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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:39:35 UTC

Update Date

2022-11-23 22:29:16 UTC

HMDB ID

HMDB0254388

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Mebeverine

Description

Mebeverine, also known as arluy, belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group. Based on a literature review very few articles have been published on Mebeverine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Mebeverine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mebeverine 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


  Mrv1652306031607142D          

 31 32  0  0  0  0            999 V2000
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    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
    3.5724    2.0625    0.0000 C   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   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
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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
    5.0013    1.2375    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    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
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    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
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14 11  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 19  2  1  0  0  0  0
 19 17  1  0  0  0  0
 20  9  2  0  0  0  0
 20 10  1  0  0  0  0
 20 17  1  0  0  0  0
 21 11  1  0  0  0  0
 21 18  2  0  0  0  0
 22 12  2  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 18  1  0  0  0  0
 24 23  2  0  0  0  0
 25 21  1  0  0  0  0
 26  6  1  0  0  0  0
 26 15  1  0  0  0  0
 26 19  1  0  0  0  0
 27 25  2  0  0  0  0
 28  3  1  0  0  0  0
 28 22  1  0  0  0  0
 29  4  1  0  0  0  0
 29 23  1  0  0  0  0
 30  5  1  0  0  0  0
 30 24  1  0  0  0  0
 31 16  1  0  0  0  0
 31 25  1  0  0  0  0
M  END

HMDB0254388
     RDKit          3D
mebeverine
 66 67  0  0  0  0  0  0  0  0999 V2000
   -2.5565   -3.4292   -1.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9201   -2.9887   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651   -1.5710   -0.4790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072   -1.2849    0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451   -0.0845    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    0.1193    2.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7285    1.1877    2.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120    1.1377    1.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3467    1.2574    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407    1.5098   -0.5984 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7808    1.0875   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435    1.1707   -1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792    0.9843   -1.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4014    0.7184   -0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7289    0.5264   -1.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1127    0.5988   -2.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0442    0.6345    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    0.3684    1.5083 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6936    0.2761    2.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7135    0.8239    0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452   -0.8740   -0.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6167    0.1549   -1.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2981   -0.3181    0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6161    0.2813    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7161   -0.5755    0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0014   -0.1668    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2197    1.1460   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5230    1.5599   -0.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5709    0.6097   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1615    2.0377   -0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8606    1.5729   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971   -4.3938   -1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263   -2.6590   -2.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446   -3.5990   -1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157   -3.0024    0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1155   -3.6380    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096   -2.1496    0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594   -1.1125    1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004    0.7878    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9081   -0.3525   -0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    0.2484    2.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1937   -0.8392    2.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573    1.2097    3.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1718    2.1669    2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4115    1.3739   -2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8042    1.0389   -2.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5608   -0.1909   -3.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7882    1.5585   -2.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2042    0.5097   -2.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4457    1.3228    3.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7633   -0.3274    3.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5469   -0.1374    3.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3964    0.7650    1.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4766   -1.6124   -1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864    1.1110   -1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5919    0.4400   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958   -0.2276   -2.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6499    0.4520    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4426   -1.1730    1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5259   -1.5995    0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8317   -0.8467    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3260   -0.2050   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5383    1.0847   -0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5332    0.2246    0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3458    3.0528   -0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9956    2.2485   -0.0829 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  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
  3 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  2  0
 20 11  1  0
 31 24  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
 12 45  1  0
 13 46  1  0
 16 47  1  0
 16 48  1  0
 16 49  1  0
 19 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 25 60  1  0
 26 61  1  0
 29 62  1  0
 29 63  1  0
 29 64  1  0
 30 65  1  0
 31 66  1  0
M  END


