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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:34:14 UTC

Update Date

2021-09-26 23:07:08 UTC

HMDB ID

HMDB0253722

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Itopride

Description

Itopride belongs to the class of organic compounds known as n-benzylbenzamides. N-benzylbenzamides are compounds containing a benzamide moiety that is N-linked to a benzyl group. Itopride is a very strong basic compound (based on its pKa). Higher acetylcholine increases GI peristalsis, increases the lower esophageal sphincter pressure, stimulates gastric motility, accelerates gastric emptying, and improves gastro-duodenal coordination. However, the dosage and details of administration may vary depending on the patient's age, symptoms, and other factors. Raising of prolactin levels is more common with high dose regimes of itopride. This compound has been identified in human blood as reported by (PMID: 31557052 ). Itopride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Itopride is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv0541 02231218012D          

 26 27  0  0  0  0            999 V2000
    7.3659    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    4.1251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3 23  1  0  0  0  0
  3 26  1  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END

HMDB0253722
     RDKit          3D
Itopride
 52 53  0  0  0  0  0  0  0  0999 V2000
   -8.1460   -2.5164   -0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8095   -1.1484   -0.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5360   -0.7404   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5044   -1.5996    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2539   -1.1017    0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9992    0.2487    0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7057    0.8184    1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793    1.4664    2.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087    0.6532    0.1442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526    1.2510    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267    0.4854    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382   -0.8879   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615   -1.5604   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349   -0.8419   -0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2371   -1.5669   -1.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4768   -0.9748   -1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0149   -0.4803   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    0.1473   -0.3149 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3706   -0.7319   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6134    1.0807    0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260    0.5272   -0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9913    1.1824   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0372    1.1193    0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2669    0.6176    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2884    1.5042   -0.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0816    2.9008   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8793   -3.0639    0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5020   -2.9637   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2223   -2.6608   -0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6813   -2.6596    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4295   -1.7896    0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034    0.1087   -0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2980    1.3449    1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742    2.2766    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747   -1.4390    0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582   -2.6555   -0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030   -0.0658   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2191   -1.6628   -1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2757    0.0993    0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1620   -1.4168    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0003   -0.9305    0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0461   -0.2020   -1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0220   -1.6649   -1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5376    1.5988    0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8093    1.8176    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7348    0.5877    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0190    1.0989   -0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165    2.2706   -0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7992    2.1891    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0726    3.2948    0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0981    3.1880   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8744    3.4475   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  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  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 14 21  1  0
 21 22  2  0
  6 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24  3  1  0
 22 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
M  END


  Mrv0541 02231218012D          

 26 27  0  0  0  0            999 V2000
    7.3659    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    4.1251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3 23  1  0  0  0  0
  3 26  1  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253722

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C(C=C1)C(=O)NCC1=CC=C(OCCN(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N2O4/c1-22(2)11-12-26-17-8-5-15(6-9-17)14-21-20(23)16-7-10-18(24-3)19(13-16)25-4/h5-10,13H,11-12,14H2,1-4H3,(H,21,23)

> <INCHI_KEY>
QQQIECGTIMUVDS-UHFFFAOYSA-N

> <FORMULA>
C20H26N2O4

> <MOLECULAR_WEIGHT>
358.4314

> <EXACT_MASS>
358.18925733

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.408699653475395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-({4-[2-(dimethylamino)ethoxy]phenyl}methyl)-3,4-dimethoxybenzamide

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.3176660186666673

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.71244888384878

> <JCHEM_PKA_STRONGEST_BASIC>
8.771536344476285

> <JCHEM_POLAR_SURFACE_AREA>
60.03000000000001

> <JCHEM_REFRACTIVITY>
102.05440000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
itopride

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253722
     RDKit          3D
Itopride
 52 53  0  0  0  0  0  0  0  0999 V2000
   -8.1460   -2.5164   -0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8095   -1.1484   -0.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5360   -0.7404   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5044   -1.5996    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2539   -1.1017    0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9992    0.2487    0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7057    0.8184    1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793    1.4664    2.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087    0.6532    0.1442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526    1.2510    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267    0.4854    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382   -0.8879   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615   -1.5604   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349   -0.8419   -0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2371   -1.5669   -1.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4768   -0.9748   -1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0149   -0.4803   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    0.1473   -0.3149 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3706   -0.7319   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6134    1.0807    0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260    0.5272   -0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9913    1.1824   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0372    1.1193    0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2669    0.6176    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2884    1.5042   -0.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0816    2.9008   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8793   -3.0639    0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5020   -2.9637   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2223   -2.6608   -0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6813   -2.6596    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4295   -1.7896    0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034    0.1087   -0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2980    1.3449    1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742    2.2766    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747   -1.4390    0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582   -2.6555   -0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030   -0.0658   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2191   -1.6628   -1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2757    0.0993    0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1620   -1.4168    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0003   -0.9305    0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0461   -0.2020   -1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0220   -1.6649   -1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5376    1.5988    0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8093    1.8176    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7348    0.5877    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0190    1.0989   -0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165    2.2706   -0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7992    2.1891    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0726    3.2948    0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0981    3.1880   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8744    3.4475   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  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  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 14 21  1  0
 21 22  2  0
  6 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24  3  1  0
 22 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      13.750   3.850   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       4.414  -6.160   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       7.081  -7.700   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.748  -0.770   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      15.083   7.700   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       8.415  -0.770   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      15.083   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.748   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.750   5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.415   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.416   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.748   3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.082   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.082   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.416   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.081  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.081  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.750   8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.417   8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.748  -3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.415  -3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.748  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.081  -6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.415  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.080  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.415  -8.470   0.000  0.00  0.00           C+0
CONECT    1    9   11                                                       
CONECT    2   22   25                                                       
CONECT    3   23   26                                                       
CONECT    4   17                                                            
CONECT    5    7   18   19                                                  
CONECT    6   10   17                                                       
CONECT    7    5    9                                                       
CONECT    8   10   12   13                                                  
CONECT    9    1    7                                                       
CONECT   10    6    8                                                       
CONECT   11    1   14   15                                                  
CONECT   12    8   14                                                       
CONECT   13    8   15                                                       
CONECT   14   11   12                                                       
CONECT   15   11   13                                                       
CONECT   16   17   20   21                                                  
CONECT   17    4    6   16                                                  
CONECT   18    5                                                            
CONECT   19    5                                                            
CONECT   20   16   22                                                       
CONECT   21   16   24                                                       
CONECT   22    2   20   23                                                  
CONECT   23    3   22   24                                                  
CONECT   24   21   23                                                       
CONECT   25    2                                                            
CONECT   26    3                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0253722
HETATM    1  C1  UNL     1      -8.146  -2.516  -0.406  1.00  0.00           C  
HETATM    2  O1  UNL     1      -7.810  -1.148  -0.349  1.00  0.00           O  
HETATM    3  C2  UNL     1      -6.536  -0.740  -0.006  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.504  -1.600   0.312  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.254  -1.102   0.649  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.999   0.249   0.678  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.706   0.818   1.019  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.579   1.466   2.097  1.00  0.00           O  
HETATM    9  N1  UNL     1      -1.609   0.653   0.144  1.00  0.00           N  
HETATM   10  C7  UNL     1      -0.353   1.251   0.494  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.827   0.485   0.037  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.838  -0.888  -0.115  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.961  -1.560  -0.528  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.135  -0.842  -0.805  1.00  0.00           C  
HETATM   15  O3  UNL     1       4.237  -1.567  -1.213  1.00  0.00           O  
HETATM   16  C12 UNL     1       5.477  -0.975  -1.443  1.00  0.00           C  
HETATM   17  C13 UNL     1       6.015  -0.480  -0.125  1.00  0.00           C  
HETATM   18  N2  UNL     1       7.283   0.147  -0.315  1.00  0.00           N  
HETATM   19  C14 UNL     1       8.371  -0.732  -0.639  1.00  0.00           C  
HETATM   20  C15 UNL     1       7.613   1.081   0.754  1.00  0.00           C  
HETATM   21  C16 UNL     1       3.126   0.527  -0.660  1.00  0.00           C  
HETATM   22  C17 UNL     1       1.991   1.182  -0.244  1.00  0.00           C  
HETATM   23  C18 UNL     1      -5.037   1.119   0.357  1.00  0.00           C  
HETATM   24  C19 UNL     1      -6.267   0.618   0.026  1.00  0.00           C  
HETATM   25  O4  UNL     1      -7.288   1.504  -0.292  1.00  0.00           O  
HETATM   26  C20 UNL     1      -7.082   2.901  -0.283  1.00  0.00           C  
HETATM   27  H1  UNL     1      -7.879  -3.064   0.518  1.00  0.00           H  
HETATM   28  H2  UNL     1      -7.502  -2.964  -1.220  1.00  0.00           H  
HETATM   29  H3  UNL     1      -9.222  -2.661  -0.666  1.00  0.00           H  
HETATM   30  H4  UNL     1      -5.681  -2.660   0.297  1.00  0.00           H  
HETATM   31  H5  UNL     1      -3.429  -1.790   0.896  1.00  0.00           H  
HETATM   32  H6  UNL     1      -1.703   0.109  -0.728  1.00  0.00           H  
HETATM   33  H7  UNL     1      -0.298   1.345   1.635  1.00  0.00           H  
HETATM   34  H8  UNL     1      -0.274   2.277   0.086  1.00  0.00           H  
HETATM   35  H9  UNL     1      -0.075  -1.439   0.100  1.00  0.00           H  
HETATM   36  H10 UNL     1       1.958  -2.656  -0.639  1.00  0.00           H  
HETATM   37  H11 UNL     1       5.403  -0.066  -2.110  1.00  0.00           H  
HETATM   38  H12 UNL     1       6.219  -1.663  -1.890  1.00  0.00           H  
HETATM   39  H13 UNL     1       5.276   0.099   0.427  1.00  0.00           H  
HETATM   40  H14 UNL     1       6.162  -1.417   0.566  1.00  0.00           H  
HETATM   41  H15 UNL     1       9.000  -0.931   0.283  1.00  0.00           H  
HETATM   42  H16 UNL     1       9.046  -0.202  -1.341  1.00  0.00           H  
HETATM   43  H17 UNL     1       8.022  -1.665  -1.089  1.00  0.00           H  
HETATM   44  H18 UNL     1       8.538   1.599   0.433  1.00  0.00           H  
HETATM   45  H19 UNL     1       6.809   1.818   0.787  1.00  0.00           H  
HETATM   46  H20 UNL     1       7.735   0.588   1.719  1.00  0.00           H  
HETATM   47  H21 UNL     1       4.019   1.099  -0.925  1.00  0.00           H  
HETATM   48  H22 UNL     1       2.017   2.271  -0.141  1.00  0.00           H  
HETATM   49  H23 UNL     1      -4.799   2.189   0.393  1.00  0.00           H  
HETATM   50  H24 UNL     1      -7.073   3.295   0.746  1.00  0.00           H  
HETATM   51  H25 UNL     1      -6.098   3.188  -0.759  1.00  0.00           H  
HETATM   52  H26 UNL     1      -7.874   3.448  -0.869  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5   30
CONECT    5    6    6   31
CONECT    6    7   23
CONECT    7    8    8    9
CONECT    9   10   32
CONECT   10   11   33   34
CONECT   11   12   12   22
CONECT   12   13   35
CONECT   13   14   14   36
CONECT   14   15   21
CONECT   15   16
CONECT   16   17   37   38
CONECT   17   18   39   40
CONECT   18   19   20
CONECT   19   41   42   43
CONECT   20   44   45   46
CONECT   21   22   22   47
CONECT   22   48
CONECT   23   24   24   49
CONECT   24   25
CONECT   25   26
CONECT   26   50   51   52
END

HMDB0253722
     RDKit          3D
Itopride
 52 53  0  0  0  0  0  0  0  0999 V2000
   -8.1460   -2.5164   -0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8095   -1.1484   -0.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5360   -0.7404   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5044   -1.5996    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2539   -1.1017    0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9992    0.2487    0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7057    0.8184    1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793    1.4664    2.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087    0.6532    0.1442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526    1.2510    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267    0.4854    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382   -0.8879   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615   -1.5604   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349   -0.8419   -0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2371   -1.5669   -1.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4768   -0.9748   -1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0149   -0.4803   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    0.1473   -0.3149 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3706   -0.7319   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6134    1.0807    0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260    0.5272   -0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9913    1.1824   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0372    1.1193    0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2669    0.6176    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2884    1.5042   -0.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0816    2.9008   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8793   -3.0639    0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5020   -2.9637   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2223   -2.6608   -0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6813   -2.6596    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4295   -1.7896    0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034    0.1087   -0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2980    1.3449    1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742    2.2766    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747   -1.4390    0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582   -2.6555   -0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030   -0.0658   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2191   -1.6628   -1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2757    0.0993    0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1620   -1.4168    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0003   -0.9305    0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0461   -0.2020   -1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0220   -1.6649   -1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5376    1.5988    0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8093    1.8176    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7348    0.5877    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0190    1.0989   -0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165    2.2706   -0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7992    2.1891    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0726    3.2948    0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0981    3.1880   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8744    3.4475   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  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  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 14 21  1  0
 21 22  2  0
  6 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24  3  1  0
 22 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(P-(2-(dimethylamino)Ethoxy)benzyl)veratramide hydrochloride	MeSH
N-({4-[2-(dimethylamino)ethoxy]phenyl}methyl)-3,4-dimethoxybenzene-1-carboximidate	Generator

Chemical Formula

C₂₀H₂₆N₂O₄

Average Molecular Weight

358.4314

Monoisotopic Molecular Weight

358.18925733

IUPAC Name

N-({4-[2-(dimethylamino)ethoxy]phenyl}methyl)-3,4-dimethoxybenzamide

Traditional Name

itopride

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C(C=C1)C(=O)NCC1=CC=C(OCCN(C)C)C=C1

InChI Identifier

InChI=1S/C20H26N2O4/c1-22(2)11-12-26-17-8-5-15(6-9-17)14-21-20(23)16-7-10-18(24-3)19(13-16)25-4/h5-10,13H,11-12,14H2,1-4H3,(H,21,23)

InChI Key

QQQIECGTIMUVDS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-benzylbenzamides. N-benzylbenzamides are compounds containing a benzamide moiety that is N-linked to a benzyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

N-benzylbenzamides

Alternative Parents

Substituents

N-benzylbenzamide
O-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Benzoyl
Phenol ether
Methoxybenzene
Alkyl aryl ether
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Ether
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Amine
Organopnictogen compound
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0253722)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.41	ALOGPS
logP	2.32	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	14.71	ChemAxon
pKa (Strongest Basic)	8.77	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	60.03 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	102.05 m³·mol⁻¹	ChemAxon
Polarizability	40.41 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	187.655	30932474
DeepCCS	[M-H]-	185.297	30932474
DeepCCS	[M-2H]-	219.381	30932474
DeepCCS	[M+Na]+	194.608	30932474
AllCCS	[M+H]+	188.7	32859911
AllCCS	[M+H-H2O]+	186.0	32859911
AllCCS	[M+NH4]+	191.3	32859911
AllCCS	[M+Na]+	192.0	32859911
AllCCS	[M-H]-	191.1	32859911
AllCCS	[M+Na-2H]-	191.5	32859911
AllCCS	[M+HCOO]-	192.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.2629 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.06 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1168.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	201.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	153.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	182.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	69.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	274.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	346.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	807.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	757.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	271.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1011.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	211.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	281.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	474.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	406.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	27.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Itopride	COC1=C(OC)C=C(C=C1)C(=O)NCC1=CC=C(OCCN(C)C)C=C1	3796.7	Standard polar	33892256
Itopride	COC1=C(OC)C=C(C=C1)C(=O)NCC1=CC=C(OCCN(C)C)C=C1	3147.1	Standard non polar	33892256
Itopride	COC1=C(OC)C=C(C=C1)C(=O)NCC1=CC=C(OCCN(C)C)C=C1	3225.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Itopride,1TMS,isomer #1	COC1=CC=C(C(=O)N(CC2=CC=C(OCCN(C)C)C=C2)[Si](C)(C)C)C=C1OC	2986.9	Semi standard non polar	33892256
Itopride,1TMS,isomer #1	COC1=CC=C(C(=O)N(CC2=CC=C(OCCN(C)C)C=C2)[Si](C)(C)C)C=C1OC	3000.8	Standard non polar	33892256
Itopride,1TMS,isomer #1	COC1=CC=C(C(=O)N(CC2=CC=C(OCCN(C)C)C=C2)[Si](C)(C)C)C=C1OC	3711.6	Standard polar	33892256
Itopride,1TBDMS,isomer #1	COC1=CC=C(C(=O)N(CC2=CC=C(OCCN(C)C)C=C2)[Si](C)(C)C(C)(C)C)C=C1OC	3252.5	Semi standard non polar	33892256
Itopride,1TBDMS,isomer #1	COC1=CC=C(C(=O)N(CC2=CC=C(OCCN(C)C)C=C2)[Si](C)(C)C(C)(C)C)C=C1OC	3167.9	Standard non polar	33892256
Itopride,1TBDMS,isomer #1	COC1=CC=C(C(=O)N(CC2=CC=C(OCCN(C)C)C=C2)[Si](C)(C)C(C)(C)C)C=C1OC	3773.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Itopride GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9511000000-f705b5b9c499d258c55d	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Itopride 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 - Itopride , positive-QTOF	splash10-0a4i-0209000000-837236e5a2af3eba7742	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Itopride 35V, Positive-QTOF	splash10-00xr-9703000000-fb219912ebcfb713523c	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Itopride 10V, Positive-QTOF	splash10-0a4i-1619000000-4dbf5fa72d5d12319f91	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Itopride 20V, Positive-QTOF	splash10-00fr-7911000000-81eec0453b3e15c88b99	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Itopride 40V, Positive-QTOF	splash10-00fr-9600000000-7c0f5d073184db0c955c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Itopride 10V, Negative-QTOF	splash10-0a4i-1229000000-55d9c89abafd2b7da82d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Itopride 20V, Negative-QTOF	splash10-0ac9-1596000000-18f6c4e8f40db2527f08	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Itopride 40V, Negative-QTOF	splash10-00di-2950000000-bb904e6ca96de0732c5d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Itopride 10V, Positive-QTOF	splash10-0ab9-2239000000-4a48a397f5de5aa684ee	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Itopride 20V, Positive-QTOF	splash10-05i0-7739000000-522272b154adade8fd57	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Itopride 40V, Positive-QTOF	splash10-00di-9300000000-0bb8df42ab70545ebd0a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Itopride 10V, Negative-QTOF	splash10-0a4r-0296000000-77d88b9a61335f04196c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Itopride 20V, Negative-QTOF	splash10-00dr-2492000000-2df626d48ab323a8b09d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Itopride 40V, Negative-QTOF	splash10-00du-1590000000-453ba2ac9904edba34f5	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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 but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB04924

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Itopride

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Itopride (HMDB0253722)

MOL for HMDB0253722 (Itopride)

3D MOL for HMDB0253722 (Itopride)

3D SDF for HMDB0253722 (Itopride)

3D-SDF for HMDB0253722 (Itopride)

PDB for HMDB0253722 (Itopride)

3D PDB for HMDB0253722 (Itopride)

SMILES for HMDB0253722 (Itopride)

INCHI for HMDB0253722 (Itopride)

Structure for HMDB0253722 (Itopride)

3D Structure for HMDB0253722 (Itopride)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra