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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:52:00 UTC

HMDB ID

HMDB0015494

Secondary Accession Numbers

HMDB15494

Metabolite Identification

Common Name

Alizapride

Description

Alizapride is only found in individuals that have used or taken this drug. It is a dopamine antagonist with prokinetic and antiemetic effects used in the treatment of nausea and vomiting, including postoperative nausea and vomiting.The anti-emetic action of Alizapride is due to its antagonist activity at D2 receptors in the chemoreceptor trigger zone (CTZ) in the central nervous system (CNS)â€”this action prevents nausea and vomiting triggered by most stimuli. Structurally similar to metoclopramide and, therefore, shares similar other atributres related to emesis and prokinetics.

Structure

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

HMDB0015494
     RDKit          3D
Alizapride
 44 46  0  0  0  0  0  0  0  0999 V2000
   -6.0325    2.4253    0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9235    2.1203   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6592    1.7043    0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169    0.4262    0.2403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9665   -0.7038    0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071   -1.8939    0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6327   -1.2655    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8253    0.1401    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832    0.2633   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2296   -0.0629   -1.0141 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288    0.6587   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095    1.6624    0.4536 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390    0.3569   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3409    1.1586    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796    0.9371    0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6121    1.5660    1.6625 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7436    0.9241    1.4573 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5781   -0.0854    0.6260 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2721   -0.1063    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5545   -0.9141   -0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1917   -0.6669   -0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097   -1.5283   -1.5612 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0968   -2.5986   -2.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9358    2.7216    0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0047    2.3656    1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9625    2.1852   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9244    1.6862    1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9532    2.5293    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2444   -0.5995    1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8808   -0.8987    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0711   -2.3701   -0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222   -2.6436    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3123   -1.2318    1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676   -1.8029    0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303    0.8293    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327    1.3251   -1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119   -0.4221   -1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5442   -0.8738   -1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407    1.9683    1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6620    1.1853    1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491   -1.7276   -1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033   -3.4689   -1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582   -2.3421   -2.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574   -2.9323   -3.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
  8  4  1  0
 21 13  1  0
 19 15  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 14 39  1  0
 17 40  1  0
 20 41  1  0
 23 42  1  0
 23 43  1  0
 23 44  1  0
M  END

1425
  Mrv0541 02231215292D          

 23 25  0  0  1  0            999 V2000
    4.4999   -0.8410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144   -2.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325    2.1190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144    0.3965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1385   -0.5896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1385   -1.9175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6200   -1.2535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4999    1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1673    2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9124    2.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0874    2.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4999    0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478    1.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144   -0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288   -1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6434   -0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3578   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6434   -2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3578   -1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144   -2.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 18  1  0  0  0  0
  2 23  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015494

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=NNN=C2C=C1C(=O)NCC1CCCN1CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C16H21N5O2/c1-3-6-21-7-4-5-11(21)10-17-16(22)12-8-13-14(19-20-18-13)9-15(12)23-2/h3,8-9,11H,1,4-7,10H2,2H3,(H,17,22)(H,18,19,20)

> <INCHI_KEY>
KSEYRUGYKHXGFW-UHFFFAOYSA-N

> <FORMULA>
C16H21N5O2

> <MOLECULAR_WEIGHT>
315.3702

> <EXACT_MASS>
315.169524941

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.923922124835265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methoxy-N-{[1-(prop-2-en-1-yl)pyrrolidin-2-yl]methyl}-2H-1,2,3-benzotriazole-5-carboxamide

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
1.1190993874086288

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.566333595975387

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.859522021448297

> <JCHEM_PKA_STRONGEST_BASIC>
7.770149327157755

> <JCHEM_POLAR_SURFACE_AREA>
83.13999999999999

> <JCHEM_REFRACTIVITY>
89.2115

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alizapride

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015494
     RDKit          3D
Alizapride
 44 46  0  0  0  0  0  0  0  0999 V2000
   -6.0325    2.4253    0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9235    2.1203   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6592    1.7043    0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169    0.4262    0.2403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9665   -0.7038    0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071   -1.8939    0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6327   -1.2655    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8253    0.1401    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832    0.2633   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2296   -0.0629   -1.0141 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288    0.6587   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095    1.6624    0.4536 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390    0.3569   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3409    1.1586    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796    0.9371    0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6121    1.5660    1.6625 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7436    0.9241    1.4573 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5781   -0.0854    0.6260 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2721   -0.1063    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5545   -0.9141   -0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1917   -0.6669   -0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097   -1.5283   -1.5612 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0968   -2.5986   -2.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9358    2.7216    0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0047    2.3656    1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9625    2.1852   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9244    1.6862    1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9532    2.5293    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2444   -0.5995    1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8808   -0.8987    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0711   -2.3701   -0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222   -2.6436    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3123   -1.2318    1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676   -1.8029    0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303    0.8293    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327    1.3251   -1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119   -0.4221   -1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5442   -0.8738   -1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407    1.9683    1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6620    1.1853    1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491   -1.7276   -1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033   -3.4689   -1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582   -2.3421   -2.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574   -2.9323   -3.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
  8  4  1  0
 21 13  1  0
 19 15  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 14 39  1  0
 17 40  1  0
 20 41  1  0
 23 42  1  0
 23 43  1  0
 23 44  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1425                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       8.400  -1.570   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       9.734  -3.880   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0       7.154   3.955   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       9.734   0.740   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      15.192  -1.101   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      15.192  -3.579   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      16.091  -2.340   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       8.400   3.050   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.646   3.955   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.170   5.420   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.630   5.420   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.400   1.510   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.689   3.479   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.545   4.510   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.734  -0.800   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.067  -1.570   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.080   4.034   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.067  -3.110   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.401  -0.800   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.735  -1.570   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.401  -3.880   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.735  -3.110   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.734  -5.420   0.000  0.00  0.00           C+0
CONECT    1   15                                                            
CONECT    2   18   23                                                       
CONECT    3    8   11   13                                                  
CONECT    4   12   15                                                       
CONECT    5    7   20                                                       
CONECT    6    7   22                                                       
CONECT    7    5    6                                                       
CONECT    8    3    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    3   10                                                       
CONECT   12    4    8                                                       
CONECT   13    3   14                                                       
CONECT   14   13   17                                                       
CONECT   15    1    4   16                                                  
CONECT   16   15   18   19                                                  
CONECT   17   14                                                            
CONECT   18    2   16   21                                                  
CONECT   19   16   20                                                       
CONECT   20    5   19   22                                                  
CONECT   21   18   22                                                       
CONECT   22    6   20   21                                                  
CONECT   23    2                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0015494
HETATM    1  C1  UNL     1      -6.033   2.425   0.546  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.923   2.120  -0.103  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.659   1.704   0.595  1.00  0.00           C  
HETATM    4  N1  UNL     1      -3.217   0.426   0.240  1.00  0.00           N  
HETATM    5  C4  UNL     1      -3.967  -0.704   0.642  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.007  -1.894   0.591  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.633  -1.266   0.742  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.825   0.140   0.199  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.183   0.263  -1.128  1.00  0.00           C  
HETATM   10  N2  UNL     1       0.230  -0.063  -1.014  1.00  0.00           N  
HETATM   11  C9  UNL     1       1.129   0.659  -0.217  1.00  0.00           C  
HETATM   12  O1  UNL     1       0.710   1.662   0.454  1.00  0.00           O  
HETATM   13  C10 UNL     1       2.539   0.357  -0.083  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.341   1.159   0.752  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.680   0.937   0.928  1.00  0.00           C  
HETATM   16  N3  UNL     1       5.612   1.566   1.662  1.00  0.00           N  
HETATM   17  N4  UNL     1       6.744   0.924   1.457  1.00  0.00           N  
HETATM   18  N5  UNL     1       6.578  -0.085   0.626  1.00  0.00           N  
HETATM   19  C13 UNL     1       5.272  -0.106   0.268  1.00  0.00           C  
HETATM   20  C14 UNL     1       4.555  -0.914  -0.549  1.00  0.00           C  
HETATM   21  C15 UNL     1       3.192  -0.667  -0.711  1.00  0.00           C  
HETATM   22  O2  UNL     1       2.510  -1.528  -1.561  1.00  0.00           O  
HETATM   23  C16 UNL     1       3.097  -2.599  -2.242  1.00  0.00           C  
HETATM   24  H1  UNL     1      -6.936   2.722   0.064  1.00  0.00           H  
HETATM   25  H2  UNL     1      -6.005   2.366   1.643  1.00  0.00           H  
HETATM   26  H3  UNL     1      -4.963   2.185  -1.204  1.00  0.00           H  
HETATM   27  H4  UNL     1      -3.924   1.686   1.695  1.00  0.00           H  
HETATM   28  H5  UNL     1      -2.953   2.529   0.474  1.00  0.00           H  
HETATM   29  H6  UNL     1      -4.244  -0.600   1.725  1.00  0.00           H  
HETATM   30  H7  UNL     1      -4.881  -0.899   0.082  1.00  0.00           H  
HETATM   31  H8  UNL     1      -3.071  -2.370  -0.399  1.00  0.00           H  
HETATM   32  H9  UNL     1      -3.222  -2.644   1.361  1.00  0.00           H  
HETATM   33  H10 UNL     1      -1.312  -1.232   1.802  1.00  0.00           H  
HETATM   34  H11 UNL     1      -0.868  -1.803   0.158  1.00  0.00           H  
HETATM   35  H12 UNL     1      -1.330   0.829   0.910  1.00  0.00           H  
HETATM   36  H13 UNL     1      -1.233   1.325  -1.466  1.00  0.00           H  
HETATM   37  H14 UNL     1      -1.612  -0.422  -1.900  1.00  0.00           H  
HETATM   38  H15 UNL     1       0.544  -0.874  -1.563  1.00  0.00           H  
HETATM   39  H16 UNL     1       2.841   1.968   1.254  1.00  0.00           H  
HETATM   40  H17 UNL     1       7.662   1.185   1.904  1.00  0.00           H  
HETATM   41  H18 UNL     1       5.049  -1.728  -1.055  1.00  0.00           H  
HETATM   42  H19 UNL     1       3.303  -3.469  -1.567  1.00  0.00           H  
HETATM   43  H20 UNL     1       4.058  -2.342  -2.724  1.00  0.00           H  
HETATM   44  H21 UNL     1       2.357  -2.932  -3.015  1.00  0.00           H  
CONECT    1    2    2   24   25
CONECT    2    3   26
CONECT    3    4   27   28
CONECT    4    5    8
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9   35
CONECT    9   10   36   37
CONECT   10   11   38
CONECT   11   12   12   13
CONECT   13   14   14   21
CONECT   14   15   39
CONECT   15   16   16   19
CONECT   16   17
CONECT   17   18   40
CONECT   18   19   19
CONECT   19   20
CONECT   20   21   21   41
CONECT   21   22
CONECT   22   23
CONECT   23   42   43   44
END

HMDB0015494
     RDKit          3D
Alizapride
 44 46  0  0  0  0  0  0  0  0999 V2000
   -6.0325    2.4253    0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9235    2.1203   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6592    1.7043    0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169    0.4262    0.2403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9665   -0.7038    0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071   -1.8939    0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6327   -1.2655    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8253    0.1401    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832    0.2633   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2296   -0.0629   -1.0141 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288    0.6587   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095    1.6624    0.4536 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390    0.3569   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3409    1.1586    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796    0.9371    0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6121    1.5660    1.6625 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7436    0.9241    1.4573 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5781   -0.0854    0.6260 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2721   -0.1063    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5545   -0.9141   -0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1917   -0.6669   -0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097   -1.5283   -1.5612 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0968   -2.5986   -2.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9358    2.7216    0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0047    2.3656    1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9625    2.1852   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9244    1.6862    1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9532    2.5293    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2444   -0.5995    1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8808   -0.8987    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0711   -2.3701   -0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222   -2.6436    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3123   -1.2318    1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676   -1.8029    0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303    0.8293    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327    1.3251   -1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119   -0.4221   -1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5442   -0.8738   -1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407    1.9683    1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6620    1.1853    1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491   -1.7276   -1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033   -3.4689   -1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582   -2.3421   -2.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574   -2.9323   -3.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
  8  4  1  0
 21 13  1  0
 19 15  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 14 39  1  0
 17 40  1  0
 20 41  1  0
 23 42  1  0
 23 43  1  0
 23 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Plitican	Kegg
N-((1-Allyl-2-pyrrolidinyl)methyl)-6-methoxy-1H-benzotriazole-5-carboxamide	HMDB
Litican	HMDB
N-((Allyl-1-pyrrolidinyl-2)-methyl)methoxy-2-azimido-4,5-benzamide	HMDB
Vergentan	HMDB
Alizapride hydrochloride	HMDB
N-(1-Allyl-2-pyrrolidinylmethyl)-6-methoxy-1H-benzotriazole-5-carboxamide hydrochloride	HMDB

Chemical Formula

C₁₆H₂₁N₅O₂

Average Molecular Weight

315.3702

Monoisotopic Molecular Weight

315.169524941

IUPAC Name

6-methoxy-N-{[1-(prop-2-en-1-yl)pyrrolidin-2-yl]methyl}-2H-1,2,3-benzotriazole-5-carboxamide

Traditional Name

alizapride

CAS Registry Number

59338-93-1

SMILES

COC1=CC2=NNN=C2C=C1C(=O)NCC1CCCN1CC=C

InChI Identifier

InChI=1S/C16H21N5O2/c1-3-6-21-7-4-5-11(21)10-17-16(22)12-8-13-14(19-20-18-13)9-15(12)23-2/h3,8-9,11H,1,4-7,10H2,2H3,(H,17,22)(H,18,19,20)

InChI Key

KSEYRUGYKHXGFW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzotriazoles. These are organic compounds containing a benzene fused to a triazole ring (a five-membered ring with two carbon atoms and three nitrogen atoms).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzotriazoles

Sub Class

Not Available

Direct Parent

Benzotriazoles

Alternative Parents

Substituents

Benzotriazole
Anisole
Alkyl aryl ether
N-alkylpyrrolidine
Benzenoid
Azole
Pyrrolidine
Triazole
1,2,3-triazole
Heteroaromatic compound
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Carboxamide group
Azacycle
Carboxylic acid derivative
Ether
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0015494)

Source

Exogenous

Exogenous (HMDB: HMDB0015494)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	139 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.5 g/L	Not Available
LogP	1.79	MANNHOLD,R ET AL. (1990)

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.5 g/L	ALOGPS
logP	1.81	ALOGPS
logP	1.12	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	8.86	ChemAxon
pKa (Strongest Basic)	7.77	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.14 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	89.21 m³·mol⁻¹	ChemAxon
Polarizability	33.92 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	175.146	31661259
DarkChem	[M-H]-	174.359	31661259
DeepCCS	[M+H]+	164.984	30932474
DeepCCS	[M-H]-	162.626	30932474
DeepCCS	[M-2H]-	195.512	30932474
DeepCCS	[M+Na]+	171.077	30932474
AllCCS	[M+H]+	175.9	32859911
AllCCS	[M+H-H2O]+	172.7	32859911
AllCCS	[M+NH4]+	178.8	32859911
AllCCS	[M+Na]+	179.6	32859911
AllCCS	[M-H]-	176.3	32859911
AllCCS	[M+Na-2H]-	176.3	32859911
AllCCS	[M+HCOO]-	176.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alizapride	COC1=CC2=NNN=C2C=C1C(=O)NCC1CCCN1CC=C	3822.3	Standard polar	33892256
Alizapride	COC1=CC2=NNN=C2C=C1C(=O)NCC1CCCN1CC=C	2630.1	Standard non polar	33892256
Alizapride	COC1=CC2=NNN=C2C=C1C(=O)NCC1CCCN1CC=C	3120.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alizapride,1TMS,isomer #1	C=CCN1CCCC1CNC(=O)C1=CC2=NN([Si](C)(C)C)N=C2C=C1OC	2968.7	Semi standard non polar	33892256
Alizapride,1TMS,isomer #1	C=CCN1CCCC1CNC(=O)C1=CC2=NN([Si](C)(C)C)N=C2C=C1OC	2803.1	Standard non polar	33892256
Alizapride,1TMS,isomer #1	C=CCN1CCCC1CNC(=O)C1=CC2=NN([Si](C)(C)C)N=C2C=C1OC	4232.7	Standard polar	33892256
Alizapride,1TMS,isomer #2	C=CCN1CCCC1CN(C(=O)C1=CC2=N[NH]N=C2C=C1OC)[Si](C)(C)C	2895.7	Semi standard non polar	33892256
Alizapride,1TMS,isomer #2	C=CCN1CCCC1CN(C(=O)C1=CC2=N[NH]N=C2C=C1OC)[Si](C)(C)C	2898.8	Standard non polar	33892256
Alizapride,1TMS,isomer #2	C=CCN1CCCC1CN(C(=O)C1=CC2=N[NH]N=C2C=C1OC)[Si](C)(C)C	4048.8	Standard polar	33892256
Alizapride,2TMS,isomer #1	C=CCN1CCCC1CN(C(=O)C1=CC2=NN([Si](C)(C)C)N=C2C=C1OC)[Si](C)(C)C	2943.4	Semi standard non polar	33892256
Alizapride,2TMS,isomer #1	C=CCN1CCCC1CN(C(=O)C1=CC2=NN([Si](C)(C)C)N=C2C=C1OC)[Si](C)(C)C	2813.1	Standard non polar	33892256
Alizapride,2TMS,isomer #1	C=CCN1CCCC1CN(C(=O)C1=CC2=NN([Si](C)(C)C)N=C2C=C1OC)[Si](C)(C)C	3921.3	Standard polar	33892256
Alizapride,1TBDMS,isomer #1	C=CCN1CCCC1CNC(=O)C1=CC2=NN([Si](C)(C)C(C)(C)C)N=C2C=C1OC	3125.6	Semi standard non polar	33892256
Alizapride,1TBDMS,isomer #1	C=CCN1CCCC1CNC(=O)C1=CC2=NN([Si](C)(C)C(C)(C)C)N=C2C=C1OC	3022.8	Standard non polar	33892256
Alizapride,1TBDMS,isomer #1	C=CCN1CCCC1CNC(=O)C1=CC2=NN([Si](C)(C)C(C)(C)C)N=C2C=C1OC	4182.0	Standard polar	33892256
Alizapride,1TBDMS,isomer #2	C=CCN1CCCC1CN(C(=O)C1=CC2=N[NH]N=C2C=C1OC)[Si](C)(C)C(C)(C)C	3112.7	Semi standard non polar	33892256
Alizapride,1TBDMS,isomer #2	C=CCN1CCCC1CN(C(=O)C1=CC2=N[NH]N=C2C=C1OC)[Si](C)(C)C(C)(C)C	3115.6	Standard non polar	33892256
Alizapride,1TBDMS,isomer #2	C=CCN1CCCC1CN(C(=O)C1=CC2=N[NH]N=C2C=C1OC)[Si](C)(C)C(C)(C)C	4106.2	Standard polar	33892256
Alizapride,2TBDMS,isomer #1	C=CCN1CCCC1CN(C(=O)C1=CC2=NN([Si](C)(C)C(C)(C)C)N=C2C=C1OC)[Si](C)(C)C(C)(C)C	3313.6	Semi standard non polar	33892256
Alizapride,2TBDMS,isomer #1	C=CCN1CCCC1CN(C(=O)C1=CC2=NN([Si](C)(C)C(C)(C)C)N=C2C=C1OC)[Si](C)(C)C(C)(C)C	3229.0	Standard non polar	33892256
Alizapride,2TBDMS,isomer #1	C=CCN1CCCC1CN(C(=O)C1=CC2=NN([Si](C)(C)C(C)(C)C)N=C2C=C1OC)[Si](C)(C)C(C)(C)C	3889.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alizapride GC-MS (Non-derivatized) - 70eV, Positive	splash10-01rl-7981000000-7be855eb3fbb5813cbe6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alizapride GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alizapride 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 - Alizapride 10V, Positive-QTOF	splash10-014i-1938000000-1a8af33956ed83ccdece	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alizapride 20V, Positive-QTOF	splash10-00fu-4910000000-aab60443fb8b77f05e64	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alizapride 40V, Positive-QTOF	splash10-0006-9200000000-8ff3b2c5e6b60b7692c7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alizapride 10V, Negative-QTOF	splash10-03di-0219000000-52729b51e26559af4d4f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alizapride 20V, Negative-QTOF	splash10-01wv-0491000000-3e6ef639690f6aafb33f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alizapride 40V, Negative-QTOF	splash10-0037-4920000000-327c228d69462d85a4df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alizapride 10V, Positive-QTOF	splash10-014i-3209000000-58fb28ddbca5a2bd7806	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alizapride 20V, Positive-QTOF	splash10-01di-9764000000-219629153c84cf4e816c	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alizapride 40V, Positive-QTOF	splash10-05o1-9300000000-f5d279616c5960f4e596	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alizapride 10V, Negative-QTOF	splash10-03di-0009000000-da585dbe03591bbbac5d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alizapride 20V, Negative-QTOF	splash10-01r5-2942000000-c37a4ccd7bec058b80cf	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alizapride 40V, Negative-QTOF	splash10-01u9-3910000000-0acbb871a78aa32d1c73	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01425	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01425	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01425

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

39202

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Alizapride

METLIN ID

Not Available

PubChem Compound

43008

PDB ID

Not Available

ChEBI ID

157186

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

Bleiberg H, Gerard B, Dalesio O, Crespeigne N, Rozencweig M: Activity of a new antiemetic agent: alizapride. A randomized double-blind crossover controlled trial. Cancer Chemother Pharmacol. 1988;22(4):316-20. [PubMed:3048762 ]

Enzymes

Enzyme Details

1. D(2) dopamine receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This is one of the five types (D1 to D5) of receptors for dopamine. The activity of this receptor is mediated by G proteins which inhibit adenylyl cyclase
Gene Name:: DRD2
Uniprot ID:: P14416
Molecular weight:: 50618.9

References

Szelenyi I, Herold H, Gothert M: Emesis induced in domestic pigs: a new experimental tool for detection of antiemetic drugs and for evaluation of emetogenic potential of new anticancer agents. J Pharmacol Toxicol Methods. 1994 Oct;32(2):109-16. [PubMed:7865862 ]
Gomez F, Ruiz P, Briceno F, Rivera C, Lopez R: Macrophage Fcgamma receptors expression is altered by treatment with dopaminergic drugs. Clin Immunol. 1999 Mar;90(3):375-87. [PubMed:10075867 ]
Dhasmana KM, Villalon CM, Zhu YN, Parmar SS: The role of dopamine (D2), alpha and beta-adrenoceptor receptors in the decrease in gastrointestinal transit induced by dopamine and dopamine-related drugs in the rat. Pharmacol Res. 1993 May-Jun;27(4):335-47. [PubMed:8103596 ]
Kilpatrick GJ, el Tayar N, Van de Waterbeemd H, Jenner P, Testa B, Marsden CD: The thermodynamics of agonist and antagonist binding to dopamine D-2 receptors. Mol Pharmacol. 1986 Sep;30(3):226-34. [PubMed:2943980 ]

Showing metabocard for Alizapride (HMDB0015494)

MOL for HMDB0015494 (Alizapride)

3D MOL for HMDB0015494 (Alizapride)

3D SDF for HMDB0015494 (Alizapride)

3D-SDF for HMDB0015494 (Alizapride)

PDB for HMDB0015494 (Alizapride)

3D PDB for HMDB0015494 (Alizapride)

SMILES for HMDB0015494 (Alizapride)

INCHI for HMDB0015494 (Alizapride)

Structure for HMDB0015494 (Alizapride)

3D Structure for HMDB0015494 (Alizapride)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References