  Mrv1652306031607142D          

 31 32  0  0  0  0            999 V2000
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    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
    3.5724    2.0625    0.0000 C   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   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
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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
    5.0013    1.2375    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    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
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    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
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14 11  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 19  2  1  0  0  0  0
 19 17  1  0  0  0  0
 20  9  2  0  0  0  0
 20 10  1  0  0  0  0
 20 17  1  0  0  0  0
 21 11  1  0  0  0  0
 21 18  2  0  0  0  0
 22 12  2  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 18  1  0  0  0  0
 24 23  2  0  0  0  0
 25 21  1  0  0  0  0
 26  6  1  0  0  0  0
 26 15  1  0  0  0  0
 26 19  1  0  0  0  0
 27 25  2  0  0  0  0
 28  3  1  0  0  0  0
 28 22  1  0  0  0  0
 29  4  1  0  0  0  0
 29 23  1  0  0  0  0
 30  5  1  0  0  0  0
 30 24  1  0  0  0  0
 31 16  1  0  0  0  0
 31 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254388

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CCCCOC(=O)C1=CC(OC)=C(OC)C=C1)C(C)CC1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H35NO5/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5/h9-14,18-19H,6-8,15-17H2,1-5H3

> <INCHI_KEY>
VYVKHNNGDFVQGA-UHFFFAOYSA-N

> <FORMULA>
C25H35NO5

> <MOLECULAR_WEIGHT>
429.557

> <EXACT_MASS>
429.251523231

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
49.68443894280666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{ethyl[1-(4-methoxyphenyl)propan-2-yl]amino}butyl 3,4-dimethoxybenzoate

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
4.886193216999999

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.306402370223292

> <JCHEM_POLAR_SURFACE_AREA>
57.230000000000004

> <JCHEM_REFRACTIVITY>
123.53699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mebeverine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254388
     RDKit          3D
mebeverine
 66 67  0  0  0  0  0  0  0  0999 V2000
   -2.5565   -3.4292   -1.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9201   -2.9887   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651   -1.5710   -0.4790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072   -1.2849    0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451   -0.0845    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    0.1193    2.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7285    1.1877    2.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120    1.1377    1.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3467    1.2574    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407    1.5098   -0.5984 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7808    1.0875   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435    1.1707   -1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792    0.9843   -1.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4014    0.7184   -0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7289    0.5264   -1.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1127    0.5988   -2.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0442    0.6345    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    0.3684    1.5083 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6936    0.2761    2.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7135    0.8239    0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452   -0.8740   -0.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6167    0.1549   -1.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2981   -0.3181    0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6161    0.2813    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7161   -0.5755    0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0014   -0.1668    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2197    1.1460   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5230    1.5599   -0.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5709    0.6097   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1615    2.0377   -0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8606    1.5729   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971   -4.3938   -1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263   -2.6590   -2.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446   -3.5990   -1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157   -3.0024    0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1155   -3.6380    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096   -2.1496    0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594   -1.1125    1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004    0.7878    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9081   -0.3525   -0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    0.2484    2.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1937   -0.8392    2.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573    1.2097    3.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1718    2.1669    2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4115    1.3739   -2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8042    1.0389   -2.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5608   -0.1909   -3.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7882    1.5585   -2.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2042    0.5097   -2.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4457    1.3228    3.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7633   -0.3274    3.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5469   -0.1374    3.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3964    0.7650    1.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4766   -1.6124   -1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864    1.1110   -1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5919    0.4400   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958   -0.2276   -2.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6499    0.4520    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4426   -1.1730    1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5259   -1.5995    0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8317   -0.8467    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3260   -0.2050   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5383    1.0847   -0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5332    0.2246    0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3458    3.0528   -0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9956    2.2485   -0.0829 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  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
  3 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  2  0
 20 11  1  0
 31 24  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
 12 45  1  0
 13 46  1  0
 16 47  1  0
 16 48  1  0
 16 49  1  0
 19 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 25 60  1  0
 26 61  1  0
 29 62  1  0
 29 63  1  0
 29 64  1  0
 30 65  1  0
 31 66  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       6.668   2.310   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   19                                                            
CONECT    3   28                                                            
CONECT    4   29                                                            
CONECT    5   30                                                            
CONECT    6    1   26                                                       
CONECT    7    8   15                                                       
CONECT    8    7   16                                                       
CONECT    9   12   20                                                       
CONECT   10   13   20                                                       
CONECT   11   14   21                                                       
CONECT   12    9   22                                                       
CONECT   13   10   22                                                       
CONECT   14   11   23                                                       
CONECT   15    7   26                                                       
CONECT   16    8   31                                                       
CONECT   17   19   20                                                       
CONECT   18   21   24                                                       
CONECT   19    2   17   26                                                  
CONECT   20    9   10   17                                                  
CONECT   21   11   18   25                                                  
CONECT   22   12   13   28                                                  
CONECT   23   14   24   29                                                  
CONECT   24   18   23   30                                                  
CONECT   25   21   27   31                                                  
CONECT   26    6   15   19                                                  
CONECT   27   25                                                            
CONECT   28    3   22                                                       
CONECT   29    4   23                                                       
CONECT   30    5   24                                                       
CONECT   31   16   25                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

COMPND    HMDB0254388
HETATM    1  C1  UNL     1      -2.557  -3.429  -1.609  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.920  -2.989  -0.334  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.465  -1.571  -0.479  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.807  -1.285   0.761  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.145  -0.084   0.659  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.719   0.119   2.017  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.728   1.188   2.216  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.912   1.138   1.567  1.00  0.00           O  
HETATM    9  C7  UNL     1       3.347   1.257   0.300  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.541   1.510  -0.598  1.00  0.00           O  
HETATM   11  C8  UNL     1       4.781   1.087  -0.063  1.00  0.00           C  
HETATM   12  C9  UNL     1       5.143   1.171  -1.377  1.00  0.00           C  
HETATM   13  C10 UNL     1       6.479   0.984  -1.753  1.00  0.00           C  
HETATM   14  C11 UNL     1       7.401   0.718  -0.757  1.00  0.00           C  
HETATM   15  O3  UNL     1       8.729   0.526  -1.086  1.00  0.00           O  
HETATM   16  C12 UNL     1       9.113   0.599  -2.439  1.00  0.00           C  
HETATM   17  C13 UNL     1       7.044   0.634   0.569  1.00  0.00           C  
HETATM   18  O4  UNL     1       8.002   0.368   1.508  1.00  0.00           O  
HETATM   19  C14 UNL     1       7.694   0.276   2.878  1.00  0.00           C  
HETATM   20  C15 UNL     1       5.713   0.824   0.902  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.745  -0.874  -0.642  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.617   0.155  -1.750  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.298  -0.318   0.630  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.616   0.281   0.348  1.00  0.00           C  
HETATM   25  C20 UNL     1      -5.716  -0.575   0.454  1.00  0.00           C  
HETATM   26  C21 UNL     1      -7.001  -0.167   0.222  1.00  0.00           C  
HETATM   27  C22 UNL     1      -7.220   1.146  -0.132  1.00  0.00           C  
HETATM   28  O5  UNL     1      -8.523   1.560  -0.366  1.00  0.00           O  
HETATM   29  C23 UNL     1      -9.571   0.610  -0.238  1.00  0.00           C  
HETATM   30  C24 UNL     1      -6.161   2.038  -0.251  1.00  0.00           C  
HETATM   31  C25 UNL     1      -4.861   1.573  -0.003  1.00  0.00           C  
HETATM   32  H1  UNL     1      -2.097  -4.394  -1.938  1.00  0.00           H  
HETATM   33  H2  UNL     1      -2.426  -2.659  -2.400  1.00  0.00           H  
HETATM   34  H3  UNL     1      -3.645  -3.599  -1.490  1.00  0.00           H  
HETATM   35  H4  UNL     1      -2.716  -3.002   0.473  1.00  0.00           H  
HETATM   36  H5  UNL     1      -1.116  -3.638   0.006  1.00  0.00           H  
HETATM   37  H6  UNL     1      -0.110  -2.150   0.966  1.00  0.00           H  
HETATM   38  H7  UNL     1      -1.459  -1.113   1.623  1.00  0.00           H  
HETATM   39  H8  UNL     1      -0.400   0.788   0.284  1.00  0.00           H  
HETATM   40  H9  UNL     1       0.908  -0.352  -0.128  1.00  0.00           H  
HETATM   41  H10 UNL     1      -0.157   0.248   2.741  1.00  0.00           H  
HETATM   42  H11 UNL     1       1.194  -0.839   2.416  1.00  0.00           H  
HETATM   43  H12 UNL     1       1.957   1.210   3.332  1.00  0.00           H  
HETATM   44  H13 UNL     1       1.172   2.167   2.087  1.00  0.00           H  
HETATM   45  H14 UNL     1       4.411   1.374  -2.152  1.00  0.00           H  
HETATM   46  H15 UNL     1       6.804   1.039  -2.771  1.00  0.00           H  
HETATM   47  H16 UNL     1       8.561  -0.191  -3.011  1.00  0.00           H  
HETATM   48  H17 UNL     1       8.788   1.558  -2.911  1.00  0.00           H  
HETATM   49  H18 UNL     1      10.204   0.510  -2.554  1.00  0.00           H  
HETATM   50  H19 UNL     1       7.446   1.323   3.219  1.00  0.00           H  
HETATM   51  H20 UNL     1       6.763  -0.327   3.016  1.00  0.00           H  
HETATM   52  H21 UNL     1       8.547  -0.137   3.474  1.00  0.00           H  
HETATM   53  H22 UNL     1       5.396   0.765   1.941  1.00  0.00           H  
HETATM   54  H23 UNL     1      -3.477  -1.612  -1.015  1.00  0.00           H  
HETATM   55  H24 UNL     1      -2.186   1.111  -1.339  1.00  0.00           H  
HETATM   56  H25 UNL     1      -3.592   0.440  -2.196  1.00  0.00           H  
HETATM   57  H26 UNL     1      -1.996  -0.228  -2.588  1.00  0.00           H  
HETATM   58  H27 UNL     1      -2.650   0.452   1.109  1.00  0.00           H  
HETATM   59  H28 UNL     1      -3.443  -1.173   1.340  1.00  0.00           H  
HETATM   60  H29 UNL     1      -5.526  -1.599   0.731  1.00  0.00           H  
HETATM   61  H30 UNL     1      -7.832  -0.847   0.310  1.00  0.00           H  
HETATM   62  H31 UNL     1      -9.326  -0.205  -0.973  1.00  0.00           H  
HETATM   63  H32 UNL     1     -10.538   1.085  -0.455  1.00  0.00           H  
HETATM   64  H33 UNL     1      -9.533   0.225   0.808  1.00  0.00           H  
HETATM   65  H34 UNL     1      -6.346   3.053  -0.524  1.00  0.00           H  
HETATM   66  H35 UNL     1      -3.996   2.249  -0.083  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4   21
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   12   20
CONECT   12   13   45
CONECT   13   14   14   46
CONECT   14   15   17
CONECT   15   16
CONECT   16   47   48   49
CONECT   17   18   20   20
CONECT   18   19
CONECT   19   50   51   52
CONECT   20   53
CONECT   21   22   23   54
CONECT   22   55   56   57
CONECT   23   24   58   59
CONECT   24   25   25   31
CONECT   25   26   60
CONECT   26   27   27   61
CONECT   27   28   30
CONECT   28   29
CONECT   29   62   63   64
CONECT   30   31   31   65
CONECT   31   66
END

HMDB0254388
     RDKit          3D
mebeverine
 66 67  0  0  0  0  0  0  0  0999 V2000
   -2.5565   -3.4292   -1.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9201   -2.9887   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651   -1.5710   -0.4790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072   -1.2849    0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451   -0.0845    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    0.1193    2.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7285    1.1877    2.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120    1.1377    1.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3467    1.2574    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407    1.5098   -0.5984 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7808    1.0875   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435    1.1707   -1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792    0.9843   -1.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4014    0.7184   -0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7289    0.5264   -1.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1127    0.5988   -2.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0442    0.6345    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    0.3684    1.5083 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6936    0.2761    2.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7135    0.8239    0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452   -0.8740   -0.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6167    0.1549   -1.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2981   -0.3181    0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6161    0.2813    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7161   -0.5755    0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0014   -0.1668    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2197    1.1460   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5230    1.5599   -0.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5709    0.6097   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1615    2.0377   -0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8606    1.5729   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971   -4.3938   -1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263   -2.6590   -2.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446   -3.5990   -1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157   -3.0024    0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1155   -3.6380    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096   -2.1496    0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594   -1.1125    1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004    0.7878    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9081   -0.3525   -0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    0.2484    2.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1937   -0.8392    2.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573    1.2097    3.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1718    2.1669    2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4115    1.3739   -2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8042    1.0389   -2.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5608   -0.1909   -3.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7882    1.5585   -2.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2042    0.5097   -2.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4457    1.3228    3.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7633   -0.3274    3.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5469   -0.1374    3.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3964    0.7650    1.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4766   -1.6124   -1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864    1.1110   -1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5919    0.4400   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958   -0.2276   -2.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6499    0.4520    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4426   -1.1730    1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5259   -1.5995    0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8317   -0.8467    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3260   -0.2050   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5383    1.0847   -0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5332    0.2246    0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3458    3.0528   -0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9956    2.2485   -0.0829 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  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
  3 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  2  0
 20 11  1  0
 31 24  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
 12 45  1  0
 13 46  1  0
 16 47  1  0
 16 48  1  0
 16 49  1  0
 19 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 25 60  1  0
 26 61  1  0
 29 62  1  0
 29 63  1  0
 29 64  1  0
 30 65  1  0
 31 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Arluy	Kegg
Mebeverine hydrochloride	MeSH
Spasmotalin	MeSH
4-(Ethyl-(4-methoxy-alpha-methylphenethyl)aminobutyl) veratrate	MeSH
Duspatalin	MeSH
4-{ethyl[1-(4-methoxyphenyl)propan-2-yl]amino}butyl 3,4-dimethoxybenzoic acid	Generator

Chemical Formula

C₂₅H₃₅NO₅

Average Molecular Weight

429.557

Monoisotopic Molecular Weight

429.251523231

IUPAC Name

4-{ethyl[1-(4-methoxyphenyl)propan-2-yl]amino}butyl 3,4-dimethoxybenzoate

Traditional Name

mebeverine

CAS Registry Number

Not Available

SMILES

CCN(CCCCOC(=O)C1=CC(OC)=C(OC)C=C1)C(C)CC1=CC=C(OC)C=C1

InChI Identifier

InChI=1S/C25H35NO5/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5/h9-14,18-19H,6-8,15-17H2,1-5H3

InChI Key

VYVKHNNGDFVQGA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

P-methoxybenzoic acids and derivatives

Alternative Parents

Substituents

M-methoxybenzoic acid or derivatives
P-methoxybenzoic acid or derivatives
Amphetamine or derivatives
Benzoate ester
Dimethoxybenzene
O-dimethoxybenzene
Phenylpropane
Methoxybenzene
Phenol ether
Phenoxy compound
Anisole
Benzoyl
Alkyl aryl ether
Aralkylamine
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Organic oxygen compound
Organonitrogen compound
Amine
Organooxygen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	4.87	ALOGPS
logP	4.89	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	10.31	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	57.23 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	123.54 m³·mol⁻¹	ChemAxon
Polarizability	49.68 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	209.022	30932474
DeepCCS	[M-H]-	206.613	30932474
DeepCCS	[M-2H]-	240.954	30932474
DeepCCS	[M+Na]+	216.183	30932474
AllCCS	[M+H]+	210.2	32859911
AllCCS	[M+H-H2O]+	207.9	32859911
AllCCS	[M+NH4]+	212.3	32859911
AllCCS	[M+Na]+	212.9	32859911
AllCCS	[M-H]-	205.7	32859911
AllCCS	[M+Na-2H]-	207.1	32859911
AllCCS	[M+HCOO]-	208.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
mebeverine	CCN(CCCCOC(=O)C1=CC(OC)=C(OC)C=C1)C(C)CC1=CC=C(OC)C=C1	4285.6	Standard polar	33892256
mebeverine	CCN(CCCCOC(=O)C1=CC(OC)=C(OC)C=C1)C(C)CC1=CC=C(OC)C=C1	3276.1	Standard non polar	33892256
mebeverine	CCN(CCCCOC(=O)C1=CC(OC)=C(OC)C=C1)C(C)CC1=CC=C(OC)C=C1	3145.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mebeverine GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-1920000000-2f06835416cea6c23d2a	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mebeverine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mebeverine LC-ESI-QTOF , positive-QTOF	splash10-001i-0000900000-211570923a386119fb40	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mebeverine LC-ESI-QTOF , positive-QTOF	splash10-001j-0700900000-99c57564f3fc24c545e0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mebeverine LC-ESI-QTOF , positive-QTOF	splash10-006t-0900000000-c0682f422d00560d08ba	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mebeverine LC-ESI-QTOF , positive-QTOF	splash10-00di-0900000000-2e05532c5e033b444833	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mebeverine LC-ESI-QTOF , positive-QTOF	splash10-00di-1900000000-932bf2e1c980e01c0e84	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mebeverine LC-ESI-QFT , positive-QTOF	splash10-00ea-0900300000-a95ec1fe9eb9355e870d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mebeverine 50V, Positive-QTOF	splash10-00di-0900000000-e4c46977c48f6fe71e50	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mebeverine 40V, Positive-QTOF	splash10-006t-0900000000-137d6a9e2c7dd397d3c5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mebeverine 10V, Positive-QTOF	splash10-001i-0000900000-0400cbc3271272e5f4a8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mebeverine 50V, Positive-QTOF	splash10-00di-1900000000-932bf2e1c980e01c0e84	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mebeverine 40V, Positive-QTOF	splash10-00di-0900000000-4f8bca8c3ea035e04596	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mebeverine 20V, Positive-QTOF	splash10-001j-0500900000-04f0a7fb4393c5ed5e1a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mebeverine 30V, Positive-QTOF	splash10-0002-0900000000-faefe1169ca0ad279159	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mebeverine 40V, Positive-QTOF	splash10-00di-0900000000-2e05532c5e033b444833	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mebeverine 30V, Positive-QTOF	splash10-006t-0900000000-c0682f422d00560d08ba	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mebeverine 10V, Positive-QTOF	splash10-001i-0000900000-211570923a386119fb40	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mebeverine 20V, Positive-QTOF	splash10-001j-0700900000-99c57564f3fc24c545e0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mebeverine 35V, Positive-QTOF	splash10-00ea-0900300000-575a1837c85b94efc89c	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mebeverine 10V, Positive-QTOF	splash10-001i-0131900000-9910bade2fa00ae7ce57	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mebeverine 20V, Positive-QTOF	splash10-0002-1793300000-27496af92daa8472db96	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mebeverine 40V, Positive-QTOF	splash10-0002-3921100000-5ad9894b412d3016c01c	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mebeverine 10V, Negative-QTOF	splash10-004i-0210900000-af3fa2d30f384d833233	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mebeverine 20V, Negative-QTOF	splash10-003r-0901300000-4a97979a51e9d10ffa06	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mebeverine 40V, Negative-QTOF	splash10-00ai-1901000000-a08887d47f8b92a0fb4e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mebeverine 10V, Positive-QTOF	splash10-001i-0400900000-9f9b515bd33c83b2b78d	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

DB12554

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3891

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Mebeverine

METLIN ID

Not Available

PubChem Compound

4031

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 Mebeverine (HMDB0254388)

MOL for HMDB0254388 (Mebeverine)

3D MOL for HMDB0254388 (Mebeverine)

3D SDF for HMDB0254388 (Mebeverine)

3D-SDF for HMDB0254388 (Mebeverine)

PDB for HMDB0254388 (Mebeverine)

3D PDB for HMDB0254388 (Mebeverine)

SMILES for HMDB0254388 (Mebeverine)

INCHI for HMDB0254388 (Mebeverine)

Structure for HMDB0254388 (Mebeverine)

3D Structure for HMDB0254388 (Mebeverine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra