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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 19:02:25 UTC

Update Date

2021-09-14 14:59:44 UTC

HMDB ID

HMDB0060832

Secondary Accession Numbers

HMDB60832

Metabolite Identification

Common Name

meta-O-Dealkylated flecainide lactam

Description

meta-O-Dealkylated flecainide lactam is a metabolite of flecainide. Flecainide acetate is a class Ic antiarrhythmic agent used to prevent and treat tachyarrhythmias (abnormal fast rhythms of the heart). It is used to treat a variety of cardiac arrhythmias including paroxysmal atrial fibrillation (episodic irregular heartbeat originating in the upper chamber of the heart), paroxysmal supraventricular tachycardia (episodic rapid but regular heartbeat originating in the atrium), and ventricular tachycardia (rapid rhythms of the lower chambers of the heart). (Wikipedia)

Structure

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

HMDB0060832
     RDKit          3D
meta-O-Dealkylated flecainide lactam
 41 42  0  0  0  0  0  0  0  0999 V2000
    4.2067    0.8823    1.9271 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673   -0.0248    1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0847   -0.8899    0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124   -1.9248   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -1.2656   -1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628   -0.9991   -0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4530   -0.2467   -1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1520    0.0594   -0.8639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885    0.7616   -1.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293    1.0768   -2.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208    1.1686   -1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023    1.8656   -2.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1689    2.3017   -1.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9585    2.9955   -2.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6736    2.0259   -0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9444    1.3383    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650    0.9009    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221    0.2389    0.9338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154   -0.2695    2.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555   -1.3528    2.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660   -1.6395    3.9153 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1874   -1.0483    2.5558 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6044   -2.5476    1.9048 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651   -0.2370    0.6208 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6005   -1.4091    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8143   -0.2370    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0940   -2.7734    0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4977   -2.3026   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5247   -1.9498   -2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1104   -0.3219   -1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979   -1.9630   -0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   -0.8508   -2.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9395    0.7367   -1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621   -0.2867    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017    2.0876   -3.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5528    2.4367   -3.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6752    2.3607   -0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270    1.1809    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864   -0.6312    2.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031    0.5720    2.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484    0.1809    1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
  6 24  1  0
 24  2  1  0
 17 11  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 19 39  1  0
 19 40  1  0
 24 41  1  0
M  END

  Mrv0541 07041312022D          

 24 25  0  0  0  0            999 V2000
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -6.1875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -6.1875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
  2 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060832

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(OCC(F)(F)F)C(=C1)C(=O)NCC1CCCC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17F3N2O4/c16-15(17,18)8-24-12-5-4-10(21)6-11(12)14(23)19-7-9-2-1-3-13(22)20-9/h4-6,9,21H,1-3,7-8H2,(H,19,23)(H,20,22)

> <INCHI_KEY>
OIOMUGZSHNAEMH-UHFFFAOYSA-N

> <FORMULA>
C15H17F3N2O4

> <MOLECULAR_WEIGHT>
346.3017

> <EXACT_MASS>
346.114041657

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.437328283789704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-N-[(6-oxopiperidin-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)benzamide

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.2946233189999998

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.306421363862633

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.282246599465873

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5165303439924313

> <JCHEM_POLAR_SURFACE_AREA>
87.66

> <JCHEM_REFRACTIVITY>
78.4874

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-N-[(6-oxopiperidin-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060832
     RDKit          3D
meta-O-Dealkylated flecainide lactam
 41 42  0  0  0  0  0  0  0  0999 V2000
    4.2067    0.8823    1.9271 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673   -0.0248    1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0847   -0.8899    0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124   -1.9248   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -1.2656   -1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628   -0.9991   -0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4530   -0.2467   -1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1520    0.0594   -0.8639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885    0.7616   -1.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293    1.0768   -2.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208    1.1686   -1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023    1.8656   -2.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1689    2.3017   -1.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9585    2.9955   -2.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6736    2.0259   -0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9444    1.3383    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650    0.9009    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221    0.2389    0.9338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154   -0.2695    2.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555   -1.3528    2.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660   -1.6395    3.9153 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1874   -1.0483    2.5558 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6044   -2.5476    1.9048 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651   -0.2370    0.6208 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6005   -1.4091    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8143   -0.2370    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0940   -2.7734    0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4977   -2.3026   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5247   -1.9498   -2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1104   -0.3219   -1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979   -1.9630   -0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   -0.8508   -2.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9395    0.7367   -1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621   -0.2867    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017    2.0876   -3.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5528    2.4367   -3.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6752    2.3607   -0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270    1.1809    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864   -0.6312    2.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031    0.5720    2.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484    0.1809    1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
  6 24  1  0
 24  2  1  0
 17 11  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 19 39  1  0
 19 40  1  0
 24 41  1  0
M  END

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    9  F   UNK     0       6.668 -13.090   0.000  0.00  0.00           F+0
HETATM   10  F   UNK     0       8.208 -11.550   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0       5.128 -11.550   0.000  0.00  0.00           F+0
HETATM   12  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       1.334  -6.930   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      -1.334  -5.390   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    5   13   14                                                  
CONECT   13   12    2                                                       
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   18                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0060832
HETATM    1  O1  UNL     1       4.207   0.882   1.927  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.967  -0.025   1.111  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.085  -0.890   0.654  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.612  -1.925  -0.342  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.646  -1.266  -1.297  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.363  -0.999  -0.581  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.453  -0.247  -1.498  1.00  0.00           C  
HETATM    8  N1  UNL     1       0.152   0.059  -0.864  1.00  0.00           N  
HETATM    9  C7  UNL     1      -0.788   0.762  -1.621  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.429   1.077  -2.806  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.121   1.169  -1.207  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.902   1.866  -2.123  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.169   2.302  -1.854  1.00  0.00           C  
HETATM   14  O3  UNL     1      -4.958   2.995  -2.754  1.00  0.00           O  
HETATM   15  C11 UNL     1      -4.674   2.026  -0.609  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.944   1.338   0.340  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.665   0.901   0.059  1.00  0.00           C  
HETATM   18  O4  UNL     1      -1.922   0.239   0.934  1.00  0.00           O  
HETATM   19  C14 UNL     1      -1.915  -0.270   2.178  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.856  -1.353   2.564  1.00  0.00           C  
HETATM   21  F1  UNL     1      -2.566  -1.639   3.915  1.00  0.00           F  
HETATM   22  F2  UNL     1      -4.187  -1.048   2.556  1.00  0.00           F  
HETATM   23  F3  UNL     1      -2.604  -2.548   1.905  1.00  0.00           F  
HETATM   24  N2  UNL     1       2.665  -0.237   0.621  1.00  0.00           N  
HETATM   25  H1  UNL     1       5.601  -1.409   1.468  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.814  -0.237   0.132  1.00  0.00           H  
HETATM   27  H3  UNL     1       4.094  -2.773   0.149  1.00  0.00           H  
HETATM   28  H4  UNL     1       5.498  -2.303  -0.889  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.525  -1.950  -2.162  1.00  0.00           H  
HETATM   30  H6  UNL     1       4.110  -0.322  -1.644  1.00  0.00           H  
HETATM   31  H7  UNL     1       1.898  -1.963  -0.283  1.00  0.00           H  
HETATM   32  H8  UNL     1       1.309  -0.851  -2.416  1.00  0.00           H  
HETATM   33  H9  UNL     1       1.939   0.737  -1.729  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.062  -0.287   0.108  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.502   2.088  -3.118  1.00  0.00           H  
HETATM   36  H12 UNL     1      -5.553   2.437  -3.358  1.00  0.00           H  
HETATM   37  H13 UNL     1      -5.675   2.361  -0.371  1.00  0.00           H  
HETATM   38  H14 UNL     1      -4.427   1.181   1.307  1.00  0.00           H  
HETATM   39  H15 UNL     1      -0.886  -0.631   2.453  1.00  0.00           H  
HETATM   40  H16 UNL     1      -2.103   0.572   2.915  1.00  0.00           H  
HETATM   41  H17 UNL     1       1.848   0.181   1.155  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   24
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   24   31
CONECT    7    8   32   33
CONECT    8    9   34
CONECT    9   10   10   11
CONECT   11   12   12   17
CONECT   12   13   35
CONECT   13   14   15   15
CONECT   14   36
CONECT   15   16   37
CONECT   16   17   17   38
CONECT   17   18
CONECT   18   19
CONECT   19   20   39   40
CONECT   20   21   22   23
CONECT   24   41
END

HMDB0060832
     RDKit          3D
meta-O-Dealkylated flecainide lactam
 41 42  0  0  0  0  0  0  0  0999 V2000
    4.2067    0.8823    1.9271 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673   -0.0248    1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0847   -0.8899    0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124   -1.9248   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -1.2656   -1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628   -0.9991   -0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4530   -0.2467   -1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1520    0.0594   -0.8639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885    0.7616   -1.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293    1.0768   -2.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208    1.1686   -1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023    1.8656   -2.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1689    2.3017   -1.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9585    2.9955   -2.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6736    2.0259   -0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9444    1.3383    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650    0.9009    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221    0.2389    0.9338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154   -0.2695    2.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555   -1.3528    2.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660   -1.6395    3.9153 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1874   -1.0483    2.5558 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6044   -2.5476    1.9048 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651   -0.2370    0.6208 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6005   -1.4091    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8143   -0.2370    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0940   -2.7734    0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4977   -2.3026   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5247   -1.9498   -2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1104   -0.3219   -1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979   -1.9630   -0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   -0.8508   -2.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9395    0.7367   -1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621   -0.2867    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017    2.0876   -3.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5528    2.4367   -3.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6752    2.3607   -0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270    1.1809    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864   -0.6312    2.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031    0.5720    2.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484    0.1809    1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
  6 24  1  0
 24  2  1  0
 17 11  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 19 39  1  0
 19 40  1  0
 24 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Hydroxy-N-[(6-hydroxy-2,3,4,5-tetrahydropyridin-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)benzene-1-carboximidate	Generator

Chemical Formula

C₁₅H₁₇F₃N₂O₄

Average Molecular Weight

346.3017

Monoisotopic Molecular Weight

346.114041657

IUPAC Name

5-hydroxy-N-[(6-oxopiperidin-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)benzamide

Traditional Name

5-hydroxy-N-[(6-oxopiperidin-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)benzamide

CAS Registry Number

Not Available

SMILES

OC1=CC=C(OCC(F)(F)F)C(=C1)C(=O)NCC1CCCC(=O)N1

InChI Identifier

InChI=1S/C15H17F3N2O4/c16-15(17,18)8-24-12-5-4-10(21)6-11(12)14(23)19-7-9-2-1-3-13(22)20-9/h4-6,9,21H,1-3,7-8H2,(H,19,23)(H,20,22)

InChI Key

OIOMUGZSHNAEMH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzamides

Alternative Parents

Substituents

4-alkoxyphenol
Benzamide
Phenoxy compound
Benzoyl
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Delta-lactam
Piperidinone
Phenol
Piperidine
Carboxamide group
Lactam
Secondary carboxylic acid amide
Carboxylic acid derivative
Ether
Azacycle
Organoheterocyclic compound
Organohalogen compound
Alkyl halide
Alkyl fluoride
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
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 (HMDB: HMDB0060832)

Organ

Kidney (HMDB: HMDB0060832)
Liver (HMDB: HMDB0060832)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060832)

Cellular substructure

Cytoplasm (HMDB: HMDB0060832)

Source

Endogenous

Endogenous (HMDB: HMDB0060832)

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
Water Solubility	0.22 g/L	ALOGPS
logP	1.49	ALOGPS
logP	1.29	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	9.28	ChemAxon
pKa (Strongest Basic)	-0.52	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	87.66 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	78.49 m³·mol⁻¹	ChemAxon
Polarizability	31.44 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	172.84	30932474
DeepCCS	[M-H]-	170.482	30932474
DeepCCS	[M-2H]-	203.367	30932474
DeepCCS	[M+Na]+	178.933	30932474
AllCCS	[M+H]+	176.0	32859911
AllCCS	[M+H-H2O]+	173.0	32859911
AllCCS	[M+NH4]+	178.7	32859911
AllCCS	[M+Na]+	179.5	32859911
AllCCS	[M-H]-	174.8	32859911
AllCCS	[M+Na-2H]-	174.8	32859911
AllCCS	[M+HCOO]-	174.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
meta-O-Dealkylated flecainide lactam	OC1=CC=C(OCC(F)(F)F)C(=C1)C(=O)NCC1CCCC(=O)N1	3575.8	Standard polar	33892256
meta-O-Dealkylated flecainide lactam	OC1=CC=C(OCC(F)(F)F)C(=C1)C(=O)NCC1CCCC(=O)N1	2524.5	Standard non polar	33892256
meta-O-Dealkylated flecainide lactam	OC1=CC=C(OCC(F)(F)F)C(=C1)C(=O)NCC1CCCC(=O)N1	2907.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
meta-O-Dealkylated flecainide lactam,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(OCC(F)(F)F)C(C(=O)NCC2CCCC(=O)N2)=C1	2526.9	Semi standard non polar	33892256
meta-O-Dealkylated flecainide lactam,1TMS,isomer #2	C[Si](C)(C)N(CC1CCCC(=O)N1)C(=O)C1=CC(O)=CC=C1OCC(F)(F)F	2472.6	Semi standard non polar	33892256
meta-O-Dealkylated flecainide lactam,1TMS,isomer #3	C[Si](C)(C)N1C(=O)CCCC1CNC(=O)C1=CC(O)=CC=C1OCC(F)(F)F	2450.2	Semi standard non polar	33892256
meta-O-Dealkylated flecainide lactam,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(OCC(F)(F)F)C(C(=O)N(CC2CCCC(=O)N2)[Si](C)(C)C)=C1	2487.1	Semi standard non polar	33892256
meta-O-Dealkylated flecainide lactam,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(OCC(F)(F)F)C(C(=O)N(CC2CCCC(=O)N2)[Si](C)(C)C)=C1	2541.3	Standard non polar	33892256
meta-O-Dealkylated flecainide lactam,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(OCC(F)(F)F)C(C(=O)N(CC2CCCC(=O)N2)[Si](C)(C)C)=C1	2890.0	Standard polar	33892256
meta-O-Dealkylated flecainide lactam,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(OCC(F)(F)F)C(C(=O)NCC2CCCC(=O)N2[Si](C)(C)C)=C1	2557.3	Semi standard non polar	33892256
meta-O-Dealkylated flecainide lactam,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(OCC(F)(F)F)C(C(=O)NCC2CCCC(=O)N2[Si](C)(C)C)=C1	2568.4	Standard non polar	33892256
meta-O-Dealkylated flecainide lactam,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(OCC(F)(F)F)C(C(=O)NCC2CCCC(=O)N2[Si](C)(C)C)=C1	2959.4	Standard polar	33892256
meta-O-Dealkylated flecainide lactam,2TMS,isomer #3	C[Si](C)(C)N(CC1CCCC(=O)N1[Si](C)(C)C)C(=O)C1=CC(O)=CC=C1OCC(F)(F)F	2451.5	Semi standard non polar	33892256
meta-O-Dealkylated flecainide lactam,2TMS,isomer #3	C[Si](C)(C)N(CC1CCCC(=O)N1[Si](C)(C)C)C(=O)C1=CC(O)=CC=C1OCC(F)(F)F	2647.0	Standard non polar	33892256
meta-O-Dealkylated flecainide lactam,2TMS,isomer #3	C[Si](C)(C)N(CC1CCCC(=O)N1[Si](C)(C)C)C(=O)C1=CC(O)=CC=C1OCC(F)(F)F	2982.3	Standard polar	33892256
meta-O-Dealkylated flecainide lactam,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(OCC(F)(F)F)C(C(=O)N(CC2CCCC(=O)N2[Si](C)(C)C)[Si](C)(C)C)=C1	2516.6	Semi standard non polar	33892256
meta-O-Dealkylated flecainide lactam,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(OCC(F)(F)F)C(C(=O)N(CC2CCCC(=O)N2[Si](C)(C)C)[Si](C)(C)C)=C1	2657.6	Standard non polar	33892256
meta-O-Dealkylated flecainide lactam,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(OCC(F)(F)F)C(C(=O)N(CC2CCCC(=O)N2[Si](C)(C)C)[Si](C)(C)C)=C1	2742.5	Standard polar	33892256
meta-O-Dealkylated flecainide lactam,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(OCC(F)(F)F)C(C(=O)NCC2CCCC(=O)N2)=C1	2732.5	Semi standard non polar	33892256
meta-O-Dealkylated flecainide lactam,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC1CCCC(=O)N1)C(=O)C1=CC(O)=CC=C1OCC(F)(F)F	2710.1	Semi standard non polar	33892256
meta-O-Dealkylated flecainide lactam,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)CCCC1CNC(=O)C1=CC(O)=CC=C1OCC(F)(F)F	2696.3	Semi standard non polar	33892256
meta-O-Dealkylated flecainide lactam,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(OCC(F)(F)F)C(C(=O)N(CC2CCCC(=O)N2)[Si](C)(C)C(C)(C)C)=C1	2910.3	Semi standard non polar	33892256
meta-O-Dealkylated flecainide lactam,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(OCC(F)(F)F)C(C(=O)N(CC2CCCC(=O)N2)[Si](C)(C)C(C)(C)C)=C1	2956.1	Standard non polar	33892256
meta-O-Dealkylated flecainide lactam,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(OCC(F)(F)F)C(C(=O)N(CC2CCCC(=O)N2)[Si](C)(C)C(C)(C)C)=C1	3025.3	Standard polar	33892256
meta-O-Dealkylated flecainide lactam,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(OCC(F)(F)F)C(C(=O)NCC2CCCC(=O)N2[Si](C)(C)C(C)(C)C)=C1	2976.8	Semi standard non polar	33892256
meta-O-Dealkylated flecainide lactam,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(OCC(F)(F)F)C(C(=O)NCC2CCCC(=O)N2[Si](C)(C)C(C)(C)C)=C1	2979.7	Standard non polar	33892256
meta-O-Dealkylated flecainide lactam,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(OCC(F)(F)F)C(C(=O)NCC2CCCC(=O)N2[Si](C)(C)C(C)(C)C)=C1	3051.1	Standard polar	33892256
meta-O-Dealkylated flecainide lactam,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CC1CCCC(=O)N1[Si](C)(C)C(C)(C)C)C(=O)C1=CC(O)=CC=C1OCC(F)(F)F	2924.2	Semi standard non polar	33892256
meta-O-Dealkylated flecainide lactam,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CC1CCCC(=O)N1[Si](C)(C)C(C)(C)C)C(=O)C1=CC(O)=CC=C1OCC(F)(F)F	3042.3	Standard non polar	33892256
meta-O-Dealkylated flecainide lactam,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CC1CCCC(=O)N1[Si](C)(C)C(C)(C)C)C(=O)C1=CC(O)=CC=C1OCC(F)(F)F	3088.3	Standard polar	33892256
meta-O-Dealkylated flecainide lactam,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(OCC(F)(F)F)C(C(=O)N(CC2CCCC(=O)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3164.1	Semi standard non polar	33892256
meta-O-Dealkylated flecainide lactam,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(OCC(F)(F)F)C(C(=O)N(CC2CCCC(=O)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3219.7	Standard non polar	33892256
meta-O-Dealkylated flecainide lactam,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(OCC(F)(F)F)C(C(=O)N(CC2CCCC(=O)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	2971.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - meta-O-Dealkylated flecainide lactam GC-MS (Non-derivatized) - 70eV, Positive	splash10-016v-5292000000-e9c2db984b8f3b56de63	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - meta-O-Dealkylated flecainide lactam GC-MS (1 TMS) - 70eV, Positive	splash10-0h93-9427300000-9d0bd57b06727a2e7645	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - meta-O-Dealkylated flecainide lactam 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 - meta-O-Dealkylated flecainide lactam 10V, Positive-QTOF	splash10-0002-0529000000-7c0e7d7e96d84dbf5d0d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - meta-O-Dealkylated flecainide lactam 20V, Positive-QTOF	splash10-03fs-2922000000-ca200f7c23cde665c79e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - meta-O-Dealkylated flecainide lactam 40V, Positive-QTOF	splash10-0006-9310000000-5d12ed74c3d58da8094b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - meta-O-Dealkylated flecainide lactam 10V, Negative-QTOF	splash10-0002-1019000000-ac4ca154e979ecdb9a42	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - meta-O-Dealkylated flecainide lactam 20V, Negative-QTOF	splash10-0007-8569000000-de6b7313328d22c45a67	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - meta-O-Dealkylated flecainide lactam 40V, Negative-QTOF	splash10-0006-9620000000-9abed2b81b751ca4cfa5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - meta-O-Dealkylated flecainide lactam 10V, Positive-QTOF	splash10-0002-0119000000-8d8586fce140b81dacf9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - meta-O-Dealkylated flecainide lactam 20V, Positive-QTOF	splash10-02ft-0797000000-b568d4536572920f0d7d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - meta-O-Dealkylated flecainide lactam 40V, Positive-QTOF	splash10-00kf-9400000000-ae9d09b72bc2376cb559	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - meta-O-Dealkylated flecainide lactam 10V, Negative-QTOF	splash10-0002-0009000000-63b9c0d0e9c8f1ae62c5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - meta-O-Dealkylated flecainide lactam 20V, Negative-QTOF	splash10-0f6t-1951000000-750651dedee923f933b1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - meta-O-Dealkylated flecainide lactam 40V, Negative-QTOF	splash10-0w4s-1930000000-05903e48b5b829d66c6f	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

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	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10472784

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

Not Available

Showing metabocard for meta-O-Dealkylated flecainide lactam (HMDB0060832)

MOL for HMDB0060832 (meta-O-Dealkylated flecainide lactam)

3D MOL for HMDB0060832 (meta-O-Dealkylated flecainide lactam)

3D SDF for HMDB0060832 (meta-O-Dealkylated flecainide lactam)

3D-SDF for HMDB0060832 (meta-O-Dealkylated flecainide lactam)

PDB for HMDB0060832 (meta-O-Dealkylated flecainide lactam)

3D PDB for HMDB0060832 (meta-O-Dealkylated flecainide lactam)

SMILES for HMDB0060832 (meta-O-Dealkylated flecainide lactam)

INCHI for HMDB0060832 (meta-O-Dealkylated flecainide lactam)

Structure for HMDB0060832 (meta-O-Dealkylated flecainide lactam)

3D Structure for HMDB0060832 (meta-O-Dealkylated flecainide lactam)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra