific function:: This protein mediates the voltage-dependent sodium ion permeability of excitable membranes. Assuming opened or closed conformations in response to the voltage difference across the membrane, the protein forms a sodium-selective channel through which Na(+) ions may pass in accordance with their electrochemical gradient. It is a tetrodotoxin-resistant Na(+) channel isoform. This channel is responsible for the initial upstroke of the action potential in the electrocardiogram
Gene Name:: SCN5A
Uniprot ID:: Q14524
Molecular weight:: 226937.5

References

Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Starmer CF, Lastra AA, Nesterenko VV, Grant AO: Proarrhythmic response to sodium channel blockade. Theoretical model and numerical experiments. Circulation. 1991 Sep;84(3):1364-77. [PubMed:1653123 ]
Guo J, Zhan S, Somers J, Westenbroek RE, Catterall WA, Roach DE, Sheldon RS, Lees-Miller JP, Li P, Shimoni Y, Duff HJ: Decrease in density of INa is in the common final pathway to heart block in murine hearts overexpressing calcineurin. Am J Physiol Heart Circ Physiol. 2006 Dec;291(6):H2669-79. Epub 2006 Jun 2. [PubMed:16751287 ]
Krishnan SC, Josephson ME: ST segment elevation induced by class IC antiarrhythmic agents: underlying electrophysiologic mechanisms and insights into drug-induced proarrhythmia. J Cardiovasc Electrophysiol. 1998 Nov;9(11):1167-72. [PubMed:9835260 ]
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 Encainide (HMDB0015359)

MOL for HMDB0015359 (Encainide)

3D MOL for HMDB0015359 (Encainide)

3D SDF for HMDB0015359 (Encainide)

3D-SDF for HMDB0015359 (Encainide)

PDB for HMDB0015359 (Encainide)

3D PDB for HMDB0015359 (Encainide)

SMILES for HMDB0015359 (Encainide)

INCHI for HMDB0015359 (Encainide)

Structure for HMDB0015359 (Encainide)

3D Structure for HMDB0015359 (Encainide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References