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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:19:09 UTC

Update Date

2021-09-26 23:01:43 UTC

HMDB ID

HMDB0250315

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Clebopride

Description

Clebopride, also known as cleboril or clebopride malATE, belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom. Based on a literature review a significant number of articles have been published on Clebopride. This compound has been identified in human blood as reported by (PMID: 31557052 ). Clebopride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Clebopride 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

  Mrv1652306231722432D          

 26 28  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
  6 25  1  0  0  0  0
  5 26  1  0  0  0  0
M  END

HMDB0250315
     RDKit          3D
Clebopride
 50 52  0  0  0  0  0  0  0  0999 V2000
    4.2515   -2.6838   -1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254   -1.5414   -0.7174 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1797   -0.3607   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5875   -0.3413   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2956    0.7961   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7132    0.7801   -0.2378 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5845    1.9257    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4848    3.3829    0.5108 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2139    1.9037    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484    0.7537   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    0.8291   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4940    1.9573    0.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042   -0.2019   -0.2683 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338    0.0129   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7901    0.3095    1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2620    0.6489    1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7340    1.3106    0.1292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177    0.5332   -0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7231    0.0396   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8470   -1.2187    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0069   -1.6175    1.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0696   -0.7555    1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9621    0.5187    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7945    0.8927    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647    2.0313   -0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7367    1.0412   -1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606   -2.4730   -1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9033   -3.0006   -0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701   -3.5266   -1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1155   -1.2612   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2505    1.6447   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3000   -0.0536   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6576    2.7970    0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582   -1.1518   -0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8287   -0.9683   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -0.5305    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2324    1.1827    1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3983    1.3590    2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990   -0.2563    1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8736    1.2386   -1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9643   -0.2846   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0235   -1.9188    0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1117   -2.6061    1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9944   -1.0211    1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7685    1.2332    0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7467    1.9093   -0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518    2.6518    0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073    2.7154   -1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600    0.5555   -2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1440    1.6038   -1.5382 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  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  1  0
 10  3  1  0
 26 14  1  0
 24 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
  9 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 18 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
 26 50  1  0
M  END

  Mrv1652306231722432D          

 26 28  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
  6 25  1  0  0  0  0
  5 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250315

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(N)=C(Cl)C=C1C(=O)NC1CCN(CC2=CC=CC=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24ClN3O2/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25)

> <INCHI_KEY>
BVPWJMCABCPUQY-UHFFFAOYSA-N

> <FORMULA>
C20H24ClN3O2

> <MOLECULAR_WEIGHT>
373.88

> <EXACT_MASS>
373.1557047

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.80587846699913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.416288877

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.77255845219639

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.611599398661124

> <JCHEM_PKA_STRONGEST_BASIC>
8.521837215692495

> <JCHEM_POLAR_SURFACE_AREA>
67.59

> <JCHEM_REFRACTIVITY>
106.0652

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clebopride

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250315
     RDKit          3D
Clebopride
 50 52  0  0  0  0  0  0  0  0999 V2000
    4.2515   -2.6838   -1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254   -1.5414   -0.7174 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1797   -0.3607   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5875   -0.3413   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2956    0.7961   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7132    0.7801   -0.2378 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5845    1.9257    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4848    3.3829    0.5108 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2139    1.9037    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484    0.7537   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    0.8291   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4940    1.9573    0.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042   -0.2019   -0.2683 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338    0.0129   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7901    0.3095    1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2620    0.6489    1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7340    1.3106    0.1292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177    0.5332   -0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7231    0.0396   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8470   -1.2187    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0069   -1.6175    1.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0696   -0.7555    1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9621    0.5187    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7945    0.8927    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647    2.0313   -0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7367    1.0412   -1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606   -2.4730   -1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9033   -3.0006   -0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701   -3.5266   -1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1155   -1.2612   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2505    1.6447   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3000   -0.0536   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6576    2.7970    0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582   -1.1518   -0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8287   -0.9683   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -0.5305    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2324    1.1827    1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3983    1.3590    2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990   -0.2563    1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8736    1.2386   -1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9643   -0.2846   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0235   -1.9188    0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1117   -2.6061    1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9944   -1.0211    1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7685    1.2332    0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7467    1.9093   -0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518    2.6518    0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073    2.7154   -1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600    0.5555   -2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1440    1.6038   -1.5382 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  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  1  0
 10  3  1  0
 26 14  1  0
 24 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
  9 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 18 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
 26 50  1  0
M  END

HEADER    PROTEIN                                 23-JUN-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JUN-17         0                                  
HETATM    1  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       6.668  -5.390   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   25 Cl   UNK     0      10.669  -9.240   0.000  0.00  0.00          Cl+0
HETATM   26  N   UNK     0      13.337  -7.700   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   26                                                  
CONECT    6    5    7   25                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25    6                                                            
CONECT   26    5                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0250315
HETATM    1  C1  UNL     1       4.252  -2.684  -1.053  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.525  -1.541  -0.717  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.180  -0.361  -0.421  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.588  -0.341  -0.466  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.296   0.796  -0.183  1.00  0.00           C  
HETATM    6  N1  UNL     1       7.713   0.780  -0.238  1.00  0.00           N  
HETATM    7  C5  UNL     1       5.584   1.926   0.148  1.00  0.00           C  
HETATM    8 CL1  UNL     1       6.485   3.383   0.511  1.00  0.00          CL  
HETATM    9  C6  UNL     1       4.214   1.904   0.191  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.448   0.754  -0.093  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.009   0.829  -0.021  1.00  0.00           C  
HETATM   12  O2  UNL     1       1.494   1.957   0.302  1.00  0.00           O  
HETATM   13  N2  UNL     1       1.104  -0.202  -0.268  1.00  0.00           N  
HETATM   14  C9  UNL     1      -0.334   0.013  -0.160  1.00  0.00           C  
HETATM   15  C10 UNL     1      -0.790   0.310   1.238  1.00  0.00           C  
HETATM   16  C11 UNL     1      -2.262   0.649   1.297  1.00  0.00           C  
HETATM   17  N3  UNL     1      -2.734   1.311   0.129  1.00  0.00           N  
HETATM   18  C12 UNL     1      -3.518   0.533  -0.772  1.00  0.00           C  
HETATM   19  C13 UNL     1      -4.723   0.040  -0.071  1.00  0.00           C  
HETATM   20  C14 UNL     1      -4.847  -1.219   0.463  1.00  0.00           C  
HETATM   21  C15 UNL     1      -6.007  -1.617   1.112  1.00  0.00           C  
HETATM   22  C16 UNL     1      -7.070  -0.756   1.237  1.00  0.00           C  
HETATM   23  C17 UNL     1      -6.962   0.519   0.704  1.00  0.00           C  
HETATM   24  C18 UNL     1      -5.795   0.893   0.061  1.00  0.00           C  
HETATM   25  C19 UNL     1      -1.665   2.031  -0.501  1.00  0.00           C  
HETATM   26  C20 UNL     1      -0.737   1.041  -1.164  1.00  0.00           C  
HETATM   27  H1  UNL     1       4.961  -2.473  -1.900  1.00  0.00           H  
HETATM   28  H2  UNL     1       4.903  -3.001  -0.207  1.00  0.00           H  
HETATM   29  H3  UNL     1       3.570  -3.527  -1.306  1.00  0.00           H  
HETATM   30  H4  UNL     1       6.115  -1.261  -0.734  1.00  0.00           H  
HETATM   31  H5  UNL     1       8.250   1.645  -0.510  1.00  0.00           H  
HETATM   32  H6  UNL     1       8.300  -0.054  -0.021  1.00  0.00           H  
HETATM   33  H7  UNL     1       3.658   2.797   0.453  1.00  0.00           H  
HETATM   34  H8  UNL     1       1.458  -1.152  -0.537  1.00  0.00           H  
HETATM   35  H9  UNL     1      -0.829  -0.968  -0.434  1.00  0.00           H  
HETATM   36  H10 UNL     1      -0.550  -0.530   1.926  1.00  0.00           H  
HETATM   37  H11 UNL     1      -0.232   1.183   1.627  1.00  0.00           H  
HETATM   38  H12 UNL     1      -2.398   1.359   2.160  1.00  0.00           H  
HETATM   39  H13 UNL     1      -2.799  -0.256   1.575  1.00  0.00           H  
HETATM   40  H14 UNL     1      -3.874   1.239  -1.577  1.00  0.00           H  
HETATM   41  H15 UNL     1      -2.964  -0.285  -1.282  1.00  0.00           H  
HETATM   42  H16 UNL     1      -4.023  -1.919   0.375  1.00  0.00           H  
HETATM   43  H17 UNL     1      -6.112  -2.606   1.535  1.00  0.00           H  
HETATM   44  H18 UNL     1      -7.994  -1.021   1.735  1.00  0.00           H  
HETATM   45  H19 UNL     1      -7.768   1.233   0.776  1.00  0.00           H  
HETATM   46  H20 UNL     1      -5.747   1.909  -0.348  1.00  0.00           H  
HETATM   47  H21 UNL     1      -1.152   2.652   0.239  1.00  0.00           H  
HETATM   48  H22 UNL     1      -2.107   2.715  -1.257  1.00  0.00           H  
HETATM   49  H23 UNL     1      -1.260   0.556  -2.017  1.00  0.00           H  
HETATM   50  H24 UNL     1       0.144   1.604  -1.538  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   10
CONECT    4    5   30
CONECT    5    6    7    7
CONECT    6   31   32
CONECT    7    8    9
CONECT    9   10   10   33
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   34
CONECT   14   15   26   35
CONECT   15   16   36   37
CONECT   16   17   38   39
CONECT   17   18   25
CONECT   18   19   40   41
CONECT   19   20   20   24
CONECT   20   21   42
CONECT   21   22   22   43
CONECT   22   23   44
CONECT   23   24   24   45
CONECT   24   46
CONECT   25   26   47   48
CONECT   26   49   50
END

HMDB0250315
     RDKit          3D
Clebopride
 50 52  0  0  0  0  0  0  0  0999 V2000
    4.2515   -2.6838   -1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254   -1.5414   -0.7174 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1797   -0.3607   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5875   -0.3413   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2956    0.7961   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7132    0.7801   -0.2378 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5845    1.9257    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4848    3.3829    0.5108 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2139    1.9037    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484    0.7537   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    0.8291   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4940    1.9573    0.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042   -0.2019   -0.2683 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338    0.0129   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7901    0.3095    1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2620    0.6489    1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7340    1.3106    0.1292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177    0.5332   -0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7231    0.0396   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8470   -1.2187    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0069   -1.6175    1.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0696   -0.7555    1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9621    0.5187    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7945    0.8927    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647    2.0313   -0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7367    1.0412   -1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606   -2.4730   -1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9033   -3.0006   -0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701   -3.5266   -1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1155   -1.2612   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2505    1.6447   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3000   -0.0536   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6576    2.7970    0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582   -1.1518   -0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8287   -0.9683   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -0.5305    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2324    1.1827    1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3983    1.3590    2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990   -0.2563    1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8736    1.2386   -1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9643   -0.2846   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0235   -1.9188    0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1117   -2.6061    1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9944   -1.0211    1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7685    1.2332    0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7467    1.9093   -0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518    2.6518    0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073    2.7154   -1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600    0.5555   -2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1440    1.6038   -1.5382 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  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  1  0
 10  3  1  0
 26 14  1  0
 24 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
  9 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 18 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
 26 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cleboril	Kegg
CLEBOPRIDE malATE	HMDB
LAS 9273	HMDB
CLEBOPRIDE malic acid	HMDB
Clebopride mono-hydrochloride	HMDB
N-1-Benzyl-4 piperidil-3-methoxy-4-amino-5-chlorobenzamide	HMDB
Clebopride fumarate (1:1)	HMDB
Clebopride maleate	HMDB
Clebopride maleate (1:1)	HMDB

Chemical Formula

C₂₀H₂₄ClN₃O₂

Average Molecular Weight

373.88

Monoisotopic Molecular Weight

373.1557047

IUPAC Name

4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide

Traditional Name

clebopride

CAS Registry Number

Not Available

SMILES

COC1=CC(N)=C(Cl)C=C1C(=O)NC1CCN(CC2=CC=CC=C2)CC1

InChI Identifier

InChI=1S/C20H24ClN3O2/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25)

InChI Key

BVPWJMCABCPUQY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Benzylpiperidines

Direct Parent

N-benzylpiperidines

Alternative Parents

Substituents

N-benzylpiperidine
Methoxyaniline
Aminophenyl ether
Anisole
Benzylamine
Phenol ether
Phenylmethylamine
Aniline or substituted anilines
Phenoxy compound
Methoxybenzene
Aralkylamine
Alkyl aryl ether
Chlorobenzene
Halobenzene
Benzenoid
Monocyclic benzene moiety
Aryl halide
Aryl chloride
Tertiary aliphatic amine
Tertiary amine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Azacycle
Carboximidic acid
Carboximidic acid derivative
Ether
Organic oxygen compound
Organic nitrogen compound
Organohalogen compound
Organochloride
Amine
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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: HMDB0250315)

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	2.69	ALOGPS
logP	2.42	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	14.61	ChemAxon
pKa (Strongest Basic)	8.52	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	67.59 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	106.07 m³·mol⁻¹	ChemAxon
Polarizability	39.81 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	188.563	30932474
DeepCCS	[M-H]-	186.006	30932474
DeepCCS	[M-2H]-	220.497	30932474
DeepCCS	[M+Na]+	196.187	30932474
AllCCS	[M+H]+	188.6	32859911
AllCCS	[M+H-H2O]+	186.0	32859911
AllCCS	[M+NH4]+	191.1	32859911
AllCCS	[M+Na]+	191.8	32859911
AllCCS	[M-H]-	187.5	32859911
AllCCS	[M+Na-2H]-	187.7	32859911
AllCCS	[M+HCOO]-	188.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Clebopride	COC1=CC(N)=C(Cl)C=C1C(=O)NC1CCN(CC2=CC=CC=C2)CC1	4006.7	Standard polar	33892256
Clebopride	COC1=CC(N)=C(Cl)C=C1C(=O)NC1CCN(CC2=CC=CC=C2)CC1	3243.2	Standard non polar	33892256
Clebopride	COC1=CC(N)=C(Cl)C=C1C(=O)NC1CCN(CC2=CC=CC=C2)CC1	3490.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Clebopride,1TMS,isomer #1	COC1=CC(N[Si](C)(C)C)=C(Cl)C=C1C(=O)NC1CCN(CC2=CC=CC=C2)CC1	3334.1	Semi standard non polar	33892256
Clebopride,1TMS,isomer #1	COC1=CC(N[Si](C)(C)C)=C(Cl)C=C1C(=O)NC1CCN(CC2=CC=CC=C2)CC1	2070.9	Standard non polar	33892256
Clebopride,1TMS,isomer #1	COC1=CC(N[Si](C)(C)C)=C(Cl)C=C1C(=O)NC1CCN(CC2=CC=CC=C2)CC1	3999.8	Standard polar	33892256
Clebopride,1TMS,isomer #2	COC1=CC(N)=C(Cl)C=C1C(=O)N(C1CCN(CC2=CC=CC=C2)CC1)[Si](C)(C)C	3160.8	Semi standard non polar	33892256
Clebopride,1TMS,isomer #2	COC1=CC(N)=C(Cl)C=C1C(=O)N(C1CCN(CC2=CC=CC=C2)CC1)[Si](C)(C)C	2021.6	Standard non polar	33892256
Clebopride,1TMS,isomer #2	COC1=CC(N)=C(Cl)C=C1C(=O)N(C1CCN(CC2=CC=CC=C2)CC1)[Si](C)(C)C	4218.4	Standard polar	33892256
Clebopride,2TMS,isomer #1	COC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C1C(=O)NC1CCN(CC2=CC=CC=C2)CC1	3215.7	Semi standard non polar	33892256
Clebopride,2TMS,isomer #1	COC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C1C(=O)NC1CCN(CC2=CC=CC=C2)CC1	2244.1	Standard non polar	33892256
Clebopride,2TMS,isomer #1	COC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C1C(=O)NC1CCN(CC2=CC=CC=C2)CC1	3861.5	Standard polar	33892256
Clebopride,2TMS,isomer #2	COC1=CC(N[Si](C)(C)C)=C(Cl)C=C1C(=O)N(C1CCN(CC2=CC=CC=C2)CC1)[Si](C)(C)C	3223.2	Semi standard non polar	33892256
Clebopride,2TMS,isomer #2	COC1=CC(N[Si](C)(C)C)=C(Cl)C=C1C(=O)N(C1CCN(CC2=CC=CC=C2)CC1)[Si](C)(C)C	2062.7	Standard non polar	33892256
Clebopride,2TMS,isomer #2	COC1=CC(N[Si](C)(C)C)=C(Cl)C=C1C(=O)N(C1CCN(CC2=CC=CC=C2)CC1)[Si](C)(C)C	3882.1	Standard polar	33892256
Clebopride,3TMS,isomer #1	COC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C1C(=O)N(C1CCN(CC2=CC=CC=C2)CC1)[Si](C)(C)C	3140.4	Semi standard non polar	33892256
Clebopride,3TMS,isomer #1	COC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C1C(=O)N(C1CCN(CC2=CC=CC=C2)CC1)[Si](C)(C)C	2280.0	Standard non polar	33892256
Clebopride,3TMS,isomer #1	COC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C1C(=O)N(C1CCN(CC2=CC=CC=C2)CC1)[Si](C)(C)C	3697.0	Standard polar	33892256
Clebopride,1TBDMS,isomer #1	COC1=CC(N[Si](C)(C)C(C)(C)C)=C(Cl)C=C1C(=O)NC1CCN(CC2=CC=CC=C2)CC1	3515.1	Semi standard non polar	33892256
Clebopride,1TBDMS,isomer #1	COC1=CC(N[Si](C)(C)C(C)(C)C)=C(Cl)C=C1C(=O)NC1CCN(CC2=CC=CC=C2)CC1	2269.4	Standard non polar	33892256
Clebopride,1TBDMS,isomer #1	COC1=CC(N[Si](C)(C)C(C)(C)C)=C(Cl)C=C1C(=O)NC1CCN(CC2=CC=CC=C2)CC1	4090.8	Standard polar	33892256
Clebopride,1TBDMS,isomer #2	COC1=CC(N)=C(Cl)C=C1C(=O)N(C1CCN(CC2=CC=CC=C2)CC1)[Si](C)(C)C(C)(C)C	3353.9	Semi standard non polar	33892256
Clebopride,1TBDMS,isomer #2	COC1=CC(N)=C(Cl)C=C1C(=O)N(C1CCN(CC2=CC=CC=C2)CC1)[Si](C)(C)C(C)(C)C	2198.8	Standard non polar	33892256
Clebopride,1TBDMS,isomer #2	COC1=CC(N)=C(Cl)C=C1C(=O)N(C1CCN(CC2=CC=CC=C2)CC1)[Si](C)(C)C(C)(C)C	4263.5	Standard polar	33892256
Clebopride,2TBDMS,isomer #1	COC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=C1C(=O)NC1CCN(CC2=CC=CC=C2)CC1	3626.3	Semi standard non polar	33892256
Clebopride,2TBDMS,isomer #1	COC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=C1C(=O)NC1CCN(CC2=CC=CC=C2)CC1	2676.3	Standard non polar	33892256
Clebopride,2TBDMS,isomer #1	COC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=C1C(=O)NC1CCN(CC2=CC=CC=C2)CC1	3963.9	Standard polar	33892256
Clebopride,2TBDMS,isomer #2	COC1=CC(N[Si](C)(C)C(C)(C)C)=C(Cl)C=C1C(=O)N(C1CCN(CC2=CC=CC=C2)CC1)[Si](C)(C)C(C)(C)C	3603.7	Semi standard non polar	33892256
Clebopride,2TBDMS,isomer #2	COC1=CC(N[Si](C)(C)C(C)(C)C)=C(Cl)C=C1C(=O)N(C1CCN(CC2=CC=CC=C2)CC1)[Si](C)(C)C(C)(C)C	2524.5	Standard non polar	33892256
Clebopride,2TBDMS,isomer #2	COC1=CC(N[Si](C)(C)C(C)(C)C)=C(Cl)C=C1C(=O)N(C1CCN(CC2=CC=CC=C2)CC1)[Si](C)(C)C(C)(C)C	4012.9	Standard polar	33892256
Clebopride,3TBDMS,isomer #1	COC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=C1C(=O)N(C1CCN(CC2=CC=CC=C2)CC1)[Si](C)(C)C(C)(C)C	3694.7	Semi standard non polar	33892256
Clebopride,3TBDMS,isomer #1	COC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=C1C(=O)N(C1CCN(CC2=CC=CC=C2)CC1)[Si](C)(C)C(C)(C)C	2975.7	Standard non polar	33892256
Clebopride,3TBDMS,isomer #1	COC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=C1C(=O)N(C1CCN(CC2=CC=CC=C2)CC1)[Si](C)(C)C(C)(C)C	3852.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Clebopride GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9741000000-ef5fce10744ade1e093a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clebopride 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 - Clebopride 10V, Positive-QTOF	splash10-00dl-3309000000-a1a51e9c4a09d6db5d85	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clebopride 20V, Positive-QTOF	splash10-0006-9812000000-fd4961a2b80d337c8f78	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clebopride 40V, Positive-QTOF	splash10-0006-9100000000-e77f234761451d0c7f27	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clebopride 10V, Negative-QTOF	splash10-00di-0119000000-e57ac8d9598bcc8dc873	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clebopride 20V, Negative-QTOF	splash10-05fr-1549000000-46f88985ade25be1cd12	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clebopride 40V, Negative-QTOF	splash10-054n-6920000000-d9d32cd679178a5d0752	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clebopride 10V, Positive-QTOF	splash10-00di-0009000000-bebb020dfacd37095aa7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clebopride 20V, Positive-QTOF	splash10-0089-1908000000-7c91ae1864a4be36bb49	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clebopride 40V, Positive-QTOF	splash10-0006-9301000000-07ad9a8b55d060fc3317	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clebopride 10V, Negative-QTOF	splash10-00di-0109000000-2c22786e7b3e575b844e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clebopride 20V, Negative-QTOF	splash10-00di-2009000000-b517791206da69b78763	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clebopride 40V, Negative-QTOF	splash10-0fl3-5395000000-077ea36b3d74740c1f2a	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

DB13511

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2678

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Clebopride

METLIN ID

Not Available

PubChem Compound

2780

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 Clebopride (HMDB0250315)

MOL for HMDB0250315 (Clebopride)

3D MOL for HMDB0250315 (Clebopride)

3D SDF for HMDB0250315 (Clebopride)

3D-SDF for HMDB0250315 (Clebopride)

PDB for HMDB0250315 (Clebopride)

3D PDB for HMDB0250315 (Clebopride)

SMILES for HMDB0250315 (Clebopride)

INCHI for HMDB0250315 (Clebopride)

Structure for HMDB0250315 (Clebopride)

3D Structure for HMDB0250315 (Clebopride)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra