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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:30:05 UTC

Update Date

2021-09-26 23:12:52 UTC

HMDB ID

HMDB0256880

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Prucalopride

Description

Prucalopride belongs to the class of organic compounds known as aminobenzamides. These are organic compounds containing a benzamide moiety with an amine group attached to the benzene ring. Based on a literature review a significant number of articles have been published on Prucalopride. This compound has been identified in human blood as reported by (PMID: 31557052 ). Prucalopride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Prucalopride 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

HMDB0256880
     RDKit          3D
Prucalopride
 51 53  0  0  0  0  0  0  0  0999 V2000
    7.7333   -0.1742    1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5174   -0.4071    1.8086 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4509    0.1447    1.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2841   -0.3813   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892    0.3003   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654    0.1328   -0.2509 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936   -1.1529   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754   -0.9840    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.2076   -0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422    0.1819   -0.2878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007   -0.0697   -1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407   -0.2930   -2.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4384   -0.0822   -1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2414   -0.3552   -2.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6158   -0.3936   -2.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5848   -0.7420   -3.7122 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2467   -0.1549   -1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6600   -0.2018   -1.0407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5077    0.1169    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1261    0.1499   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6441    0.4449    1.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6490    0.4481    2.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9187    0.4121    1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073    1.4557    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3315    1.1204    0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8048   -0.5701    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9355    0.9221    1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5758   -0.6403    1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5992    1.2517    1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317   -0.0227    1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1625   -0.1327   -0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1845   -1.4717   -0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817    1.3780   -1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807   -0.0871   -1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562   -1.9466    0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023   -1.5049   -1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9124   -0.7022    1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800   -1.9036    0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392    0.1171   -1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5066    0.3576    0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7553   -0.5465   -3.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1837    0.6923   -0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1690   -1.0956   -1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4817   -0.4511    2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5164    1.3808    2.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3477    1.4410    1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6282   -0.3288    1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164    2.2949   -0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089    1.8169    1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761    0.7862    1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9068    2.0568    0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  9 24  1  0
 24 25  1  0
 25  6  1  0
 20 13  1  0
 23 19  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 14 41  1  0
 18 42  1  0
 18 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
M  END

  Mrv1572010211517332D          

 25 27  0  0  0  0            999 V2000
    0.7867   -1.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0741   -1.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0741   -2.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883   -2.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763   -2.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634   -3.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763   -3.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883   -3.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0741   -3.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0741   -4.7398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399   -3.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3519   -3.9199    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399   -2.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383   -1.0278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383   -0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383    1.4488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383    2.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508    2.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508    3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634    3.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634    4.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0754    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0754    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  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 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256880

> <DATABASE_NAME>
hmdb

> <SMILES>
COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H26ClN3O3/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14/h11-12H,2-10,20H2,1H3,(H,21,23)

> <INCHI_KEY>
ZPMNHBXQOOVQJL-UHFFFAOYSA-N

> <FORMULA>
C18H26ClN3O3

> <MOLECULAR_WEIGHT>
367.87

> <EXACT_MASS>
367.1662694

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.08362140286042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
0.7446884966666674

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.506718370136216

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.644509322618454

> <JCHEM_PKA_STRONGEST_BASIC>
8.979797321898948

> <JCHEM_POLAR_SURFACE_AREA>
76.82

> <JCHEM_REFRACTIVITY>
100.67109999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prucalopride

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256880
     RDKit          3D
Prucalopride
 51 53  0  0  0  0  0  0  0  0999 V2000
    7.7333   -0.1742    1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5174   -0.4071    1.8086 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4509    0.1447    1.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2841   -0.3813   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892    0.3003   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654    0.1328   -0.2509 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936   -1.1529   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754   -0.9840    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.2076   -0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422    0.1819   -0.2878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007   -0.0697   -1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407   -0.2930   -2.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4384   -0.0822   -1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2414   -0.3552   -2.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6158   -0.3936   -2.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5848   -0.7420   -3.7122 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2467   -0.1549   -1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6600   -0.2018   -1.0407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5077    0.1169    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1261    0.1499   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6441    0.4449    1.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6490    0.4481    2.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9187    0.4121    1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073    1.4557    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3315    1.1204    0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8048   -0.5701    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9355    0.9221    1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5758   -0.6403    1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5992    1.2517    1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317   -0.0227    1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1625   -0.1327   -0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1845   -1.4717   -0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817    1.3780   -1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807   -0.0871   -1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562   -1.9466    0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023   -1.5049   -1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9124   -0.7022    1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800   -1.9036    0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392    0.1171   -1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5066    0.3576    0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7553   -0.5465   -3.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1837    0.6923   -0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1690   -1.0956   -1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4817   -0.4511    2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5164    1.3808    2.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3477    1.4410    1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6282   -0.3288    1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164    2.2949   -0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089    1.8169    1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761    0.7862    1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9068    2.0568    0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  9 24  1  0
 24 25  1  0
 25  6  1  0
 20 13  1  0
 23 19  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 14 41  1  0
 18 42  1  0
 18 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
M  END

HEADER    PROTEIN                                 21-OCT-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-15         0                                  
HETATM    1  O   UNK     0       1.468  -1.919   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.138  -2.687   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.138  -4.222   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.471  -5.002   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.942  -4.525   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.852  -5.776   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.942  -7.027   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.471  -6.549   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.138  -7.312   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.138  -8.848   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -1.194  -6.547   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0      -2.523  -7.317   0.000  0.00  0.00          Cl+0
HETATM   13  C   UNK     0      -1.194  -5.002   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -1.191  -1.919   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -1.191  -0.383   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.524   0.381   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.524   1.925   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -1.191   2.704   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -1.191   4.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.521   5.008   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.521   6.544   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.852   7.312   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.852   8.848   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.141   1.925   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.141   0.381   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    4    7    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13    3   11                                                       
CONECT   14    2   15                                                       
CONECT   15   14   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   18   25                                                       
CONECT   25   15   24                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0256880
HETATM    1  C1  UNL     1       7.733  -0.174   1.212  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.517  -0.407   1.809  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.451   0.145   1.148  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.284  -0.381  -0.261  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.089   0.300  -0.893  1.00  0.00           C  
HETATM    6  N1  UNL     1       2.865   0.133  -0.251  1.00  0.00           N  
HETATM    7  C5  UNL     1       2.294  -1.153  -0.253  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.875  -0.984   0.331  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.302   0.208  -0.430  1.00  0.00           C  
HETATM   10  N2  UNL     1      -1.142   0.182  -0.288  1.00  0.00           N  
HETATM   11  C8  UNL     1      -2.001  -0.070  -1.377  1.00  0.00           C  
HETATM   12  O2  UNL     1      -1.541  -0.293  -2.542  1.00  0.00           O  
HETATM   13  C9  UNL     1      -3.438  -0.082  -1.217  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.241  -0.355  -2.333  1.00  0.00           C  
HETATM   15  C11 UNL     1      -5.616  -0.394  -2.279  1.00  0.00           C  
HETATM   16 CL1  UNL     1      -6.585  -0.742  -3.712  1.00  0.00          CL  
HETATM   17  C12 UNL     1      -6.247  -0.155  -1.082  1.00  0.00           C  
HETATM   18  N3  UNL     1      -7.660  -0.202  -1.041  1.00  0.00           N  
HETATM   19  C13 UNL     1      -5.508   0.117   0.036  1.00  0.00           C  
HETATM   20  C14 UNL     1      -4.126   0.150  -0.041  1.00  0.00           C  
HETATM   21  O3  UNL     1      -3.644   0.445   1.224  1.00  0.00           O  
HETATM   22  C15 UNL     1      -4.649   0.448   2.202  1.00  0.00           C  
HETATM   23  C16 UNL     1      -5.919   0.412   1.428  1.00  0.00           C  
HETATM   24  C17 UNL     1       0.907   1.456   0.143  1.00  0.00           C  
HETATM   25  C18 UNL     1       2.331   1.120   0.589  1.00  0.00           C  
HETATM   26  H1  UNL     1       7.805  -0.570   0.197  1.00  0.00           H  
HETATM   27  H2  UNL     1       7.936   0.922   1.271  1.00  0.00           H  
HETATM   28  H3  UNL     1       8.576  -0.640   1.792  1.00  0.00           H  
HETATM   29  H4  UNL     1       5.599   1.252   1.146  1.00  0.00           H  
HETATM   30  H5  UNL     1       4.532  -0.023   1.748  1.00  0.00           H  
HETATM   31  H6  UNL     1       6.163  -0.133  -0.888  1.00  0.00           H  
HETATM   32  H7  UNL     1       5.184  -1.472  -0.218  1.00  0.00           H  
HETATM   33  H8  UNL     1       4.382   1.378  -1.059  1.00  0.00           H  
HETATM   34  H9  UNL     1       3.981  -0.087  -1.953  1.00  0.00           H  
HETATM   35  H10 UNL     1       2.856  -1.947   0.281  1.00  0.00           H  
HETATM   36  H11 UNL     1       2.102  -1.505  -1.311  1.00  0.00           H  
HETATM   37  H12 UNL     1       0.912  -0.702   1.396  1.00  0.00           H  
HETATM   38  H13 UNL     1       0.280  -1.904   0.200  1.00  0.00           H  
HETATM   39  H14 UNL     1       0.539   0.117  -1.522  1.00  0.00           H  
HETATM   40  H15 UNL     1      -1.507   0.358   0.656  1.00  0.00           H  
HETATM   41  H16 UNL     1      -3.755  -0.546  -3.297  1.00  0.00           H  
HETATM   42  H17 UNL     1      -8.184   0.692  -0.954  1.00  0.00           H  
HETATM   43  H18 UNL     1      -8.169  -1.096  -1.095  1.00  0.00           H  
HETATM   44  H19 UNL     1      -4.482  -0.451   2.833  1.00  0.00           H  
HETATM   45  H20 UNL     1      -4.516   1.381   2.793  1.00  0.00           H  
HETATM   46  H21 UNL     1      -6.348   1.441   1.415  1.00  0.00           H  
HETATM   47  H22 UNL     1      -6.628  -0.329   1.838  1.00  0.00           H  
HETATM   48  H23 UNL     1       0.916   2.295  -0.589  1.00  0.00           H  
HETATM   49  H24 UNL     1       0.309   1.817   1.025  1.00  0.00           H  
HETATM   50  H25 UNL     1       2.276   0.786   1.661  1.00  0.00           H  
HETATM   51  H26 UNL     1       2.907   2.057   0.511  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7   25
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   24   39
CONECT   10   11   40
CONECT   11   12   12   13
CONECT   13   14   14   20
CONECT   14   15   41
CONECT   15   16   17   17
CONECT   17   18   19
CONECT   18   42   43
CONECT   19   20   20   23
CONECT   20   21
CONECT   21   22
CONECT   22   23   44   45
CONECT   23   46   47
CONECT   24   25   48   49
CONECT   25   50   51
END

HMDB0256880
     RDKit          3D
Prucalopride
 51 53  0  0  0  0  0  0  0  0999 V2000
    7.7333   -0.1742    1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5174   -0.4071    1.8086 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4509    0.1447    1.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2841   -0.3813   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892    0.3003   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654    0.1328   -0.2509 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936   -1.1529   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754   -0.9840    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.2076   -0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422    0.1819   -0.2878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007   -0.0697   -1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407   -0.2930   -2.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4384   -0.0822   -1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2414   -0.3552   -2.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6158   -0.3936   -2.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5848   -0.7420   -3.7122 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2467   -0.1549   -1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6600   -0.2018   -1.0407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5077    0.1169    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1261    0.1499   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6441    0.4449    1.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6490    0.4481    2.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9187    0.4121    1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073    1.4557    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3315    1.1204    0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8048   -0.5701    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9355    0.9221    1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5758   -0.6403    1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5992    1.2517    1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317   -0.0227    1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1625   -0.1327   -0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1845   -1.4717   -0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817    1.3780   -1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807   -0.0871   -1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562   -1.9466    0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023   -1.5049   -1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9124   -0.7022    1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800   -1.9036    0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392    0.1171   -1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5066    0.3576    0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7553   -0.5465   -3.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1837    0.6923   -0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1690   -1.0956   -1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4817   -0.4511    2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5164    1.3808    2.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3477    1.4410    1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6282   -0.3288    1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164    2.2949   -0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089    1.8169    1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761    0.7862    1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9068    2.0568    0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  9 24  1  0
 24 25  1  0
 25  6  1  0
 20 13  1  0
 23 19  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 14 41  1  0
 18 42  1  0
 18 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
R-093877Prucalopride	ChEMBL
Resotrans	MeSH
Resolor	MeSH
Resotran	MeSH
4-Amino-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboximidate	Generator
4-Amino-5-chloro-N-(1-(3-methoxypropyl)-4-piperidinyl)-2,3-dihydro-1-benzofuran-7-carboxamide	MeSH

Chemical Formula

C₁₈H₂₆ClN₃O₃

Average Molecular Weight

367.87

Monoisotopic Molecular Weight

367.1662694

IUPAC Name

4-amino-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide

Traditional Name

prucalopride

CAS Registry Number

Not Available

SMILES

COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1

InChI Identifier

InChI=1S/C18H26ClN3O3/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14/h11-12H,2-10,20H2,1H3,(H,21,23)

InChI Key

ZPMNHBXQOOVQJL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminobenzamides. These are organic compounds containing a benzamide moiety with an amine group attached to the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Aminobenzamides

Alternative Parents

Substituents

Aminobenzamide
Coumaran
Alkyl aryl ether
Aryl chloride
Aryl halide
Piperidine
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Tertiary aliphatic amine
Tertiary amine
Oxacycle
Carboxylic acid derivative
Dialkyl ether
Ether
Azacycle
Organoheterocyclic compound
Organohalogen compound
Organopnictogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organochloride
Organonitrogen compound
Organooxygen compound
Primary amine
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0256880)

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	2.09	ALOGPS
logP	0.74	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	14.64	ChemAxon
pKa (Strongest Basic)	8.98	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	76.82 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	100.67 m³·mol⁻¹	ChemAxon
Polarizability	39.08 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	194.293	30932474
DeepCCS	[M-H]-	191.935	30932474
DeepCCS	[M-2H]-	224.821	30932474
DeepCCS	[M+Na]+	200.386	30932474
AllCCS	[M+H]+	184.9	32859911
AllCCS	[M+H-H2O]+	182.3	32859911
AllCCS	[M+NH4]+	187.3	32859911
AllCCS	[M+Na]+	188.0	32859911
AllCCS	[M-H]-	184.9	32859911
AllCCS	[M+Na-2H]-	185.4	32859911
AllCCS	[M+HCOO]-	186.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Prucalopride	COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1	4113.7	Standard polar	33892256
Prucalopride	COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1	3161.5	Standard non polar	33892256
Prucalopride	COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1	3545.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Prucalopride,1TMS,isomer #1	COCCCN1CCC(NC(=O)C2=CC(Cl)=C(N[Si](C)(C)C)C3=C2OCC3)CC1	3172.5	Semi standard non polar	33892256
Prucalopride,1TMS,isomer #1	COCCCN1CCC(NC(=O)C2=CC(Cl)=C(N[Si](C)(C)C)C3=C2OCC3)CC1	2902.2	Standard non polar	33892256
Prucalopride,1TMS,isomer #1	COCCCN1CCC(NC(=O)C2=CC(Cl)=C(N[Si](C)(C)C)C3=C2OCC3)CC1	4289.8	Standard polar	33892256
Prucalopride,1TMS,isomer #2	COCCCN1CCC(N(C(=O)C2=CC(Cl)=C(N)C3=C2OCC3)[Si](C)(C)C)CC1	3007.0	Semi standard non polar	33892256
Prucalopride,1TMS,isomer #2	COCCCN1CCC(N(C(=O)C2=CC(Cl)=C(N)C3=C2OCC3)[Si](C)(C)C)CC1	2954.0	Standard non polar	33892256
Prucalopride,1TMS,isomer #2	COCCCN1CCC(N(C(=O)C2=CC(Cl)=C(N)C3=C2OCC3)[Si](C)(C)C)CC1	4626.8	Standard polar	33892256
Prucalopride,2TMS,isomer #1	COCCCN1CCC(N(C(=O)C2=CC(Cl)=C(N[Si](C)(C)C)C3=C2OCC3)[Si](C)(C)C)CC1	3087.9	Semi standard non polar	33892256
Prucalopride,2TMS,isomer #1	COCCCN1CCC(N(C(=O)C2=CC(Cl)=C(N[Si](C)(C)C)C3=C2OCC3)[Si](C)(C)C)CC1	2966.3	Standard non polar	33892256
Prucalopride,2TMS,isomer #1	COCCCN1CCC(N(C(=O)C2=CC(Cl)=C(N[Si](C)(C)C)C3=C2OCC3)[Si](C)(C)C)CC1	4025.6	Standard polar	33892256
Prucalopride,2TMS,isomer #2	COCCCN1CCC(NC(=O)C2=CC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)C3=C2OCC3)CC1	3102.6	Semi standard non polar	33892256
Prucalopride,2TMS,isomer #2	COCCCN1CCC(NC(=O)C2=CC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)C3=C2OCC3)CC1	2986.7	Standard non polar	33892256
Prucalopride,2TMS,isomer #2	COCCCN1CCC(NC(=O)C2=CC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)C3=C2OCC3)CC1	3964.8	Standard polar	33892256
Prucalopride,3TMS,isomer #1	COCCCN1CCC(N(C(=O)C2=CC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)C3=C2OCC3)[Si](C)(C)C)CC1	3048.0	Semi standard non polar	33892256
Prucalopride,3TMS,isomer #1	COCCCN1CCC(N(C(=O)C2=CC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)C3=C2OCC3)[Si](C)(C)C)CC1	3050.6	Standard non polar	33892256
Prucalopride,3TMS,isomer #1	COCCCN1CCC(N(C(=O)C2=CC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)C3=C2OCC3)[Si](C)(C)C)CC1	3682.5	Standard polar	33892256
Prucalopride,1TBDMS,isomer #1	COCCCN1CCC(NC(=O)C2=CC(Cl)=C(N[Si](C)(C)C(C)(C)C)C3=C2OCC3)CC1	3352.0	Semi standard non polar	33892256
Prucalopride,1TBDMS,isomer #1	COCCCN1CCC(NC(=O)C2=CC(Cl)=C(N[Si](C)(C)C(C)(C)C)C3=C2OCC3)CC1	3134.9	Standard non polar	33892256
Prucalopride,1TBDMS,isomer #1	COCCCN1CCC(NC(=O)C2=CC(Cl)=C(N[Si](C)(C)C(C)(C)C)C3=C2OCC3)CC1	4293.3	Standard polar	33892256
Prucalopride,1TBDMS,isomer #2	COCCCN1CCC(N(C(=O)C2=CC(Cl)=C(N)C3=C2OCC3)[Si](C)(C)C(C)(C)C)CC1	3208.4	Semi standard non polar	33892256
Prucalopride,1TBDMS,isomer #2	COCCCN1CCC(N(C(=O)C2=CC(Cl)=C(N)C3=C2OCC3)[Si](C)(C)C(C)(C)C)CC1	3170.9	Standard non polar	33892256
Prucalopride,1TBDMS,isomer #2	COCCCN1CCC(N(C(=O)C2=CC(Cl)=C(N)C3=C2OCC3)[Si](C)(C)C(C)(C)C)CC1	4612.4	Standard polar	33892256
Prucalopride,2TBDMS,isomer #1	COCCCN1CCC(N(C(=O)C2=CC(Cl)=C(N[Si](C)(C)C(C)(C)C)C3=C2OCC3)[Si](C)(C)C(C)(C)C)CC1	3471.2	Semi standard non polar	33892256
Prucalopride,2TBDMS,isomer #1	COCCCN1CCC(N(C(=O)C2=CC(Cl)=C(N[Si](C)(C)C(C)(C)C)C3=C2OCC3)[Si](C)(C)C(C)(C)C)CC1	3371.7	Standard non polar	33892256
Prucalopride,2TBDMS,isomer #1	COCCCN1CCC(N(C(=O)C2=CC(Cl)=C(N[Si](C)(C)C(C)(C)C)C3=C2OCC3)[Si](C)(C)C(C)(C)C)CC1	4055.6	Standard polar	33892256
Prucalopride,2TBDMS,isomer #2	COCCCN1CCC(NC(=O)C2=CC(Cl)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C2OCC3)CC1	3533.8	Semi standard non polar	33892256
Prucalopride,2TBDMS,isomer #2	COCCCN1CCC(NC(=O)C2=CC(Cl)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C2OCC3)CC1	3376.8	Standard non polar	33892256
Prucalopride,2TBDMS,isomer #2	COCCCN1CCC(NC(=O)C2=CC(Cl)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C2OCC3)CC1	3984.7	Standard polar	33892256
Prucalopride,3TBDMS,isomer #1	COCCCN1CCC(N(C(=O)C2=CC(Cl)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C2OCC3)[Si](C)(C)C(C)(C)C)CC1	3677.9	Semi standard non polar	33892256
Prucalopride,3TBDMS,isomer #1	COCCCN1CCC(N(C(=O)C2=CC(Cl)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C2OCC3)[Si](C)(C)C(C)(C)C)CC1	3577.9	Standard non polar	33892256
Prucalopride,3TBDMS,isomer #1	COCCCN1CCC(N(C(=O)C2=CC(Cl)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C2OCC3)[Si](C)(C)C(C)(C)C)CC1	3822.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Prucalopride GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9812000000-f1bd170ac71ec919b417	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prucalopride 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 - Prucalopride 10V, Positive-QTOF	splash10-014r-0309000000-de7dc5c7c5e8b2bd381c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prucalopride 20V, Positive-QTOF	splash10-05fs-4926000000-bc02ec523ae005321132	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prucalopride 40V, Positive-QTOF	splash10-00ym-8900000000-261664a7dcbdfbafb0b6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prucalopride 10V, Negative-QTOF	splash10-014i-0109000000-463adb3809c2c0b711fa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prucalopride 20V, Negative-QTOF	splash10-014i-3849000000-c813744bf4a58d6f13da	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prucalopride 40V, Negative-QTOF	splash10-02td-4960000000-57970845cde3ad05051c	2016-08-03	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

DB06480

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2314539

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Prucalopride

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 Prucalopride (HMDB0256880)

MOL for HMDB0256880 (Prucalopride)

3D MOL for HMDB0256880 (Prucalopride)

3D SDF for HMDB0256880 (Prucalopride)

3D-SDF for HMDB0256880 (Prucalopride)

PDB for HMDB0256880 (Prucalopride)

3D PDB for HMDB0256880 (Prucalopride)

SMILES for HMDB0256880 (Prucalopride)

INCHI for HMDB0256880 (Prucalopride)

Structure for HMDB0256880 (Prucalopride)

3D Structure for HMDB0256880 (Prucalopride)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra