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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:16:40 UTC

Update Date

2021-09-26 23:09:07 UTC

HMDB ID

HMDB0254822

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Modecainide

Description

Modecainide 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. Based on a literature review very few articles have been published on Modecainide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Modecainide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Modecainide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112116162D          

 27 29  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0254822
     RDKit          3D
Modecainide
 55 57  0  0  0  0  0  0  0  0999 V2000
    4.7312   -0.5322    2.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4074    0.5043    1.6894 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639    0.9134    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8452    0.2878   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901    0.6779   -1.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1981    0.0462   -1.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789    0.2388   -3.1730 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081   -0.7029   -1.1778 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569   -1.3437   -1.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0592   -1.5142   -3.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1673   -2.2045   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572   -2.7240   -2.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -2.5661   -1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566   -1.8751   -0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877   -1.7318    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860   -0.4036    1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085    0.2207    1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3784   -0.4843    1.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5112    0.4663    1.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2484    1.8820    1.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733    2.1200    0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5991    0.8620   -0.0946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5815    0.2112   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0614    1.7029   -1.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1598    2.3121   -1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6282    1.9186   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7310    2.5763    0.3088 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541   -1.4523    1.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993   -0.2380    2.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052   -0.7891    3.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702   -0.5022    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -0.8166   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427   -1.1186   -3.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199   -2.3284   -4.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9454   -3.2786   -2.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840   -2.9879   -0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1812   -2.5516    1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652   -2.0419    0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880   -0.3988    2.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486    0.3737    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966    1.1337    1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0864   -0.7579    2.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6810   -1.4219    1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3466    0.0871    1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9650    0.4268    2.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2072    2.4310    1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8555    2.4061    2.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7721    2.4967   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558    2.8173    0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516   -0.0102   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537   -0.7467   -0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4176    0.8831   -1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147    2.0307   -2.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365    3.1018   -1.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1734    2.3945    1.1904 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  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  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
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 14  9  1  0
 22 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 27 55  1  0
M  END


  Mrv1652309112116162D          

 27 29  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254822

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O3/c1-24-14-6-5-8-18(24)12-10-16-7-3-4-9-19(16)23-22(26)17-11-13-20(25)21(15-17)27-2/h3-4,7,9,11,13,15,18,25H,5-6,8,10,12,14H2,1-2H3,(H,23,26)

> <INCHI_KEY>
LBYXPDAENJSHDD-UHFFFAOYSA-N

> <FORMULA>
C22H28N2O3

> <MOLECULAR_WEIGHT>
368.477

> <EXACT_MASS>
368.20999277

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
42.089082295833265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-methoxy-N-{2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl}benzamide

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
3.3759473118781878

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.676503306319145

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.947731191589455

> <JCHEM_PKA_STRONGEST_BASIC>
9.633519832914212

> <JCHEM_POLAR_SURFACE_AREA>
61.80000000000001

> <JCHEM_REFRACTIVITY>
109.7465

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3-methoxy-N-{2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl}benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254822
     RDKit          3D
Modecainide
 55 57  0  0  0  0  0  0  0  0999 V2000
    4.7312   -0.5322    2.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4074    0.5043    1.6894 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639    0.9134    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8452    0.2878   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901    0.6779   -1.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1981    0.0462   -1.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789    0.2388   -3.1730 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081   -0.7029   -1.1778 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569   -1.3437   -1.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0592   -1.5142   -3.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1673   -2.2045   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572   -2.7240   -2.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -2.5661   -1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566   -1.8751   -0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877   -1.7318    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860   -0.4036    1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085    0.2207    1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3784   -0.4843    1.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5112    0.4663    1.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2484    1.8820    1.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733    2.1200    0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5991    0.8620   -0.0946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5815    0.2112   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0614    1.7029   -1.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1598    2.3121   -1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6282    1.9186   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7310    2.5763    0.3088 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541   -1.4523    1.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993   -0.2380    2.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052   -0.7891    3.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702   -0.5022    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -0.8166   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427   -1.1186   -3.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199   -2.3284   -4.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9454   -3.2786   -2.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840   -2.9879   -0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1812   -2.5516    1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652   -2.0419    0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880   -0.3988    2.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486    0.3737    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966    1.1337    1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0864   -0.7579    2.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6810   -1.4219    1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3466    0.0871    1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9650    0.4268    2.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2072    2.4310    1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8555    2.4061    2.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7721    2.4967   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558    2.8173    0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516   -0.0102   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537   -0.7467   -0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4176    0.8831   -1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147    2.0307   -2.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365    3.1018   -1.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1734    2.3945    1.1904 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  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  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
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 14  9  1  0
 22 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 27 55  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       9.336  -2.310   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       6.668   2.310   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   22                                                            
CONECT   26   21   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0254822
HETATM    1  C1  UNL     1       4.731  -0.532   2.360  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.407   0.504   1.689  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.964   0.913   0.457  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.845   0.288  -0.107  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.390   0.678  -1.326  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.198   0.046  -1.958  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.079   0.239  -3.173  1.00  0.00           O  
HETATM    8  N1  UNL     1       1.308  -0.703  -1.178  1.00  0.00           N  
HETATM    9  C6  UNL     1       0.157  -1.344  -1.698  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.059  -1.514  -3.044  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.167  -2.205  -3.480  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.057  -2.724  -2.581  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.862  -2.566  -1.240  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.757  -1.875  -0.779  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.588  -1.732   0.690  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.886  -0.404   1.216  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.209   0.221   1.106  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.378  -0.484   1.720  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.511   0.466   1.803  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.248   1.882   1.408  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.273   2.120   0.322  1.00  0.00           C  
HETATM   22  N2  UNL     1      -2.599   0.862  -0.095  1.00  0.00           N  
HETATM   23  C19 UNL     1      -3.582   0.211  -0.915  1.00  0.00           C  
HETATM   24  C20 UNL     1       4.061   1.703  -1.988  1.00  0.00           C  
HETATM   25  C21 UNL     1       5.160   2.312  -1.427  1.00  0.00           C  
HETATM   26  C22 UNL     1       5.628   1.919  -0.183  1.00  0.00           C  
HETATM   27  O3  UNL     1       6.731   2.576   0.309  1.00  0.00           O  
HETATM   28  H1  UNL     1       4.654  -1.452   1.716  1.00  0.00           H  
HETATM   29  H2  UNL     1       3.699  -0.238   2.597  1.00  0.00           H  
HETATM   30  H3  UNL     1       5.305  -0.789   3.299  1.00  0.00           H  
HETATM   31  H4  UNL     1       3.370  -0.502   0.451  1.00  0.00           H  
HETATM   32  H5  UNL     1       1.511  -0.817  -0.144  1.00  0.00           H  
HETATM   33  H6  UNL     1       0.643  -1.119  -3.800  1.00  0.00           H  
HETATM   34  H7  UNL     1      -1.320  -2.328  -4.565  1.00  0.00           H  
HETATM   35  H8  UNL     1      -2.945  -3.279  -2.945  1.00  0.00           H  
HETATM   36  H9  UNL     1      -2.584  -2.988  -0.513  1.00  0.00           H  
HETATM   37  H10 UNL     1      -1.181  -2.552   1.207  1.00  0.00           H  
HETATM   38  H11 UNL     1       0.465  -2.042   0.920  1.00  0.00           H  
HETATM   39  H12 UNL     1      -0.588  -0.399   2.332  1.00  0.00           H  
HETATM   40  H13 UNL     1      -0.149   0.374   0.823  1.00  0.00           H  
HETATM   41  H14 UNL     1      -2.097   1.134   1.863  1.00  0.00           H  
HETATM   42  H15 UNL     1      -3.086  -0.758   2.785  1.00  0.00           H  
HETATM   43  H16 UNL     1      -3.681  -1.422   1.270  1.00  0.00           H  
HETATM   44  H17 UNL     1      -5.347   0.087   1.156  1.00  0.00           H  
HETATM   45  H18 UNL     1      -4.965   0.427   2.839  1.00  0.00           H  
HETATM   46  H19 UNL     1      -5.207   2.431   1.190  1.00  0.00           H  
HETATM   47  H20 UNL     1      -3.856   2.406   2.331  1.00  0.00           H  
HETATM   48  H21 UNL     1      -3.772   2.497  -0.591  1.00  0.00           H  
HETATM   49  H22 UNL     1      -2.456   2.817   0.570  1.00  0.00           H  
HETATM   50  H23 UNL     1      -3.052  -0.010  -1.894  1.00  0.00           H  
HETATM   51  H24 UNL     1      -3.954  -0.747  -0.572  1.00  0.00           H  
HETATM   52  H25 UNL     1      -4.418   0.883  -1.242  1.00  0.00           H  
HETATM   53  H26 UNL     1       3.715   2.031  -2.963  1.00  0.00           H  
HETATM   54  H27 UNL     1       5.637   3.102  -1.990  1.00  0.00           H  
HETATM   55  H28 UNL     1       7.173   2.395   1.190  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   26
CONECT    4    5   31
CONECT    5    6   24   24
CONECT    6    7    7    8
CONECT    8    9   32
CONECT    9   10   10   14
CONECT   10   11   33
CONECT   11   12   12   34
CONECT   12   13   35
CONECT   13   14   14   36
CONECT   14   15
CONECT   15   16   37   38
CONECT   16   17   39   40
CONECT   17   18   22   41
CONECT   18   19   42   43
CONECT   19   20   44   45
CONECT   20   21   46   47
CONECT   21   22   48   49
CONECT   22   23
CONECT   23   50   51   52
CONECT   24   25   53
CONECT   25   26   26   54
CONECT   26   27
CONECT   27   55
END

HMDB0254822
     RDKit          3D
Modecainide
 55 57  0  0  0  0  0  0  0  0999 V2000
    4.7312   -0.5322    2.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4074    0.5043    1.6894 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639    0.9134    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8452    0.2878   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901    0.6779   -1.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1981    0.0462   -1.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789    0.2388   -3.1730 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081   -0.7029   -1.1778 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569   -1.3437   -1.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0592   -1.5142   -3.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1673   -2.2045   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572   -2.7240   -2.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -2.5661   -1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566   -1.8751   -0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877   -1.7318    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860   -0.4036    1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085    0.2207    1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3784   -0.4843    1.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5112    0.4663    1.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2484    1.8820    1.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733    2.1200    0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5991    0.8620   -0.0946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5815    0.2112   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0614    1.7029   -1.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1598    2.3121   -1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6282    1.9186   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7310    2.5763    0.3088 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541   -1.4523    1.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993   -0.2380    2.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052   -0.7891    3.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702   -0.5022    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -0.8166   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427   -1.1186   -3.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199   -2.3284   -4.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9454   -3.2786   -2.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840   -2.9879   -0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1812   -2.5516    1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652   -2.0419    0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880   -0.3988    2.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486    0.3737    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966    1.1337    1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0864   -0.7579    2.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6810   -1.4219    1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3466    0.0871    1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9650    0.4268    2.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2072    2.4310    1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8555    2.4061    2.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7721    2.4967   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558    2.8173    0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516   -0.0102   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537   -0.7467   -0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4176    0.8831   -1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147    2.0307   -2.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365    3.1018   -1.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1734    2.3945    1.1904 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  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  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
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 14  9  1  0
 22 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 27 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Methoxy-4-hydroxyencainide	HMDB
3-Methoxy-O-demethyl-encainide	HMDB
3-Methoxy-O-demethylencainide	HMDB
3-Methoxy-O-demethylencainide, (+-)-isomer	HMDB
3-Methoxy-O-desmethylencainide	HMDB

Chemical Formula

C₂₂H₂₈N₂O₃

Average Molecular Weight

368.477

Monoisotopic Molecular Weight

368.20999277

IUPAC Name

4-hydroxy-3-methoxy-N-{2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl}benzamide

Traditional Name

4-hydroxy-3-methoxy-N-{2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl}benzamide

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C22H28N2O3/c1-24-14-6-5-8-18(24)12-10-16-7-3-4-9-19(16)23-22(26)17-11-13-20(25)21(15-17)27-2/h3-4,7,9,11,13,15,18,25H,5-6,8,10,12,14H2,1-2H3,(H,23,26)

InChI Key

LBYXPDAENJSHDD-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
Methoxyphenol
Benzamide
Benzoic acid or derivatives
Alkaloid or derivatives
Phenoxy compound
Anisole
Benzoyl
Methoxybenzene
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Piperidine
Secondary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Amino acid or derivatives
Carboxamide group
Organoheterocyclic compound
Azacycle
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.11	ALOGPS
logP	3.38	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	8.95	ChemAxon
pKa (Strongest Basic)	9.63	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	61.8 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	109.75 m³·mol⁻¹	ChemAxon
Polarizability	42.09 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
DeepCCS	[M+H]+	184.261	30932474
DeepCCS	[M-H]-	181.903	30932474
DeepCCS	[M-2H]-	215.698	30932474
DeepCCS	[M+Na]+	190.926	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.6555 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.72 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1358.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	182.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	160.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	163.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	73.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	323.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	385.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	509.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	804.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	338.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1046.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	235.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	295.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	543.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	438.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	105.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Modecainide	COC1=C(O)C=CC(=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1C	3976.9	Standard polar	33892256
Modecainide	COC1=C(O)C=CC(=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1C	3156.1	Standard non polar	33892256
Modecainide	COC1=C(O)C=CC(=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1C	3298.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Modecainide,2TMS,isomer #1	COC1=CC(C(=O)N(C2=CC=CC=C2CCC2CCCCN2C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2989.7	Semi standard non polar	33892256
Modecainide,2TMS,isomer #1	COC1=CC(C(=O)N(C2=CC=CC=C2CCC2CCCCN2C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3029.8	Standard non polar	33892256
Modecainide,2TMS,isomer #1	COC1=CC(C(=O)N(C2=CC=CC=C2CCC2CCCCN2C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3730.9	Standard polar	33892256
Modecainide,2TBDMS,isomer #1	COC1=CC(C(=O)N(C2=CC=CC=C2CCC2CCCCN2C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3395.9	Semi standard non polar	33892256
Modecainide,2TBDMS,isomer #1	COC1=CC(C(=O)N(C2=CC=CC=C2CCC2CCCCN2C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3456.9	Standard non polar	33892256
Modecainide,2TBDMS,isomer #1	COC1=CC(C(=O)N(C2=CC=CC=C2CCC2CCCCN2C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3875.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Modecainide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0k92-9432000000-5fd3bf37148195a1bc21	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Modecainide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Modecainide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Modecainide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Modecainide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Modecainide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	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 - Modecainide 10V, Positive-QTOF	splash10-014i-0419000000-5d9735d7405ddb0d0498	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Modecainide 20V, Positive-QTOF	splash10-0gba-4698000000-05135c328e9234fadb82	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Modecainide 40V, Positive-QTOF	splash10-0072-7900000000-94ed65842dbade3b8810	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Modecainide 10V, Negative-QTOF	splash10-014i-0009000000-532d2cb743e34c01ef05	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Modecainide 20V, Negative-QTOF	splash10-014i-1329000000-1702caba5c5b3bc8647d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Modecainide 40V, Negative-QTOF	splash10-014i-4659000000-b649bf975b668fcbe3f6	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

49444

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54737

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Modecainide (HMDB0254822)

MOL for HMDB0254822 (Modecainide)

3D MOL for HMDB0254822 (Modecainide)

3D SDF for HMDB0254822 (Modecainide)

3D-SDF for HMDB0254822 (Modecainide)

PDB for HMDB0254822 (Modecainide)

3D PDB for HMDB0254822 (Modecainide)

SMILES for HMDB0254822 (Modecainide)

INCHI for HMDB0254822 (Modecainide)

Structure for HMDB0254822 (Modecainide)

3D Structure for HMDB0254822 (Modecainide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra