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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (6)transporters (1) Show 7 proteins XML

enzymes (6)transporters (1) Show 7 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-10-17 10:18:12 UTC

Update Date

2022-03-07 02:49:25 UTC

HMDB ID

HMDB0005035

Secondary Accession Numbers

HMDB05035

Metabolite Identification

Common Name

Ondansetron

Description

Ondansetron is a well tolerated drug with few side effects. Headache, constipation, and dizziness are the most commonly reported side effects associated with its use. There have been no significant drug interactions reported with this drugs use. It is broken down by the hepatic cytochrome P450 system and it has little effect on the metabolism of other drugs broken down by this system; Ondansetron is a serotonin 5-HT3 receptor antagonist used mainly to treat nausea and vomiting following chemotherapy. Its effects are thought to be on both peripheral and central nerves. One part is to reduce the activity of the vagus nerve, which is a nerve that activates the vomiting center in the medulla oblongata, the other is a blockage of serotonin receptors in the chemoreceptor trigger zone. It does not have much effect on vomiting due to motion sickness. This drug does not have any effect on dopamine receptors or muscarinic receptors; A competitive serotonin type 3 receptor antagonist. It is effective in the treatment of nausea and vomiting caused by cytotoxic chemotherapy drugs, including cisplatin, and has reported anxiolytic and neuroleptic properties; Ondansetron (INN) is a serotonin 5-HT3 receptor antagonist used mainly to treat nausea and vomiting following chemotherapy. Its effects are thought to be on both peripheral and central nerves. One part is to reduce the activity of the vagus nerve, which is a nerve that activates the vomiting center in the medulla oblongata, the other is a blockage of serotonin receptors in the chemoreceptor trigger zone. It does not have much effect on vomiting due to motion sickness. This drug does not have any effect on dopamine receptors or muscarinic receptors.

Structure

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

HMDB0005035
     RDKit          3D
Ondansetron
 41 44  0  0  0  0  0  0  0  0999 V2000
   -3.8004    1.4017   -0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2200    0.2395   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3831    0.1146    0.5490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4170   -1.0585    1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2305   -1.6925    0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5151   -0.8665    0.0696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973   -1.2452   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1212   -0.8115    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    0.6693    0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036    1.0872    1.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042    0.6656    0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831   -0.5642    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030   -0.7605   -0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202   -1.7824   -1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3881   -1.6584   -1.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1559   -0.5334   -1.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6193    0.4800   -0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367    0.3906   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152    1.2354    0.4390 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253    2.5394    0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2054   -1.3851    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929   -2.6151   -0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7591    1.8254   -1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3219    2.1920   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055    1.0900   -1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2124   -1.4583    1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9210   -2.6700    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0511   -0.6680   -1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1421   -2.3030   -0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3806   -1.2587    1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0179    1.1525   -0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550    1.0585    1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140    0.5321    2.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1809    2.1598    1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5266   -2.6539   -1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592   -2.4351   -2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1624   -0.4441   -2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294    1.3569   -0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738    2.8490    0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1526    2.5050    2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2705    3.3196    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  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
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 12 21  1  0
 21 22  2  0
  6  2  1  0
 21  8  1  0
 19 11  1  0
 18 13  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  5 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 20 39  1  0
 20 40  1  0
 20 41  1  0
M  END

904
  Mrv1652305271900242D          

 22 25  0  0  1  0            999 V2000
    4.2721   -1.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868    1.3161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6374   -0.7885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9117   -0.9273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338   -0.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5890    0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0320    1.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2278    0.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9828    0.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5256   -0.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8618   -0.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907    0.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9457    0.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868    2.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6479   -0.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414    1.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2240   -1.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9625   -0.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8396   -0.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5844    0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7499   -0.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1382   -2.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  2  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0005035

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3

> <INCHI_KEY>
FELGMEQIXOGIFQ-UHFFFAOYSA-N

> <FORMULA>
C18H19N3O

> <MOLECULAR_WEIGHT>
293.363

> <EXACT_MASS>
293.152812245

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
33.16037978817858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-4-one

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.3499651703333324

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.385697836647786

> <JCHEM_PKA_STRONGEST_BASIC>
7.344313880827463

> <JCHEM_POLAR_SURFACE_AREA>
39.82

> <JCHEM_REFRACTIVITY>
86.77950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ondansetron

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0005035
     RDKit          3D
Ondansetron
 41 44  0  0  0  0  0  0  0  0999 V2000
   -3.8004    1.4017   -0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2200    0.2395   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3831    0.1146    0.5490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4170   -1.0585    1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2305   -1.6925    0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5151   -0.8665    0.0696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973   -1.2452   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1212   -0.8115    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    0.6693    0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036    1.0872    1.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042    0.6656    0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831   -0.5642    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030   -0.7605   -0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202   -1.7824   -1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3881   -1.6584   -1.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1559   -0.5334   -1.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6193    0.4800   -0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367    0.3906   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152    1.2354    0.4390 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253    2.5394    0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2054   -1.3851    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929   -2.6151   -0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7591    1.8254   -1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3219    2.1920   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055    1.0900   -1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2124   -1.4583    1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9210   -2.6700    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0511   -0.6680   -1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1421   -2.3030   -0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3806   -1.2587    1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0179    1.1525   -0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550    1.0585    1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140    0.5321    2.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1809    2.1598    1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5266   -2.6539   -1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592   -2.4351   -2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1624   -0.4441   -2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294    1.3569   -0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738    2.8490    0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1526    2.5050    2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2705    3.3196    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  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
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 12 21  1  0
 21 22  2  0
  6  2  1  0
 21  8  1  0
 19 11  1  0
 18 13  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  5 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 20 39  1  0
 20 40  1  0
 20 41  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 904                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  O   UNK     0       7.975  -2.380   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0       6.695   2.457   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0      12.390  -1.472   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      14.768  -1.731   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       9.957  -0.671   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.433   0.794   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.393   1.931   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.892   1.588   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.435   0.181   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.448  -0.979   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.942  -1.774   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.956   0.181   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.499   1.588   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.695   3.936   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.943  -0.979   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.997   1.931   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.485  -2.466   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.997  -0.123   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.434  -0.671   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.958   0.794   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.467  -0.283   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.325  -3.936   0.000  0.00  0.00           C+0
CONECT    1   10                                                            
CONECT    2    8   13   14                                                  
CONECT    3   11   17   18                                                  
CONECT    4   17   21                                                       
CONECT    5    6   10   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    2    7    9                                                  
CONECT    9    8   10   12                                                  
CONECT   10    1    5    9                                                  
CONECT   11    3    5                                                       
CONECT   12    9   13   15                                                  
CONECT   13    2   12   16                                                  
CONECT   14    2                                                            
CONECT   15   12   19                                                       
CONECT   16   13   20                                                       
CONECT   17    3    4   22                                                  
CONECT   18    3   21                                                       
CONECT   19   15   20                                                       
CONECT   20   16   19                                                       
CONECT   21    4   18                                                       
CONECT   22   17                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

COMPND    HMDB0005035
HETATM    1  C1  UNL     1      -3.800   1.402  -0.986  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.220   0.240  -0.140  1.00  0.00           C  
HETATM    3  N1  UNL     1      -5.383   0.115   0.549  1.00  0.00           N  
HETATM    4  C3  UNL     1      -5.417  -1.058   1.190  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.230  -1.692   0.891  1.00  0.00           C  
HETATM    6  N2  UNL     1      -3.515  -0.867   0.070  1.00  0.00           N  
HETATM    7  C5  UNL     1      -2.197  -1.245  -0.431  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.121  -0.811   0.501  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.071   0.669   0.720  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.204   1.087   1.439  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.404   0.666   0.689  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.383  -0.564   0.069  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.603  -0.760  -0.576  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.120  -1.782  -1.329  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.388  -1.658  -1.832  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.156  -0.533  -1.600  1.00  0.00           C  
HETATM   17  C15 UNL     1       4.619   0.480  -0.842  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.337   0.391  -0.315  1.00  0.00           C  
HETATM   19  N3  UNL     1       2.615   1.235   0.439  1.00  0.00           N  
HETATM   20  C17 UNL     1       3.025   2.539   0.922  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.205  -1.385   0.177  1.00  0.00           C  
HETATM   22  O1  UNL     1       0.293  -2.615  -0.004  1.00  0.00           O  
HETATM   23  H1  UNL     1      -4.759   1.825  -1.391  1.00  0.00           H  
HETATM   24  H2  UNL     1      -3.322   2.192  -0.374  1.00  0.00           H  
HETATM   25  H3  UNL     1      -3.206   1.090  -1.853  1.00  0.00           H  
HETATM   26  H4  UNL     1      -6.212  -1.458   1.828  1.00  0.00           H  
HETATM   27  H5  UNL     1      -3.921  -2.670   1.244  1.00  0.00           H  
HETATM   28  H6  UNL     1      -2.051  -0.668  -1.389  1.00  0.00           H  
HETATM   29  H7  UNL     1      -2.142  -2.303  -0.722  1.00  0.00           H  
HETATM   30  H8  UNL     1      -1.381  -1.259   1.509  1.00  0.00           H  
HETATM   31  H9  UNL     1      -1.018   1.152  -0.276  1.00  0.00           H  
HETATM   32  H10 UNL     1      -1.955   1.059   1.253  1.00  0.00           H  
HETATM   33  H11 UNL     1       0.214   0.532   2.406  1.00  0.00           H  
HETATM   34  H12 UNL     1       0.181   2.160   1.651  1.00  0.00           H  
HETATM   35  H13 UNL     1       2.527  -2.654  -1.509  1.00  0.00           H  
HETATM   36  H14 UNL     1       4.859  -2.435  -2.439  1.00  0.00           H  
HETATM   37  H15 UNL     1       6.162  -0.444  -2.004  1.00  0.00           H  
HETATM   38  H16 UNL     1       5.229   1.357  -0.666  1.00  0.00           H  
HETATM   39  H17 UNL     1       3.974   2.849   0.458  1.00  0.00           H  
HETATM   40  H18 UNL     1       3.153   2.505   2.037  1.00  0.00           H  
HETATM   41  H19 UNL     1       2.270   3.320   0.638  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    3    6
CONECT    3    4
CONECT    4    5    5   26
CONECT    5    6   27
CONECT    6    7
CONECT    7    8   28   29
CONECT    8    9   21   30
CONECT    9   10   31   32
CONECT   10   11   33   34
CONECT   11   12   12   19
CONECT   12   13   21
CONECT   13   14   14   18
CONECT   14   15   35
CONECT   15   16   16   36
CONECT   16   17   37
CONECT   17   18   18   38
CONECT   18   19
CONECT   19   20
CONECT   20   39   40   41
CONECT   21   22   22
END

HMDB0005035
     RDKit          3D
Ondansetron
 41 44  0  0  0  0  0  0  0  0999 V2000
   -3.8004    1.4017   -0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2200    0.2395   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3831    0.1146    0.5490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4170   -1.0585    1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2305   -1.6925    0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5151   -0.8665    0.0696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973   -1.2452   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1212   -0.8115    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    0.6693    0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036    1.0872    1.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042    0.6656    0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831   -0.5642    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030   -0.7605   -0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202   -1.7824   -1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3881   -1.6584   -1.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1559   -0.5334   -1.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6193    0.4800   -0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367    0.3906   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152    1.2354    0.4390 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253    2.5394    0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2054   -1.3851    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929   -2.6151   -0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7591    1.8254   -1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3219    2.1920   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055    1.0900   -1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2124   -1.4583    1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9210   -2.6700    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0511   -0.6680   -1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1421   -2.3030   -0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3806   -1.2587    1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0179    1.1525   -0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550    1.0585    1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140    0.5321    2.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1809    2.1598    1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5266   -2.6539   -1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592   -2.4351   -2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1624   -0.4441   -2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294    1.3569   -0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738    2.8490    0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1526    2.5050    2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2705    3.3196    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  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
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 12 21  1  0
 21 22  2  0
  6  2  1  0
 21  8  1  0
 19 11  1  0
 18 13  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  5 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 20 39  1  0
 20 40  1  0
 20 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Zofran odt	Kegg
Zofran	HMDB
Zophren	HMDB
Zudan	HMDB
Monohydrochloride, ondansetron	HMDB
Monohydrochloride dihydrate, ondansetron	HMDB
Ondansetron monohydrochloride dihydrate	HMDB
Ondansetron, (R)-isomer	HMDB
Ondansetron hydrochloride	HMDB
Ondansetron monohydrochloride	HMDB
Ondansetron, (+,-)-isomer	HMDB
Dihydrate, ondansetron monohydrochloride	HMDB
Hydrochloride, ondansetron	HMDB
Ondansetron, (S)-isomer	HMDB

Chemical Formula

C₁₈H₁₉N₃O

Average Molecular Weight

293.363

Monoisotopic Molecular Weight

293.152812245

IUPAC Name

9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-4-one

Traditional Name

ondansetron

CAS Registry Number

99614-02-5

SMILES

CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2

InChI Identifier

InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3

InChI Key

FELGMEQIXOGIFQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
N-alkylindole
Indole
Aryl ketone
Aryl alkyl ketone
N-methylpyrrole
N-substituted imidazole
Substituted pyrrole
Benzenoid
Imidazole
Pyrrole
Azole
Vinylogous amide
Heteroaromatic compound
Ketone
Azacycle
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

carbazoles (CHEBI:7773 )

Ontology

Physiological effect

Health effect

Nervous system disorder

Fainting (HMDB: HMDB0005035)

Disposition

Biological location

Cell membrane (HMDB: HMDB0005035)
Liver (HMDB: HMDB0005035)

Organ

Liver (HMDB: HMDB0005035)

Cellular substructure

Membrane (HMDB: HMDB0005035)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0005035)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0005035)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	231 - 232 °C	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	171.7	30932474

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.25 g/L	ALOGPS
logP	2.56	ALOGPS
logP	2.35	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	15.39	ChemAxon
pKa (Strongest Basic)	7.34	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	39.82 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	86.78 m³·mol⁻¹	ChemAxon
Polarizability	33.16 Å³	ChemAxon
Number of Rings	4	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
DarkChem	[M+H]+	167.596	31661259
DarkChem	[M-H]-	168.303	31661259
DeepCCS	[M-2H]-	198.956	30932474
DeepCCS	[M+Na]+	174.521	30932474
AllCCS	[M+H]+	170.3	32859911
AllCCS	[M+H-H2O]+	166.8	32859911
AllCCS	[M+NH4]+	173.6	32859911
AllCCS	[M+Na]+	174.5	32859911
AllCCS	[M-H]-	177.4	32859911
AllCCS	[M+Na-2H]-	176.9	32859911
AllCCS	[M+HCOO]-	176.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ondansetron	CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2	4080.2	Standard polar	33892256
Ondansetron	CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2	2849.1	Standard non polar	33892256
Ondansetron	CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2	3037.5	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 - Ondansetron GC-MS (Non-derivatized) - 70eV, Positive	splash10-00nb-9840000000-3e06f3c6b7dfe3741b9d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ondansetron 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 - Ondansetron , positive-QTOF	splash10-0006-0590000000-1c293e5af06aedfb74e1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ondansetron LC-ESI-QFT , positive-QTOF	splash10-006x-0790000000-39dfc83ad8c54c21d83d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ondansetron 40V, Positive-QTOF	splash10-00e9-0900000000-9f75de47087ea727dbcc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ondansetron 50V, Positive-QTOF	splash10-01b9-0900000000-908023356faf6f180af3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ondansetron 40V, Positive-QTOF	splash10-00e9-0900000000-5113a05488a50bd3517c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ondansetron 35V, Positive-QTOF	splash10-00ec-0950000000-99bd0224adfac797252e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ondansetron 10V, Positive-QTOF	splash10-0006-0090000000-b12ef22126884edee127	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ondansetron 30V, Positive-QTOF	splash10-00e9-0910000000-bc8f444f5a685a24b58b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ondansetron 20V, Positive-QTOF	splash10-0006-0290000000-a83e2f6fa456e4784c8e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ondansetron 35V, Positive-QTOF	splash10-006x-0790000000-a881fb3942f2794a745a	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ondansetron 10V, Positive-QTOF	splash10-0006-0090000000-cd5ee2ea8a09e479ca82	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ondansetron 20V, Positive-QTOF	splash10-03dl-1190000000-b8299468585346441088	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ondansetron 40V, Positive-QTOF	splash10-001r-7930000000-39cdbd8680e338fc52d1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ondansetron 10V, Negative-QTOF	splash10-0006-3090000000-6ea6246fc080e90b47b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ondansetron 20V, Negative-QTOF	splash10-001i-9040000000-063a9351d8828458eb6a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ondansetron 40V, Negative-QTOF	splash10-0006-9000000000-67ae58fff567a97b5c75	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ondansetron 10V, Positive-QTOF	splash10-0006-0090000000-1ddcbe24b3692363c9e9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ondansetron 20V, Positive-QTOF	splash10-0006-0090000000-92a569aa48de1bbd22ad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ondansetron 40V, Positive-QTOF	splash10-06r6-1950000000-4c010488c047e6167385	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ondansetron 10V, Negative-QTOF	splash10-0006-0090000000-6e00cbfb66b0b752aed9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ondansetron 20V, Negative-QTOF	splash10-01ox-1090000000-975dfb36e43267beef53	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ondansetron 40V, Negative-QTOF	splash10-01vo-0290000000-9ef1b8637e2cdb4d9e6d	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CD₃OD, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00904

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023602

KNApSAcK ID

Not Available

Chemspider ID

4434

KEGG Compound ID

C07325

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ondansetron

METLIN ID

1646

PubChem Compound

4595

PDB ID

Not Available

ChEBI ID

103183

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Mackinnon J W; Collin D T The chemistry of ondansetron. European journal of cancer & clinical oncology (1989), 25 Suppl 1 S61.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Tramer MR, Reynolds DJ, Moore RA, McQuay HJ: Efficacy, dose-response, and safety of ondansetron in prevention of postoperative nausea and vomiting: a quantitative systematic review of randomized placebo-controlled trials. Anesthesiology. 1997 Dec;87(6):1277-89. [PubMed:9416710 ]
Graves T: Ondansetron: a new entity in emesis control. DICP. 1990 Nov;24(11 Suppl):S51-4. [PubMed:2148659 ]

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. Cytochrome P450 2D6

General function:: Involved in monooxygenase activity
Specific function:: Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic antidepressants.
Gene Name:: CYP2D6
Uniprot ID:: P10635
Molecular weight:: 55768.94

Enzyme Details

3. Cytochrome P450 1A2

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 oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Most active in catalyzing 2-hydroxylation. Caffeine is metabolized primarily by cytochrome CYP1A2 in the liver through an initial N3-demethylation. Also acts in the metabolism of aflatoxin B1 and acetaminophen. Participates in the bioactivation of carcinogenic aromatic and heterocyclic amines. Catalizes the N-hydroxylation of heterocyclic amines and the O-deethylation of phenacetin.
Gene Name:: CYP1A2
Uniprot ID:: P05177
Molecular weight:: 58406.915

Enzyme Details

4. 5-hydroxytryptamine receptor 6

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This is one of the several different receptors for 5- hydroxytryptamine (serotonin), a biogenic hormone that functions as a neurotransmitter, a hormone, and a mitogen. The activity of this receptor is mediated by G proteins that stimulate adenylate cyclase. It has a high affinity for tricyclic psychotropic drugs
Gene Name:: HTR6
Uniprot ID:: P50406
Molecular weight:: 46953.6

Enzyme Details

5. 5-hydroxytryptamine receptor 3A

General function:: Involved in extracellular ligand-gated ion channel activity
Specific function:: This is one of the several different receptors for 5- hydroxytryptamine (serotonin), a biogenic hormone that functions as a neurotransmitter, a hormone, and a mitogen. This receptor is a ligand-gated ion channel, which when activated causes fast, depolarizing responses in neurons. It is a cation-specific, but otherwise relatively nonselective, ion channel
Gene Name:: HTR3A
Uniprot ID:: P46098
Molecular weight:: 55279.8

Enzyme Details

6. Copper chaperone for superoxide dismutase

General function:: Involved in metal ion binding
Specific function:: Delivers copper to copper zinc superoxide dismutase (SOD1)
Gene Name:: CCS
Uniprot ID:: O14618
Molecular weight:: 29040.4

Transporters

Enzyme Details

1. Copper-transporting ATPase 1

General function:: Involved in ATP binding
Specific function:: May supply copper to copper-requiring proteins within the secretory pathway, when localized in the trans-Golgi network. Under conditions of elevated extracellular copper, it relocalized to the plasma membrane where it functions in the efflux of copper from cells.
Gene Name:: ATP7A
Uniprot ID:: Q04656
Molecular weight:: 163372.275

Showing metabocard for Ondansetron (HMDB0005035)

MOL for HMDB0005035 (Ondansetron)

3D MOL for HMDB0005035 (Ondansetron)

3D SDF for HMDB0005035 (Ondansetron)

3D-SDF for HMDB0005035 (Ondansetron)

PDB for HMDB0005035 (Ondansetron)

3D PDB for HMDB0005035 (Ondansetron)

SMILES for HMDB0005035 (Ondansetron)

INCHI for HMDB0005035 (Ondansetron)

Structure for HMDB0005035 (Ondansetron)

3D Structure for HMDB0005035 (Ondansetron)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Transporters