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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:47:55 UTC

Update Date

2022-03-07 02:57:13 UTC

HMDB ID

HMDB0041918

Secondary Accession Numbers

HMDB41918

Metabolite Identification

Common Name

Lorcainide

Description

Cardiac dysrhythmia is a heart rate disorder that manifests as an altered cardiac rhythm. It results from either abnormal pacemaker activity or a disturbance in impulse propagation, or both. Arrhythmias can be caused by various conditions including ischemia, hypoxia, pH disruptions, B adrenergic activation, drug interactions or the presence of diseased tissue. These events can trigger the development of ectopic pacemaker in the heart, which emit abnormal impulses at random times during the cardiac cycle. An arrhythmia can present itself as either bradycardia or tachycardia. Untreated arrhythmias may progress to atrial fibrillation or ventricular fibrillation. Treatment is aimed at normalizing cardiac rhythm by altering ion flow across the membrane. Antiarrhythmic agents can reduce arrhythmia related symptoms such as palpitations or syncope; however, they often have a narrow therapeutic index and can also be proarrhythmic. Lorcainide (Lorcainide hydrochloride) is a Class 1c antiarrhythmic agent that is used to help restore normal heart rhythm and conduction in patients with premature ventricular contractions, ventricular tachycardiac and Wolff-Parkinson-White syndrome. Lorcainide was developed by Janssen Pharmaceutica (Belgium) in 1968 under the commercial name Remivox and is designated by code numbers R-15889 or Ro 13-1042/001. It has a half-life of 8.9 +- 2.3 hrs which may be prolonged to 66 hrs in people with cardiac disease. Wolff-Parkinson-White syndrome (WPW) is a pre-excitation syndrome in which individuals are predisposed to supraventricular tachyarrhythmias (rapid and irregular heart beats). People with this condition have an extra or accessory atrioventricular conduction pathway that causes re-entry tachycardia. WPW is characterized by a short PR interval (<0.12 second) and a prolonged, slurred QRS complex (>0.12 seconds).

Structure

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

  Mrv0541 09131211472D          

 26 28  0  0  0  0            999 V2000
   -5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    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
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 18  6  2  0  0  0  0
 18  7  1  0  0  0  0
 18 16  1  0  0  0  0
 19  8  2  0  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 16  1  0  0  0  0
 23 19  1  0  0  0  0
 24 14  1  0  0  0  0
 24 15  1  0  0  0  0
 24 17  1  0  0  0  0
 25 20  1  0  0  0  0
 25 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 22  2  0  0  0  0
M  END

HMDB0041918
     RDKit          3D
Lorcainide
 53 55  0  0  0  0  0  0  0  0999 V2000
    5.1335   -0.8159    1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4251   -1.0222    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2666   -2.5055   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785   -0.3023    0.0824 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2910   -0.7563    1.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065    0.1737    1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527    0.0894   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8288    0.9562   -0.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944    0.3267   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2044    0.8981   -0.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1179   -1.1840   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5185   -1.6714    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2030   -1.8318    1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5223   -2.2935    1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1503   -2.5939   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4670   -2.4347   -1.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1441   -1.9703   -1.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219    2.3666   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944    3.2381   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6339    4.6255   -0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818    5.1882   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1272    6.9175   -0.4451 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6962    4.3573   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113    2.9824   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    0.0992   -1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468    0.0761   -1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1958   -1.1415    1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    0.2525    1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6981   -1.4992    2.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0549   -0.6087   -0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0226   -3.0568    0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254   -2.7702   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2927   -2.8849   -0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199   -1.7842    0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199   -0.7050    2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174   -0.3138    1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3153    1.1460    1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0721   -2.4241    2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1911   -2.9559    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9764   -2.6767   -2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8075    2.9109   -0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052    5.2814   -0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796    4.7667   -0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145    2.4177   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8772    0.9761   -1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896   -0.7701   -2.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0975   -0.5705   -1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797    1.1007   -1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  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  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  8 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
  7 25  1  0
 25 26  1  0
 26  4  1  0
 17 12  1  0
 24 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 19 46  1  0
 20 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
M  END

  Mrv0541 09131211472D          

 26 28  0  0  0  0            999 V2000
   -5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    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
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 18  6  2  0  0  0  0
 18  7  1  0  0  0  0
 18 16  1  0  0  0  0
 19  8  2  0  0  0  0
 19  9  1  0  0  0  0
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 25 20  1  0  0  0  0
 25 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041918

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)N1CCC(CC1)N(C(=O)CC1=CC=CC=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H27ClN2O/c1-17(2)24-14-12-21(13-15-24)25(20-10-8-19(23)9-11-20)22(26)16-18-6-4-3-5-7-18/h3-11,17,21H,12-16H2,1-2H3

> <INCHI_KEY>
XHOJAWVAWFHGHL-UHFFFAOYSA-N

> <FORMULA>
C22H27ClN2O

> <MOLECULAR_WEIGHT>
370.916

> <EXACT_MASS>
370.181191203

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
40.92587445622381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-chlorophenyl)-2-phenyl-N-[1-(propan-2-yl)piperidin-4-yl]acetamide

> <ALOGPS_LOGP>
4.59

> <JCHEM_LOGP>
4.313595854333333

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.833642729785097

> <JCHEM_POLAR_SURFACE_AREA>
23.55

> <JCHEM_REFRACTIVITY>
108.18209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lorcainide

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0041918
     RDKit          3D
Lorcainide
 53 55  0  0  0  0  0  0  0  0999 V2000
    5.1335   -0.8159    1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4251   -1.0222    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2666   -2.5055   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785   -0.3023    0.0824 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2910   -0.7563    1.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065    0.1737    1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527    0.0894   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8288    0.9562   -0.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944    0.3267   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2044    0.8981   -0.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1179   -1.1840   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5185   -1.6714    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2030   -1.8318    1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5223   -2.2935    1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1503   -2.5939   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4670   -2.4347   -1.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1441   -1.9703   -1.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219    2.3666   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944    3.2381   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6339    4.6255   -0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818    5.1882   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1272    6.9175   -0.4451 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6962    4.3573   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113    2.9824   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    0.0992   -1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468    0.0761   -1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1958   -1.1415    1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    0.2525    1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6981   -1.4992    2.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0549   -0.6087   -0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0226   -3.0568    0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254   -2.7702   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2927   -2.8849   -0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199   -1.7842    0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199   -0.7050    2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174   -0.3138    1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3153    1.1460    1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148   -1.0046   -0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417   -1.5555    0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616   -1.5546   -0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7725   -1.6162    2.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0721   -2.4241    2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1911   -2.9559    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9764   -2.6767   -2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6804   -1.8729   -2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075    2.9109   -0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052    5.2814   -0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796    4.7667   -0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145    2.4177   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8772    0.9761   -1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896   -0.7701   -2.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0975   -0.5705   -1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797    1.1007   -1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  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  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  8 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
  7 25  1  0
 25 26  1  0
 26  4  1  0
 17 12  1  0
 24 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 19 46  1  0
 20 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
M  END

HEADER    PROTEIN                                 13-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-12         0                                  
HETATM    1  C   UNK     0     -10.669  15.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336  17.710   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  15.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  15.400   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668  16.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.336  16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   23 Cl   UNK     0       1.334  16.170   0.000  0.00  0.00          Cl+0
HETATM   24  N   UNK     0      -8.002  15.400   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      -4.001  13.090   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      -5.335  10.780   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   17                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   18                                                       
CONECT    7    5   18                                                       
CONECT    8   10   19                                                       
CONECT    9   11   19                                                       
CONECT   10    8   20                                                       
CONECT   11    9   20                                                       
CONECT   12   14   21                                                       
CONECT   13   15   21                                                       
CONECT   14   12   24                                                       
CONECT   15   13   24                                                       
CONECT   16   18   22                                                       
CONECT   17    1    2   24                                                  
CONECT   18    6    7   16                                                  
CONECT   19    8    9   23                                                  
CONECT   20   10   11   25                                                  
CONECT   21   12   13   25                                                  
CONECT   22   16   25   26                                                  
CONECT   23   19                                                            
CONECT   24   14   15   17                                                  
CONECT   25   20   21   22                                                  
CONECT   26   22                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0041918
HETATM    1  C1  UNL     1       5.134  -0.816   1.344  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.425  -1.022   0.019  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.267  -2.505  -0.187  1.00  0.00           C  
HETATM    4  N1  UNL     1       3.179  -0.302   0.082  1.00  0.00           N  
HETATM    5  C4  UNL     1       2.291  -0.756   1.073  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.107   0.174   1.211  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.353   0.089  -0.092  1.00  0.00           C  
HETATM    8  N2  UNL     1      -0.829   0.956  -0.134  1.00  0.00           N  
HETATM    9  C7  UNL     1      -2.094   0.327  -0.109  1.00  0.00           C  
HETATM   10  O1  UNL     1      -3.204   0.898  -0.160  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.118  -1.184  -0.011  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.519  -1.671   0.021  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.203  -1.832   1.192  1.00  0.00           C  
HETATM   14  C11 UNL     1      -5.522  -2.294   1.193  1.00  0.00           C  
HETATM   15  C12 UNL     1      -6.150  -2.594  -0.001  1.00  0.00           C  
HETATM   16  C13 UNL     1      -5.467  -2.435  -1.181  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.144  -1.970  -1.163  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.722   2.367  -0.206  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.794   3.238  -0.235  1.00  0.00           C  
HETATM   20  C17 UNL     1      -1.634   4.626  -0.308  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.382   5.188  -0.354  1.00  0.00           C  
HETATM   22 CL1  UNL     1      -0.127   6.917  -0.445  1.00  0.00          CL  
HETATM   23  C19 UNL     1       0.696   4.357  -0.327  1.00  0.00           C  
HETATM   24  C20 UNL     1       0.511   2.982  -0.254  1.00  0.00           C  
HETATM   25  C21 UNL     1       1.178   0.099  -1.330  1.00  0.00           C  
HETATM   26  C22 UNL     1       2.647   0.076  -1.176  1.00  0.00           C  
HETATM   27  H1  UNL     1       6.196  -1.141   1.237  1.00  0.00           H  
HETATM   28  H2  UNL     1       5.047   0.253   1.609  1.00  0.00           H  
HETATM   29  H3  UNL     1       4.698  -1.499   2.128  1.00  0.00           H  
HETATM   30  H4  UNL     1       5.055  -0.609  -0.790  1.00  0.00           H  
HETATM   31  H5  UNL     1       4.023  -3.057   0.747  1.00  0.00           H  
HETATM   32  H6  UNL     1       3.625  -2.770  -1.042  1.00  0.00           H  
HETATM   33  H7  UNL     1       5.293  -2.885  -0.466  1.00  0.00           H  
HETATM   34  H8  UNL     1       1.920  -1.784   0.964  1.00  0.00           H  
HETATM   35  H9  UNL     1       2.820  -0.705   2.068  1.00  0.00           H  
HETATM   36  H10 UNL     1       0.417  -0.314   1.985  1.00  0.00           H  
HETATM   37  H11 UNL     1       1.315   1.146   1.613  1.00  0.00           H  
HETATM   38  H12 UNL     1      -0.015  -1.005  -0.050  1.00  0.00           H  
HETATM   39  H13 UNL     1      -1.642  -1.555   0.893  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.662  -1.555  -0.942  1.00  0.00           H  
HETATM   41  H15 UNL     1      -3.772  -1.616   2.154  1.00  0.00           H  
HETATM   42  H16 UNL     1      -6.072  -2.424   2.103  1.00  0.00           H  
HETATM   43  H17 UNL     1      -7.191  -2.956   0.038  1.00  0.00           H  
HETATM   44  H18 UNL     1      -5.976  -2.677  -2.104  1.00  0.00           H  
HETATM   45  H19 UNL     1      -3.680  -1.873  -2.132  1.00  0.00           H  
HETATM   46  H20 UNL     1      -2.808   2.911  -0.202  1.00  0.00           H  
HETATM   47  H21 UNL     1      -2.505   5.281  -0.330  1.00  0.00           H  
HETATM   48  H22 UNL     1       1.680   4.767  -0.361  1.00  0.00           H  
HETATM   49  H23 UNL     1       1.414   2.418  -0.239  1.00  0.00           H  
HETATM   50  H24 UNL     1       0.877   0.976  -1.955  1.00  0.00           H  
HETATM   51  H25 UNL     1       0.890  -0.770  -2.021  1.00  0.00           H  
HETATM   52  H26 UNL     1       3.097  -0.570  -1.958  1.00  0.00           H  
HETATM   53  H27 UNL     1       3.080   1.101  -1.406  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    4   30
CONECT    3   31   32   33
CONECT    4    5   26
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8   25   38
CONECT    8    9   18
CONECT    9   10   10   11
CONECT   11   12   39   40
CONECT   12   13   13   17
CONECT   13   14   41
CONECT   14   15   15   42
CONECT   15   16   43
CONECT   16   17   17   44
CONECT   17   45
CONECT   18   19   19   24
CONECT   19   20   46
CONECT   20   21   21   47
CONECT   21   22   23
CONECT   23   24   24   48
CONECT   24   49
CONECT   25   26   50   51
CONECT   26   52   53
END

HMDB0041918
     RDKit          3D
Lorcainide
 53 55  0  0  0  0  0  0  0  0999 V2000
    5.1335   -0.8159    1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4251   -1.0222    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2666   -2.5055   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785   -0.3023    0.0824 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2910   -0.7563    1.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065    0.1737    1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527    0.0894   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8288    0.9562   -0.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944    0.3267   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2044    0.8981   -0.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1179   -1.1840   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5185   -1.6714    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2030   -1.8318    1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5223   -2.2935    1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1503   -2.5939   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4670   -2.4347   -1.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1441   -1.9703   -1.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219    2.3666   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944    3.2381   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6339    4.6255   -0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818    5.1882   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1272    6.9175   -0.4451 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6962    4.3573   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113    2.9824   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    0.0992   -1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468    0.0761   -1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1958   -1.1415    1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    0.2525    1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6981   -1.4992    2.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0549   -0.6087   -0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0226   -3.0568    0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254   -2.7702   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2927   -2.8849   -0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199   -1.7842    0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199   -0.7050    2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174   -0.3138    1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3153    1.1460    1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148   -1.0046   -0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417   -1.5555    0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616   -1.5546   -0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7725   -1.6162    2.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0721   -2.4241    2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1911   -2.9559    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9764   -2.6767   -2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6804   -1.8729   -2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075    2.9109   -0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052    5.2814   -0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796    4.7667   -0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145    2.4177   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8772    0.9761   -1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896   -0.7701   -2.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0975   -0.5705   -1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797    1.1007   -1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
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  8 18  1  0
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  7 25  1  0
 25 26  1  0
 26  4  1  0
 17 12  1  0
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  1 27  1  0
  1 28  1  0
  1 29  1  0
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  3 31  1  0
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  7 38  1  0
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 11 40  1  0
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 16 44  1  0
 17 45  1  0
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 20 47  1  0
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 25 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4'-Chloro-N-(1-isopropyl-4-piperidinyl)-2-phenylacetanilide	HMDB
Lorcainide hydrochloride	HMDB
4'-Chloro-N-(1-isopropyl-4-piperidyl)-2-phenylacetanilide	HMDB
Lorcainid	HMDB
Lorcainide monohydrochloride	HMDB

Chemical Formula

C₂₂H₂₇ClN₂O

Average Molecular Weight

370.916

Monoisotopic Molecular Weight

370.181191203

IUPAC Name

N-(4-chlorophenyl)-2-phenyl-N-[1-(propan-2-yl)piperidin-4-yl]acetamide

Traditional Name

lorcainide

CAS Registry Number

59729-31-6

SMILES

CC(C)N1CCC(CC1)N(C(=O)CC1=CC=CC=C1)C1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C22H27ClN2O/c1-17(2)24-14-12-21(13-15-24)25(20-10-8-19(23)9-11-20)22(26)16-18-6-4-3-5-7-18/h3-11,17,21H,12-16H2,1-2H3

InChI Key

XHOJAWVAWFHGHL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylacetamides

Direct Parent

Phenylacetamides

Alternative Parents

Substituents

Phenylacetamide
Anilide
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Piperidine
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organochloride
Organohalogen compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041918)

Source

Exogenous

Exogenous (HMDB: HMDB0041918)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	263 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	4.85	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0075 g/L	ALOGPS
logP	4.59	ALOGPS
logP	4.31	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	8.83	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	23.55 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	108.18 m³·mol⁻¹	ChemAxon
Polarizability	40.93 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	186.618	30932474
DeepCCS	[M-H]-	184.26	30932474
DeepCCS	[M-2H]-	218.555	30932474
DeepCCS	[M+Na]+	194.319	30932474
AllCCS	[M+H]+	190.9	32859911
AllCCS	[M+H-H2O]+	188.2	32859911
AllCCS	[M+NH4]+	193.4	32859911
AllCCS	[M+Na]+	194.2	32859911
AllCCS	[M-H]-	190.3	32859911
AllCCS	[M+Na-2H]-	190.5	32859911
AllCCS	[M+HCOO]-	190.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lorcainide	CC(C)N1CCC(CC1)N(C(=O)CC1=CC=CC=C1)C1=CC=C(Cl)C=C1	3982.7	Standard polar	33892256
Lorcainide	CC(C)N1CCC(CC1)N(C(=O)CC1=CC=CC=C1)C1=CC=C(Cl)C=C1	2874.7	Standard non polar	33892256
Lorcainide	CC(C)N1CCC(CC1)N(C(=O)CC1=CC=CC=C1)C1=CC=C(Cl)C=C1	2834.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lorcainide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9440000000-15d6038071c0a1a4e316	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lorcainide 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 - Lorcainide 10V, Negative-QTOF	splash10-014i-0019000000-924353820d8763a293e5	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lorcainide 20V, Negative-QTOF	splash10-0gb9-1397000000-3ad328a0ef23044619b1	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lorcainide 40V, Negative-QTOF	splash10-0gdu-5980000000-b547e89cdc5a157ff158	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lorcainide 10V, Negative-QTOF	splash10-014i-0019000000-d5125a5fb77b8b7061ad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lorcainide 20V, Negative-QTOF	splash10-0fr6-9364000000-5e79e75d1309e154e6f1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lorcainide 40V, Negative-QTOF	splash10-0f7o-5590000000-3b6cc606a2437c5b0f1f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lorcainide 10V, Positive-QTOF	splash10-00di-0139000000-ec7eb24fe97b967c6429	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lorcainide 20V, Positive-QTOF	splash10-002f-9564000000-63b422a8539ceca953fe	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lorcainide 40V, Positive-QTOF	splash10-0006-9330000000-4afb33871c22bc8594af	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lorcainide 10V, Positive-QTOF	splash10-00di-0039000000-42a8200f4869e3f08f6d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lorcainide 20V, Positive-QTOF	splash10-0fdo-7296000000-7014a1f9adc7a00e4db3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lorcainide 40V, Positive-QTOF	splash10-0006-4940000000-3ad4e8a60aafefb4a845	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB13653

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

39116

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Lorcainide

METLIN ID

Not Available

PubChem Compound

42884

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 Lorcainide (HMDB0041918)

MOL for HMDB0041918 (Lorcainide)

3D MOL for HMDB0041918 (Lorcainide)

3D SDF for HMDB0041918 (Lorcainide)

3D-SDF for HMDB0041918 (Lorcainide)

PDB for HMDB0041918 (Lorcainide)

3D PDB for HMDB0041918 (Lorcainide)

SMILES for HMDB0041918 (Lorcainide)

INCHI for HMDB0041918 (Lorcainide)

Structure for HMDB0041918 (Lorcainide)

3D Structure for HMDB0041918 (Lorcainide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra