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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-10-16 11:41:27 UTC

Update Date

2022-03-07 02:49:24 UTC

HMDB ID

HMDB0004999

Secondary Accession Numbers

HMDB04999

Metabolite Identification

Common Name

Loperamide

Description

Loperamide is an opioid receptor agonist and acts on the mu opioid receptors in the myenteric plexus large intestines; it does not affect the central nervous system like other opioids; Loperamide usually as hydrochloride, is a drug effective against diarrhea resulting from gastroenteritis or inflammatory bowel disease. In most countries it is available generically under brand names such as Lopex, Imodium, Dimor and Pepto Diarrhea Control; Treatment should be avoided in the presence of fever or if the stool is bloody. Treatment is not recommended for patients who could suffer detrimental effects from rebound constipation. If there is a suspicion of diarrhea associated with organisms that can penetrate the intestinal walls, such as E. coli O157:H7 or salmonella, loperamide is contraindicated; Loperamide, usually as hydrochloride, is a drug effective against diarrhea resulting from gastroenteritis or inflammatory bowel disease. In most countries it is available generically under brand names such as Lopex, Imodium, Dimor and Pepto Diarrhea Control; it does not affect the central nervous system like other opioids; One of the long-acting synthetic antidiarrheals; it is not significantly absorbed from the gut, and has no effect on the adrenergic system or central nervous system, but may antagonize histamine and interfere with acetylcholine release locally; Loperamide is an opioid receptor agonist and acts on the mu opioid receptors in the myenteric plexus large intestines.

Structure

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

836
  Mrv1652305271900192D          

 34 37  0  0  0  0            999 V2000
    6.4896    4.5228    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626   -1.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    0.0148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7254   -2.3299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    1.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    1.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5541    1.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    0.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5541    0.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -0.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -2.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521    2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -2.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -2.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501   -2.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0771    2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3573   -1.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6500   -2.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -4.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  6  1  0  0  0  0
  3 17  2  0  0  0  0
  4  9  1  0  0  0  0
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 24 26  2  0  0  0  0
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 27 33  2  0  0  0  0
 28 34  2  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  END

HMDB0004999
     RDKit          3D
Loperamide
 67 70  0  0  0  0  0  0  0  0999 V2000
   -2.4781    1.8008   -2.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296    2.1853   -0.8639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2454    3.5936   -0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168    1.3727    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1980    1.9328    1.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4139   -0.0716    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9662   -0.2996    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396    0.1992   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.0991   -0.1577 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036    0.3419   -1.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734   -0.4633   -1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903   -0.3422    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4736   -1.4577    1.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3451   -0.1470    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1104   -1.0272    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4706   -0.8204    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0634    0.2214    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8029    0.5075    0.4911 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.1057   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9020    0.9095   -0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333    0.8991    0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490    0.6624    1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0799   -0.8124   -0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3509   -0.3548   -1.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 67  1  0
M  END

836
  Mrv1652305271900192D          

 34 37  0  0  0  0            999 V2000
    6.4896    4.5228    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626   -1.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    0.0148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7254   -2.3299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 27 33  2  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0004999

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3

> <INCHI_KEY>
RDOIQAHITMMDAJ-UHFFFAOYSA-N

> <FORMULA>
C29H33ClN2O2

> <MOLECULAR_WEIGHT>
477.038

> <EXACT_MASS>
476.223056017

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
52.59475664282138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
4.771190858666666

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.964882601505003

> <JCHEM_PKA_STRONGEST_BASIC>
9.409298603197188

> <JCHEM_POLAR_SURFACE_AREA>
43.78

> <JCHEM_REFRACTIVITY>
139.31900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.60e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
imodium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0004999
     RDKit          3D
Loperamide
 67 70  0  0  0  0  0  0  0  0999 V2000
   -2.4781    1.8008   -2.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296    2.1853   -0.8639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2454    3.5936   -0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168    1.3727    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1980    1.9328    1.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4139   -0.0716    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9662   -0.2996    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396    0.1992   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.0991   -0.1577 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036    0.3419   -1.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734   -0.4633   -1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903   -0.3422    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4736   -1.4577    1.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3451   -0.1470    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1104   -1.0272    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4706   -0.8204    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0634    0.2214    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8029    0.5075    0.4911 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.1057   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9020    0.9095   -0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333    0.8991    0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490    0.6624    1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0799   -0.8124   -0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3509   -0.3548   -1.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0173   -1.0047   -2.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4329   -2.0807   -2.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1765   -2.5092   -2.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4857   -1.8850   -1.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685   -0.5903    1.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0512   -1.5547    1.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6645   -2.0403    2.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2982   -1.5591    3.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184   -0.5957    3.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6999   -0.1059    2.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4252    1.9344   -2.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869    0.7995   -2.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929    2.4890   -2.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6903    4.1726   -1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353    3.9059    0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3400    3.5950   -0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182   -1.4226    0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999    0.0430    1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991   -0.3344   -1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0668    1.2751   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6597    0.0943   -2.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    1.4201   -1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2890   -0.1054   -1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2254   -1.5210   -1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792   -2.2364    0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6686   -1.8676    1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1102   -1.4831    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6939    1.9360   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2891    1.5926   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230    1.8177    0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6767    0.9452    1.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476    1.6493    1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708    0.1016    1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7947    0.4945   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9914   -0.6433   -2.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9419   -2.6009   -3.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289   -3.3628   -2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5160   -2.2748   -1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3843   -1.9791    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4267   -2.7898    2.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7881   -1.9469    4.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625   -0.2476    4.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559    0.6385    2.9872 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 12 21  1  0
 21 22  1  0
  6 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  6 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 22  9  1  0
 28 23  1  0
 34 29  1  0
 20 14  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 13 49  1  0
 15 50  1  0
 16 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 30 63  1  0
 31 64  1  0
 32 65  1  0
 33 66  1  0
 34 67  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 836                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1 Cl   UNK     0      12.114   8.443   0.000  0.00  0.00          Cl+0
HETATM    2  O   UNK     0       8.264   4.442   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      10.010  -2.489   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       9.034   0.028   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      10.687  -4.349   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       9.034   3.108   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.700   2.338   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.368   2.338   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.700   0.798   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.368   0.798   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.034  -1.513   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.700  -2.283   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.700  -3.823   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.804   4.442   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.160  -3.823   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.700  -5.363   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.240  -3.823   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.034   5.775   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.344   4.442   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.390  -5.156   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.034  -6.133   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.390  -2.489   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.366  -6.133   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.804   7.109   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.114   5.775   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.344   7.109   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.850  -5.156   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.034  -7.673   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.850  -2.489   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.366  -7.673   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.867  -3.359   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.955  -5.866   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.080  -3.823   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.700  -8.443   0.000  0.00  0.00           C+0
CONECT    1   26                                                            
CONECT    2    6                                                            
CONECT    3   17                                                            
CONECT    4    9   10   11                                                  
CONECT    5   17   31   32                                                  
CONECT    6    2    7    8   14                                             
CONECT    7    6    9                                                       
CONECT    8    6   10                                                       
CONECT    9    4    7                                                       
CONECT   10    4    8                                                       
CONECT   11    4   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   15   16   17                                             
CONECT   14    6   18   19                                                  
CONECT   15   13   20   22                                                  
CONECT   16   13   21   23                                                  
CONECT   17    3    5   13                                                  
CONECT   18   14   24                                                       
CONECT   19   14   25                                                       
CONECT   20   15   27                                                       
CONECT   21   16   28                                                       
CONECT   22   15   29                                                       
CONECT   23   16   30                                                       
CONECT   24   18   26                                                       
CONECT   25   19   26                                                       
CONECT   26    1   24   25                                                  
CONECT   27   20   33                                                       
CONECT   28   21   34                                                       
CONECT   29   22   33                                                       
CONECT   30   23   34                                                       
CONECT   31    5                                                            
CONECT   32    5                                                            
CONECT   33   27   29                                                       
CONECT   34   28   30                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0004999
HETATM    1  C1  UNL     1      -2.478   1.801  -2.195  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.830   2.185  -0.864  1.00  0.00           N  
HETATM    3  C2  UNL     1      -3.245   3.594  -0.700  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.817   1.373   0.267  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.198   1.933   1.368  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.414  -0.072   0.338  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.966  -0.300   0.513  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.040   0.199  -0.522  1.00  0.00           C  
HETATM    9  N2  UNL     1       1.343  -0.099  -0.158  1.00  0.00           N  
HETATM   10  C7  UNL     1       2.204   0.342  -1.275  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.473  -0.463  -1.140  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.890  -0.342   0.326  1.00  0.00           C  
HETATM   13  O2  UNL     1       3.474  -1.458   1.019  1.00  0.00           O  
HETATM   14  C10 UNL     1       5.345  -0.147   0.377  1.00  0.00           C  
HETATM   15  C11 UNL     1       6.110  -1.027   1.108  1.00  0.00           C  
HETATM   16  C12 UNL     1       7.471  -0.820   1.138  1.00  0.00           C  
HETATM   17  C13 UNL     1       8.063   0.221   0.468  1.00  0.00           C  
HETATM   18 CL1  UNL     1       9.803   0.508   0.491  1.00  0.00          CL  
HETATM   19  C14 UNL     1       7.266   1.106  -0.270  1.00  0.00           C  
HETATM   20  C15 UNL     1       5.902   0.910  -0.307  1.00  0.00           C  
HETATM   21  C16 UNL     1       3.233   0.899   0.940  1.00  0.00           C  
HETATM   22  C17 UNL     1       1.749   0.662   1.008  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.080  -0.812  -0.753  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.351  -0.355  -1.133  1.00  0.00           C  
HETATM   25  C20 UNL     1      -5.017  -1.005  -2.156  1.00  0.00           C  
HETATM   26  C21 UNL     1      -4.433  -2.081  -2.785  1.00  0.00           C  
HETATM   27  C22 UNL     1      -3.176  -2.509  -2.387  1.00  0.00           C  
HETATM   28  C23 UNL     1      -2.486  -1.885  -1.372  1.00  0.00           C  
HETATM   29  C24 UNL     1      -3.068  -0.590   1.615  1.00  0.00           C  
HETATM   30  C25 UNL     1      -4.051  -1.555   1.590  1.00  0.00           C  
HETATM   31  C26 UNL     1      -4.664  -2.040   2.723  1.00  0.00           C  
HETATM   32  C27 UNL     1      -4.298  -1.559   3.940  1.00  0.00           C  
HETATM   33  C28 UNL     1      -3.318  -0.596   3.999  1.00  0.00           C  
HETATM   34  C29 UNL     1      -2.700  -0.106   2.849  1.00  0.00           C  
HETATM   35  H1  UNL     1      -3.425   1.934  -2.805  1.00  0.00           H  
HETATM   36  H2  UNL     1      -2.087   0.800  -2.310  1.00  0.00           H  
HETATM   37  H3  UNL     1      -1.693   2.489  -2.615  1.00  0.00           H  
HETATM   38  H4  UNL     1      -2.690   4.173  -1.454  1.00  0.00           H  
HETATM   39  H5  UNL     1      -2.935   3.906   0.315  1.00  0.00           H  
HETATM   40  H6  UNL     1      -4.340   3.595  -0.825  1.00  0.00           H  
HETATM   41  H7  UNL     1      -0.818  -1.423   0.568  1.00  0.00           H  
HETATM   42  H8  UNL     1      -0.700   0.043   1.548  1.00  0.00           H  
HETATM   43  H9  UNL     1      -0.199  -0.334  -1.477  1.00  0.00           H  
HETATM   44  H10 UNL     1      -0.067   1.275  -0.721  1.00  0.00           H  
HETATM   45  H11 UNL     1       1.660   0.094  -2.216  1.00  0.00           H  
HETATM   46  H12 UNL     1       2.417   1.420  -1.228  1.00  0.00           H  
HETATM   47  H13 UNL     1       4.289  -0.105  -1.803  1.00  0.00           H  
HETATM   48  H14 UNL     1       3.225  -1.521  -1.324  1.00  0.00           H  
HETATM   49  H15 UNL     1       3.479  -2.236   0.408  1.00  0.00           H  
HETATM   50  H16 UNL     1       5.669  -1.868   1.653  1.00  0.00           H  
HETATM   51  H17 UNL     1       8.110  -1.483   1.697  1.00  0.00           H  
HETATM   52  H18 UNL     1       7.694   1.936  -0.808  1.00  0.00           H  
HETATM   53  H19 UNL     1       5.289   1.593  -0.877  1.00  0.00           H  
HETATM   54  H20 UNL     1       3.523   1.818   0.403  1.00  0.00           H  
HETATM   55  H21 UNL     1       3.677   0.945   1.983  1.00  0.00           H  
HETATM   56  H22 UNL     1       1.248   1.649   1.068  1.00  0.00           H  
HETATM   57  H23 UNL     1       1.571   0.102   1.961  1.00  0.00           H  
HETATM   58  H24 UNL     1      -4.795   0.494  -0.627  1.00  0.00           H  
HETATM   59  H25 UNL     1      -5.991  -0.643  -2.437  1.00  0.00           H  
HETATM   60  H26 UNL     1      -4.942  -2.601  -3.590  1.00  0.00           H  
HETATM   61  H27 UNL     1      -2.729  -3.363  -2.899  1.00  0.00           H  
HETATM   62  H28 UNL     1      -1.516  -2.275  -1.118  1.00  0.00           H  
HETATM   63  H29 UNL     1      -4.384  -1.979   0.660  1.00  0.00           H  
HETATM   64  H30 UNL     1      -5.427  -2.790   2.643  1.00  0.00           H  
HETATM   65  H31 UNL     1      -4.788  -1.947   4.837  1.00  0.00           H  
HETATM   66  H32 UNL     1      -3.063  -0.248   4.995  1.00  0.00           H  
HETATM   67  H33 UNL     1      -1.956   0.638   2.987  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    4
CONECT    3   38   39   40
CONECT    4    5    5    6
CONECT    6    7   23   29
CONECT    7    8   41   42
CONECT    8    9   43   44
CONECT    9   10   22
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13   14   21
CONECT   13   49
CONECT   14   15   15   20
CONECT   15   16   50
CONECT   16   17   17   51
CONECT   17   18   19
CONECT   19   20   20   52
CONECT   20   53
CONECT   21   22   54   55
CONECT   22   56   57
CONECT   23   24   24   28
CONECT   24   25   58
CONECT   25   26   26   59
CONECT   26   27   60
CONECT   27   28   28   61
CONECT   28   62
CONECT   29   30   30   34
CONECT   30   31   63
CONECT   31   32   32   64
CONECT   32   33   65
CONECT   33   34   34   66
CONECT   34   67
END

HMDB0004999
     RDKit          3D
Loperamide
 67 70  0  0  0  0  0  0  0  0999 V2000
   -2.4781    1.8008   -2.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296    2.1853   -0.8639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2454    3.5936   -0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168    1.3727    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1980    1.9328    1.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4139   -0.0716    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9662   -0.2996    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396    0.1992   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.0991   -0.1577 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036    0.3419   -1.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734   -0.4633   -1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903   -0.3422    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4736   -1.4577    1.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3451   -0.1470    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1104   -1.0272    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4706   -0.8204    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0634    0.2214    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8029    0.5075    0.4911 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.1057   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9020    0.9095   -0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333    0.8991    0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490    0.6624    1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0799   -0.8124   -0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3509   -0.3548   -1.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0173   -1.0047   -2.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4329   -2.0807   -2.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1765   -2.5092   -2.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4857   -1.8850   -1.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685   -0.5903    1.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0512   -1.5547    1.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6645   -2.0403    2.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2982   -1.5591    3.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184   -0.5957    3.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6999   -0.1059    2.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4252    1.9344   -2.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869    0.7995   -2.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929    2.4890   -2.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6903    4.1726   -1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353    3.9059    0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3400    3.5950   -0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182   -1.4226    0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999    0.0430    1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991   -0.3344   -1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0668    1.2751   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6597    0.0943   -2.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    1.4201   -1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2890   -0.1054   -1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2254   -1.5210   -1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792   -2.2364    0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6686   -1.8676    1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1102   -1.4831    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6939    1.9360   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2891    1.5926   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230    1.8177    0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6767    0.9452    1.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476    1.6493    1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708    0.1016    1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7947    0.4945   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9914   -0.6433   -2.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9419   -2.6009   -3.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289   -3.3628   -2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5160   -2.2748   -1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3843   -1.9791    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4267   -2.7898    2.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7881   -1.9469    4.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625   -0.2476    4.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559    0.6385    2.9872 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 12 21  1  0
 21 22  1  0
  6 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  6 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 22  9  1  0
 28 23  1  0
 34 29  1  0
 20 14  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 13 49  1  0
 15 50  1  0
 16 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 30 63  1  0
 31 64  1  0
 32 65  1  0
 33 66  1  0
 34 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Loperamida	ChEBI
Loperamidum	ChEBI
Diamide	Kegg
Apo-loperamide	HMDB
Imodium a-D	HMDB
Imodium a-D caplets	HMDB
Kaopectate II	HMDB
Loperacap	HMDB
Loperamide hydrochloride	HMDB
Maalox anti-diarrheal	HMDB
Nu-loperamide	HMDB
PMS-Loperamide	HMDB
Rho-loperamide	HMDB
Hydrochloride, loperamide	HMDB
Imodium	HMDB
Monohydrochloride, loperamide	HMDB
Loperamide monohydrochloride	HMDB

Chemical Formula

C₂₉H₃₃ClN₂O₂

Average Molecular Weight

477.038

Monoisotopic Molecular Weight

476.223056017

IUPAC Name

4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide

Traditional Name

imodium

CAS Registry Number

53179-11-6

SMILES

CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3

InChI Key

RDOIQAHITMMDAJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

piperidines (CHEBI:6532 )
tertiary alcohol (CHEBI:6532 )
monocarboxylic acid amide (CHEBI:6532 )
monochlorobenzenes (CHEBI:6532 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 15496339)

Cellular substructure

Membrane (HMDB: HMDB0004999)
Cell membrane (HMDB: HMDB0004999)

Source

Exogenous

Exogenous (HMDB: HMDB0004999)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0004999)

Physical Properties

State

Solid

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

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	CBM	222.7	30932474
[M+H]+	Not Available	219.403	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000773

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00086 g/L	ALOGPS
logP	4.44	ALOGPS
logP	4.77	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	13.96	ChemAxon
pKa (Strongest Basic)	9.41	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	43.78 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	139.32 m³·mol⁻¹	ChemAxon
Polarizability	52.59 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	204.177	30932474
DeepCCS	[M-H]-	201.812	30932474
DeepCCS	[M-2H]-	234.697	30932474
DeepCCS	[M+Na]+	210.657	30932474
AllCCS	[M+H]+	215.3	32859911
AllCCS	[M+H-H2O]+	213.3	32859911
AllCCS	[M+NH4]+	217.2	32859911
AllCCS	[M+Na]+	217.7	32859911
AllCCS	[M-H]-	213.3	32859911
AllCCS	[M+Na-2H]-	214.3	32859911
AllCCS	[M+HCOO]-	215.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Loperamide	CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1	4573.5	Standard polar	33892256
Loperamide	CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1	3640.0	Standard non polar	33892256
Loperamide	CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1	3750.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Loperamide,1TMS,isomer #1	CN(C)C(=O)C(CCN1CCC(O[Si](C)(C)C)(C2=CC=C(Cl)C=C2)CC1)(C1=CC=CC=C1)C1=CC=CC=C1	3646.4	Semi standard non polar	33892256
Loperamide,1TBDMS,isomer #1	CN(C)C(=O)C(CCN1CCC(O[Si](C)(C)C(C)(C)C)(C2=CC=C(Cl)C=C2)CC1)(C1=CC=CC=C1)C1=CC=CC=C1	3848.9	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 - Loperamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pi0-5322900000-2bef1a5d1980c912f5c8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Loperamide GC-MS (1 TMS) - 70eV, Positive	splash10-00b9-9141830000-374d6457abdd96e40298	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Loperamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Loperamide 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Loperamide Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-004i-0000900000-673950710672b433271c	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Loperamide Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-014i-0090000000-4b7b347a8b8e9dca406c	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Loperamide Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-02t9-0090000000-31f15df976e23e73330a	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Loperamide LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive-QTOF	splash10-004i-0000900000-d91d13c4e4665bd5fb5a	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Loperamide LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive-QTOF	splash10-004i-0020900000-f1be3181a6918c985ffd	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Loperamide LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive-QTOF	splash10-014i-0090000000-e5e41346303f41f65688	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Loperamide LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive-QTOF	splash10-014i-0090000000-acd8b87c1338e5d0fe25	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Loperamide LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive-QTOF	splash10-014i-0090000000-81b85f788d14641430fd	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Loperamide LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive-QTOF	splash10-014i-0090000000-3ce1a89454d777268799	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Loperamide LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive-QTOF	splash10-03di-0090000000-f101d63ad0bf8e5d2178	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Loperamide LC-ESI-QQ , positive-QTOF	splash10-004i-0000900000-d91d13c4e4665bd5fb5a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Loperamide LC-ESI-QQ , positive-QTOF	splash10-004i-0020900000-f1be3181a6918c985ffd	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Loperamide LC-ESI-QQ , positive-QTOF	splash10-014i-0090000000-e5e41346303f41f65688	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Loperamide LC-ESI-QQ , positive-QTOF	splash10-014i-0090000000-acd8b87c1338e5d0fe25	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Loperamide LC-ESI-QQ , positive-QTOF	splash10-014i-0090000000-81b85f788d14641430fd	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Loperamide LC-ESI-IT , positive-QTOF	splash10-014i-0090000000-1a1a49f09397ad090e82	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Loperamide , positive-QTOF	splash10-016r-0090600000-794ea6214c0cd97c73fa	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Loperamide LC-ESI-QFT , positive-QTOF	splash10-016r-0090300000-e11942e343a28799a5ab	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Loperamide 40V, Positive-QTOF	splash10-014i-0090000000-e482bc2c0a1e10520074	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Loperamide 10V, Positive-QTOF	splash10-0a6r-0000900000-c552184a0cc3cba81217	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Loperamide 20V, Positive-QTOF	splash10-0a6r-0152900000-1622570e5cfe3e4ad7c2	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Loperamide 40V, Positive-QTOF	splash10-000f-0986200000-36a2062a72571fc2e1fc	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Loperamide 10V, Negative-QTOF	splash10-004i-0000900000-d60ba2c0d78000f3e593	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Loperamide 20V, Negative-QTOF	splash10-004i-1211900000-6d663785b1048680810b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Loperamide 40V, Negative-QTOF	splash10-03k9-7890100000-9b573ea36bcd5ddcbc35	2017-07-26	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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 and Quantified	0.0024 +/- 0.0008 uM	Adult (>18 years old)	Both	Normal	15496339	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00836

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023576

KNApSAcK ID

Not Available

Chemspider ID

3818

KEGG Compound ID

C07080

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Loperamide

METLIN ID

1016

PubChem Compound

3955

PDB ID

Not Available

ChEBI ID

6532

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Chu, Chi-Ya; Hsu, Li-Ying; Wang, Mei-Li; Hsu, Kuo-Ying. Synthesis of the new antidiarrheal drug-loperamide. Huadong Huagong Xueyuan Xuebao (1981), (1), 143-6. CODEN: HHKPDM ISSN:0253-9683. CAN 95:115232 AN 1981:515232

Material Safety Data Sheet (MSDS)

Not Available

General References

Pauli-Magnus C, Feiner J, Brett C, Lin E, Kroetz DL: No effect of MDR1 C3435T variant on loperamide disposition and central nervous system effects. Clin Pharmacol Ther. 2003 Nov;74(5):487-98. [PubMed:14586389 ]
Sadeque AJ, Wandel C, He H, Shah S, Wood AJ: Increased drug delivery to the brain by P-glycoprotein inhibition. Clin Pharmacol Ther. 2000 Sep;68(3):231-7. [PubMed:11014404 ]
Caldara R, Testori GP, Ferrari C, Romussi M, Rampini P, Borzio M, Barbieri C: Effect of loperamide, a peripheral opiate agonist, on circulating glucose, free fatty acids, insulin, C-peptide and pituitary hormones in healthy man. Eur J Clin Pharmacol. 1981;21(3):185-8. [PubMed:6797827 ]

Only showing the first 10 proteins. There are 11 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Cytochrome P450 3A4

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

Enzyme Details

2. Glutamate [NMDA] receptor subunit epsilon-1

General function:: Involved in ionotropic glutamate receptor activity
Specific function:: NMDA receptor subtype of glutamate-gated ion channels possesses high calcium permeability and voltage-dependent sensitivity to magnesium. Activation requires binding of agonist to both types of subunits
Gene Name:: GRIN2A
Uniprot ID:: Q12879
Molecular weight:: 165281.2

Enzyme Details

3. Glutamate [NMDA] receptor subunit epsilon-3

General function:: Involved in ionotropic glutamate receptor activity
Specific function:: NMDA receptor subtype of glutamate-gated ion channels with high calcium permeability and voltage-dependent sensitivity to magnesium. Mediated by glycine
Gene Name:: GRIN2C
Uniprot ID:: Q14957
Molecular weight:: 134531.1

Enzyme Details

4. Glutamate [NMDA] receptor subunit epsilon-2

General function:: Involved in ionotropic glutamate receptor activity
Specific function:: NMDA receptor subtype of glutamate-gated ion channels with high calcium permeability and voltage-dependent sensitivity to magnesium. Mediated by glycine
Gene Name:: GRIN2B
Uniprot ID:: Q13224
Molecular weight:: 166365.9

Enzyme Details

5. Glutamate [NMDA] receptor subunit epsilon-4

General function:: Involved in ionotropic glutamate receptor activity
Specific function:: NMDA receptor subtype of glutamate-gated ion channels with high calcium permeability and voltage-dependent sensitivity to magnesium. Mediated by glycine
Gene Name:: GRIN2D
Uniprot ID:: O15399
Molecular weight:: 143750.7

Enzyme Details

6. Calmodulin

General function:: Involved in calcium ion binding
Specific function:: Calmodulin mediates the control of a large number of enzymes and other proteins by Ca(2+). Among the enzymes to be stimulated by the calmodulin-Ca(2+) complex are a number of protein kinases and phosphatases. Together with CEP110 and centrin, is involved in a genetic pathway that regulates the centrosome cycle and progression through cytokinesis
Gene Name:: CALM1
Uniprot ID:: P62158
Molecular weight:: 16837.5

Enzyme Details

7. Delta-type opioid receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: Inhibits neurotransmitter release by reducing calcium ion currents and increasing potassium ion conductance. Highly stereoselective. receptor for enkephalins
Gene Name:: OPRD1
Uniprot ID:: P41143
Molecular weight:: 40412.3

Enzyme Details

8. Mu-type opioid receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: Inhibits neurotransmitter release by reducing calcium ion currents and increasing potassium ion conductance. Receptor for beta-endorphin
Gene Name:: OPRM1
Uniprot ID:: P35372
Molecular weight:: 44778.9

Enzyme Details

9. DNA-3-methyladenine glycosylase

General function:: Involved in catalytic activity
Specific function:: Hydrolysis of the deoxyribose N-glycosidic bond to excise 3-methyladenine, and 7-methylguanine from the damaged DNA polymer formed by alkylation lesions
Gene Name:: MPG
Uniprot ID:: P29372
Molecular weight:: 32868.4

Enzyme Details

10. Voltage-dependent P/Q-type calcium channel subunit alpha-1A

General function:: Involved in ion channel activity
Specific function:: Voltage-sensitive calcium channels (VSCC) mediate the entry of calcium ions into excitable cells and are also involved in a variety of calcium-dependent processes, including muscle contraction, hormone or neurotransmitter release, gene expression, cell motility, cell division and cell death. The isoform alpha-1A gives rise to P and/or Q-type calcium currents. P/Q-type calcium channels belong to the 'high-voltage activated' (HVA) group and are blocked by the funnel toxin (Ftx) and by the omega-agatoxin- IVA (omega-Aga-IVA). They are however insensitive to dihydropyridines (DHP), and omega-conotoxin-GVIA (omega-CTx-GVIA)
Gene Name:: CACNA1A
Uniprot ID:: O00555
Molecular weight:: 282362.4

Only showing the first 10 proteins. There are 11 proteins in total.

Show all enzymes and transporters

Showing metabocard for Loperamide (HMDB0004999)

MOL for HMDB0004999 (Loperamide)

3D MOL for HMDB0004999 (Loperamide)

3D SDF for HMDB0004999 (Loperamide)

3D-SDF for HMDB0004999 (Loperamide)

PDB for HMDB0004999 (Loperamide)

3D PDB for HMDB0004999 (Loperamide)

SMILES for HMDB0004999 (Loperamide)

INCHI for HMDB0004999 (Loperamide)

Structure for HMDB0004999 (Loperamide)

3D Structure for HMDB0004999 (Loperamide)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes