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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:41:01 UTC

Update Date

2022-11-23 22:29:21 UTC

HMDB ID

HMDB0259780

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Veralipride

Description

Veralipride, also known as agreal, belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Based on a literature review a significant number of articles have been published on Veralipride. This compound has been identified in human blood as reported by (PMID: 31557052 ). Veralipride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Veralipride 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


  Mrv1572004221605142D          

 26 27  0  0  0  0            999 V2000
   -4.2787    4.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941    3.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810    4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   10.0661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.9411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    4.2187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    9.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    9.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    9.2411    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  2  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 19 11  1  4  0  0  0
 19 17  2  0  0  0  0
 20  7  1  0  0  0  0
 20  8  1  0  0  0  0
 20 12  1  0  0  0  0
 21 17  1  0  0  0  0
 24  2  1  0  0  0  0
 24 15  1  0  0  0  0
 25  3  1  0  0  0  0
 25 16  1  0  0  0  0
 26 13  1  0  0  0  0
 26 18  1  0  0  0  0
 26 22  2  0  0  0  0
 26 23  2  0  0  0  0
M  END

HMDB0259780
     RDKit          3D
VERALIPRIDE
 51 52  0  0  0  0  0  0  0  0999 V2000
    5.4794    2.2737    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8040    1.1647    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137   -0.0498   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659   -0.5847   -0.9021 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4452   -1.7541   -1.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729   -2.8281   -1.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838   -2.1300   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7779   -0.6944   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033    0.2827   -0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5067    0.3204   -0.4984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482   -0.2186    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1931   -1.2355    1.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6624    0.1955    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4650   -0.4245    1.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7977   -0.0718    1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8089   -0.8984    2.7171 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.5803   -2.2240    1.9109 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9389   -1.4689    3.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8866   -0.0272    3.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2849    0.9496    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4777    1.5852   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9490    2.6256   -0.9581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3139    3.0037   -0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1468    1.2300   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250    1.8587   -1.2465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352    1.3680   -2.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2710    2.2756   -0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2981    3.2074    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200    1.1756    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9926    0.1327   -0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5025   -0.8024    0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4965   -2.0411   -1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075   -1.5229   -2.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1324   -3.3073   -2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0028   -3.6101   -0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422   -2.6610    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214   -2.2383   -1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7465   -0.4818    0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2385    1.3291   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959    0.0140   -2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324   -2.0776    1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0744   -1.2398    1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3770   -1.9149    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8771   -2.6496    1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3183    1.2301    0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9252    2.0704   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4815    3.3878    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6318    3.7749   -1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2589    1.6178   -3.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133    0.2641   -2.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0034    1.8195   -3.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  2  0
 15 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 25  1  0
 25 26  1  0
  8  4  1  0
 24 13  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 12 41  1  0
 14 42  1  0
 17 43  1  0
 17 44  1  0
 20 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 26 49  1  0
 26 50  1  0
 26 51  1  0
M  END


  Mrv1572004221605142D          

 26 27  0  0  0  0            999 V2000
   -4.2787    4.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941    3.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810    4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   10.0661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.9411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    4.2187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    9.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    9.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    9.2411    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  2  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 19 11  1  4  0  0  0
 19 17  2  0  0  0  0
 20  7  1  0  0  0  0
 20  8  1  0  0  0  0
 20 12  1  0  0  0  0
 21 17  1  0  0  0  0
 24  2  1  0  0  0  0
 24 15  1  0  0  0  0
 25  3  1  0  0  0  0
 25 16  1  0  0  0  0
 26 13  1  0  0  0  0
 26 18  1  0  0  0  0
 26 22  2  0  0  0  0
 26 23  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259780

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(C(O)=NCC2CCCN2CC=C)=C1OC)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N3O5S/c1-4-7-20-8-5-6-12(20)11-19-17(21)14-9-13(26(18,22)23)10-15(24-2)16(14)25-3/h4,9-10,12H,1,5-8,11H2,2-3H3,(H,19,21)(H2,18,22,23)

> <INCHI_KEY>
RYJXBGGBZJGVQF-UHFFFAOYSA-N

> <FORMULA>
C17H25N3O5S

> <MOLECULAR_WEIGHT>
383.46

> <EXACT_MASS>
383.151492091

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.70705576882676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dimethoxy-N-{[1-(prop-2-en-1-yl)pyrrolidin-2-yl]methyl}-5-sulfamoylbenzene-1-carboximidic acid

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
-0.5339007995723555

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.367293498215934

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.931525660437354

> <JCHEM_PKA_STRONGEST_BASIC>
8.608437870927435

> <JCHEM_POLAR_SURFACE_AREA>
114.44999999999999

> <JCHEM_REFRACTIVITY>
100.03209999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
agreal

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259780
     RDKit          3D
VERALIPRIDE
 51 52  0  0  0  0  0  0  0  0999 V2000
    5.4794    2.2737    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8040    1.1647    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137   -0.0498   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659   -0.5847   -0.9021 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4452   -1.7541   -1.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729   -2.8281   -1.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838   -2.1300   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7779   -0.6944   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033    0.2827   -0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5067    0.3204   -0.4984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482   -0.2186    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1931   -1.2355    1.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6624    0.1955    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4650   -0.4245    1.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7977   -0.0718    1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8089   -0.8984    2.7171 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.5803   -2.2240    1.9109 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9389   -1.4689    3.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8866   -0.0272    3.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2849    0.9496    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4777    1.5852   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9490    2.6256   -0.9581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3139    3.0037   -0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1468    1.2300   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250    1.8587   -1.2465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352    1.3680   -2.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2710    2.2756   -0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2981    3.2074    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200    1.1756    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9926    0.1327   -0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5025   -0.8024    0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4965   -2.0411   -1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075   -1.5229   -2.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1324   -3.3073   -2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0028   -3.6101   -0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422   -2.6610    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214   -2.2383   -1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7465   -0.4818    0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2385    1.3291   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959    0.0140   -2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324   -2.0776    1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0744   -1.2398    1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3770   -1.9149    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8771   -2.6496    1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3183    1.2301    0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9252    2.0704   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4815    3.3878    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6318    3.7749   -1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2589    1.6178   -3.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133    0.2641   -2.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0034    1.8195   -3.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  2  0
 15 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 25  1  0
 25 26  1  0
  8  4  1  0
 24 13  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 12 41  1  0
 14 42  1  0
 17 43  1  0
 17 44  1  0
 20 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 26 49  1  0
 26 50  1  0
 26 51  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -7.987   7.796   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336  11.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002  10.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.522   7.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.897   6.410   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.421   7.875   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.378   8.351   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.437   6.410   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335  14.940   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002  14.940   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  10.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   8.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668  15.710   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335  13.400   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002  13.400   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668  12.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  12.630   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -6.668  18.790   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      -4.001  11.090   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      -3.913   7.875   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0      -2.667  13.400   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -8.208  17.250   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -5.128  17.250   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -9.336  12.630   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -6.668  11.090   0.000  0.00  0.00           O+0
HETATM   26  S   UNK     0      -6.668  17.250   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4    1    7                                                       
CONECT    5    6    8                                                       
CONECT    6    5   12                                                       
CONECT    7    4   20                                                       
CONECT    8    5   20                                                       
CONECT    9   13   14                                                       
CONECT   10   13   15                                                       
CONECT   11   12   19                                                       
CONECT   12    6   11   20                                                  
CONECT   13    9   10   26                                                  
CONECT   14    9   16   17                                                  
CONECT   15   10   16   24                                                  
CONECT   16   14   15   25                                                  
CONECT   17   14   19   21                                                  
CONECT   18   26                                                            
CONECT   19   11   17                                                       
CONECT   20    7    8   12                                                  
CONECT   21   17                                                            
CONECT   22   26                                                            
CONECT   23   26                                                            
CONECT   24    2   15                                                       
CONECT   25    3   16                                                       
CONECT   26   13   18   22   23                                             
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0259780
HETATM    1  C1  UNL     1       5.479   2.274   0.412  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.804   1.165   0.627  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.114  -0.050  -0.119  1.00  0.00           C  
HETATM    4  N1  UNL     1       4.066  -0.585  -0.902  1.00  0.00           N  
HETATM    5  C4  UNL     1       4.445  -1.754  -1.596  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.473  -2.828  -1.264  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.384  -2.130  -0.499  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.778  -0.694  -0.326  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.803   0.283  -0.960  1.00  0.00           C  
HETATM   10  N2  UNL     1       0.507   0.320  -0.498  1.00  0.00           N  
HETATM   11  C9  UNL     1      -0.248  -0.219   0.324  1.00  0.00           C  
HETATM   12  O1  UNL     1       0.193  -1.235   1.157  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.662   0.196   0.465  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.465  -0.425   1.366  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.798  -0.072   1.548  1.00  0.00           C  
HETATM   16  S1  UNL     1      -4.809  -0.898   2.717  1.00  0.00           S  
HETATM   17  N3  UNL     1      -5.580  -2.224   1.911  1.00  0.00           N  
HETATM   18  O2  UNL     1      -3.939  -1.469   3.798  1.00  0.00           O  
HETATM   19  O3  UNL     1      -5.887  -0.027   3.273  1.00  0.00           O  
HETATM   20  C13 UNL     1      -4.285   0.950   0.766  1.00  0.00           C  
HETATM   21  C14 UNL     1      -3.478   1.585  -0.152  1.00  0.00           C  
HETATM   22  O4  UNL     1      -3.949   2.626  -0.958  1.00  0.00           O  
HETATM   23  C15 UNL     1      -5.314   3.004  -0.786  1.00  0.00           C  
HETATM   24  C16 UNL     1      -2.147   1.230  -0.331  1.00  0.00           C  
HETATM   25  O5  UNL     1      -1.325   1.859  -1.246  1.00  0.00           O  
HETATM   26  C17 UNL     1      -1.235   1.368  -2.566  1.00  0.00           C  
HETATM   27  H1  UNL     1       6.271   2.276  -0.328  1.00  0.00           H  
HETATM   28  H2  UNL     1       5.298   3.207   0.934  1.00  0.00           H  
HETATM   29  H3  UNL     1       4.020   1.176   1.364  1.00  0.00           H  
HETATM   30  H4  UNL     1       5.993   0.133  -0.786  1.00  0.00           H  
HETATM   31  H5  UNL     1       5.502  -0.802   0.635  1.00  0.00           H  
HETATM   32  H6  UNL     1       5.496  -2.041  -1.303  1.00  0.00           H  
HETATM   33  H7  UNL     1       4.507  -1.523  -2.695  1.00  0.00           H  
HETATM   34  H8  UNL     1       3.132  -3.307  -2.209  1.00  0.00           H  
HETATM   35  H9  UNL     1       4.003  -3.610  -0.673  1.00  0.00           H  
HETATM   36  H10 UNL     1       2.342  -2.661   0.496  1.00  0.00           H  
HETATM   37  H11 UNL     1       1.421  -2.238  -1.053  1.00  0.00           H  
HETATM   38  H12 UNL     1       2.746  -0.482   0.767  1.00  0.00           H  
HETATM   39  H13 UNL     1       2.239   1.329  -0.925  1.00  0.00           H  
HETATM   40  H14 UNL     1       1.796   0.014  -2.067  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.332  -2.078   1.329  1.00  0.00           H  
HETATM   42  H16 UNL     1      -2.074  -1.240   1.990  1.00  0.00           H  
HETATM   43  H17 UNL     1      -6.377  -1.915   1.306  1.00  0.00           H  
HETATM   44  H18 UNL     1      -4.877  -2.650   1.254  1.00  0.00           H  
HETATM   45  H19 UNL     1      -5.318   1.230   0.902  1.00  0.00           H  
HETATM   46  H20 UNL     1      -5.925   2.070  -0.847  1.00  0.00           H  
HETATM   47  H21 UNL     1      -5.482   3.388   0.260  1.00  0.00           H  
HETATM   48  H22 UNL     1      -5.632   3.775  -1.490  1.00  0.00           H  
HETATM   49  H23 UNL     1      -0.259   1.618  -3.033  1.00  0.00           H  
HETATM   50  H24 UNL     1      -1.413   0.264  -2.629  1.00  0.00           H  
HETATM   51  H25 UNL     1      -2.003   1.820  -3.227  1.00  0.00           H  
CONECT    1    2    2   27   28
CONECT    2    3   29
CONECT    3    4   30   31
CONECT    4    5    8
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9   38
CONECT    9   10   39   40
CONECT   10   11   11
CONECT   11   12   13
CONECT   12   41
CONECT   13   14   14   24
CONECT   14   15   42
CONECT   15   16   20   20
CONECT   16   17   18   18   19
CONECT   16   19
CONECT   17   43   44
CONECT   20   21   45
CONECT   21   22   24   24
CONECT   22   23
CONECT   23   46   47   48
CONECT   24   25
CONECT   25   26
CONECT   26   49   50   51
END

HMDB0259780
     RDKit          3D
VERALIPRIDE
 51 52  0  0  0  0  0  0  0  0999 V2000
    5.4794    2.2737    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8040    1.1647    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137   -0.0498   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659   -0.5847   -0.9021 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4452   -1.7541   -1.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729   -2.8281   -1.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838   -2.1300   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7779   -0.6944   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033    0.2827   -0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5067    0.3204   -0.4984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482   -0.2186    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1931   -1.2355    1.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6624    0.1955    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4650   -0.4245    1.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7977   -0.0718    1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8089   -0.8984    2.7171 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.5803   -2.2240    1.9109 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9389   -1.4689    3.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8866   -0.0272    3.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2849    0.9496    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4777    1.5852   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9490    2.6256   -0.9581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3139    3.0037   -0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1468    1.2300   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250    1.8587   -1.2465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352    1.3680   -2.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2710    2.2756   -0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2981    3.2074    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200    1.1756    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9926    0.1327   -0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5025   -0.8024    0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4965   -2.0411   -1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075   -1.5229   -2.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1324   -3.3073   -2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0028   -3.6101   -0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422   -2.6610    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214   -2.2383   -1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7465   -0.4818    0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2385    1.3291   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959    0.0140   -2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324   -2.0776    1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0744   -1.2398    1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3770   -1.9149    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8771   -2.6496    1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3183    1.2301    0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9252    2.0704   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4815    3.3878    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6318    3.7749   -1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2589    1.6178   -3.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133    0.2641   -2.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0034    1.8195   -3.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  2  0
 15 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 25  1  0
 25 26  1  0
  8  4  1  0
 24 13  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 12 41  1  0
 14 42  1  0
 17 43  1  0
 17 44  1  0
 20 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 26 49  1  0
 26 50  1  0
 26 51  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Agreal	Kegg
2,3-Dimethoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-5-sulphamoylbenzamide	Generator
Menofel	MeSH
N-(1-Allyl-2-pyrrolidinyl)methyl-2,3-dimethoxy-5-sulfamoylbenzamide	MeSH
Veraligral	MeSH
Veralipride	MeSH
Veralipride monohydrochloride	MeSH
2,3-Dimethoxy-N-{[1-(prop-2-en-1-yl)pyrrolidin-2-yl]methyl}-5-sulfamoylbenzene-1-carboximidate	Generator
2,3-Dimethoxy-N-{[1-(prop-2-en-1-yl)pyrrolidin-2-yl]methyl}-5-sulphamoylbenzene-1-carboximidate	Generator
2,3-Dimethoxy-N-{[1-(prop-2-en-1-yl)pyrrolidin-2-yl]methyl}-5-sulphamoylbenzene-1-carboximidic acid	Generator

Chemical Formula

C₁₇H₂₅N₃O₅S

Average Molecular Weight

383.46

Monoisotopic Molecular Weight

383.151492091

IUPAC Name

2,3-dimethoxy-N-{[1-(prop-2-en-1-yl)pyrrolidin-2-yl]methyl}-5-sulfamoylbenzene-1-carboximidic acid

Traditional Name

agreal

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(C(O)=NCC2CCCN2CC=C)=C1OC)S(N)(=O)=O

InChI Identifier

InChI=1S/C17H25N3O5S/c1-4-7-20-8-5-6-12(20)11-19-17(21)14-9-13(26(18,22)23)10-15(24-2)16(14)25-3/h4,9-10,12H,1,5-8,11H2,2-3H3,(H,19,21)(H2,18,22,23)

InChI Key

RYJXBGGBZJGVQF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Benzenesulfonamide
O-dimethoxybenzene
Dimethoxybenzene
Benzamide
Benzenesulfonyl group
Benzoic acid or derivatives
Phenoxy compound
Anisole
Benzoyl
Methoxybenzene
Phenol ether
Alkyl aryl ether
N-alkylpyrrolidine
Organosulfonic acid amide
Pyrrolidine
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Ether
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organosulfur compound
Organic nitrogen compound
Amine
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 (PMID: 31557052)

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	1.26	ALOGPS
logP	-0.53	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	5.93	ChemAxon
pKa (Strongest Basic)	8.61	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	114.45 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	100.03 m³·mol⁻¹	ChemAxon
Polarizability	39.71 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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
AllCCS	[M+H]+	189.271	32859911
AllCCS	[M+H-H2O]+	186.646	32859911
AllCCS	[M+Na]+	192.382	32859911
AllCCS	[M+NH4]+	191.69	32859911
AllCCS	[M-H]-	185.111	32859911
AllCCS	[M+Na-2H]-	185.654	32859911
AllCCS	[M+HCOO]-	186.383	32859911
DeepCCS	[M+H]+	186.13	30932474
DeepCCS	[M-H]-	183.772	30932474
DeepCCS	[M-2H]-	216.848	30932474
DeepCCS	[M+Na]+	192.224	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.77 minutes	32390414
Predicted by Siyang on May 30, 2022	9.9117 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.88 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	821.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	195.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	124.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	58.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	256.5 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	333.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	551.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	672.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	98.1 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	782.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	192.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	232.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	605.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	427.7 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	103.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
VERALIPRIDE	COC1=CC(=CC(C(O)=NCC2CCCN2CC=C)=C1OC)S(N)(=O)=O	4414.2	Standard polar	33892256
VERALIPRIDE	COC1=CC(=CC(C(O)=NCC2CCCN2CC=C)=C1OC)S(N)(=O)=O	3216.8	Standard non polar	33892256
VERALIPRIDE	COC1=CC(=CC(C(O)=NCC2CCCN2CC=C)=C1OC)S(N)(=O)=O	3187.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
VERALIPRIDE,2TMS,isomer #1	C=CCN1CCCC1CN=C(O[Si](C)(C)C)C1=CC(S(=O)(=O)N[Si](C)(C)C)=CC(OC)=C1OC	3104.3	Semi standard non polar	33892256
VERALIPRIDE,2TMS,isomer #1	C=CCN1CCCC1CN=C(O[Si](C)(C)C)C1=CC(S(=O)(=O)N[Si](C)(C)C)=CC(OC)=C1OC	3274.4	Standard non polar	33892256
VERALIPRIDE,2TMS,isomer #1	C=CCN1CCCC1CN=C(O[Si](C)(C)C)C1=CC(S(=O)(=O)N[Si](C)(C)C)=CC(OC)=C1OC	4395.3	Standard polar	33892256
VERALIPRIDE,2TMS,isomer #2	C=CCN1CCCC1CN=C(O)C1=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1OC	3169.9	Semi standard non polar	33892256
VERALIPRIDE,2TMS,isomer #2	C=CCN1CCCC1CN=C(O)C1=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1OC	3295.5	Standard non polar	33892256
VERALIPRIDE,2TMS,isomer #2	C=CCN1CCCC1CN=C(O)C1=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1OC	4479.8	Standard polar	33892256
VERALIPRIDE,3TMS,isomer #1	C=CCN1CCCC1CN=C(O[Si](C)(C)C)C1=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1OC	3072.5	Semi standard non polar	33892256
VERALIPRIDE,3TMS,isomer #1	C=CCN1CCCC1CN=C(O[Si](C)(C)C)C1=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1OC	3401.5	Standard non polar	33892256
VERALIPRIDE,3TMS,isomer #1	C=CCN1CCCC1CN=C(O[Si](C)(C)C)C1=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1OC	4218.5	Standard polar	33892256
VERALIPRIDE,2TBDMS,isomer #1	C=CCN1CCCC1CN=C(O[Si](C)(C)C(C)(C)C)C1=CC(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	3547.4	Semi standard non polar	33892256
VERALIPRIDE,2TBDMS,isomer #1	C=CCN1CCCC1CN=C(O[Si](C)(C)C(C)(C)C)C1=CC(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	3804.9	Standard non polar	33892256
VERALIPRIDE,2TBDMS,isomer #1	C=CCN1CCCC1CN=C(O[Si](C)(C)C(C)(C)C)C1=CC(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	4365.1	Standard polar	33892256
VERALIPRIDE,2TBDMS,isomer #2	C=CCN1CCCC1CN=C(O)C1=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	3639.0	Semi standard non polar	33892256
VERALIPRIDE,2TBDMS,isomer #2	C=CCN1CCCC1CN=C(O)C1=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	3808.4	Standard non polar	33892256
VERALIPRIDE,2TBDMS,isomer #2	C=CCN1CCCC1CN=C(O)C1=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	4484.0	Standard polar	33892256
VERALIPRIDE,3TBDMS,isomer #1	C=CCN1CCCC1CN=C(O[Si](C)(C)C(C)(C)C)C1=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	3764.8	Semi standard non polar	33892256
VERALIPRIDE,3TBDMS,isomer #1	C=CCN1CCCC1CN=C(O[Si](C)(C)C(C)(C)C)C1=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	4131.5	Standard non polar	33892256
VERALIPRIDE,3TBDMS,isomer #1	C=CCN1CCCC1CN=C(O[Si](C)(C)C(C)(C)C)C1=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	4239.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Veralipride GC-MS (Non-derivatized) - 70eV, Positive	splash10-0n2c-8539000000-d9518ec171c0acd3317e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Veralipride GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Veralipride GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Veralipride GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Veralipride GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Veralipride GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	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 - Veralipride 10V, Positive-QTOF	splash10-001i-1509000000-75d0dc530728918c6acd	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Veralipride 20V, Positive-QTOF	splash10-0076-7933000000-b13a596530a13dc63a13	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Veralipride 40V, Positive-QTOF	splash10-0006-9100000000-1d40c6d66483d827b650	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Veralipride 10V, Negative-QTOF	splash10-001i-0019000000-4dc43e9ebbf71dcbf112	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Veralipride 20V, Negative-QTOF	splash10-004l-4925000000-f51b5f0c6daa85233b45	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Veralipride 40V, Negative-QTOF	splash10-004i-9042000000-83e9f20b91a8cc3f1945	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	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

DB13523

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

43638

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Veralipride

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 Veralipride (HMDB0259780)

MOL for HMDB0259780 (Veralipride)

3D MOL for HMDB0259780 (Veralipride)

3D SDF for HMDB0259780 (Veralipride)

3D-SDF for HMDB0259780 (Veralipride)

PDB for HMDB0259780 (Veralipride)

3D PDB for HMDB0259780 (Veralipride)

SMILES for HMDB0259780 (Veralipride)

INCHI for HMDB0259780 (Veralipride)

Structure for HMDB0259780 (Veralipride)

3D Structure for HMDB0259780 (Veralipride)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra