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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:39:44 UTC

Update Date

2021-09-26 23:08:21 UTC

HMDB ID

HMDB0254390

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Mebeverine alcohol

Description

Mebeverine alcohol, also known as MEBOH, belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. Based on a literature review a small amount of articles have been published on Mebeverine alcohol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Mebeverine alcohol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mebeverine alcohol 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

HMDB0254390
     RDKit          3D
Mebeverine alcohol
 46 46  0  0  0  0  0  0  0  0999 V2000
   -2.5405    2.2710   -1.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167    1.8864   -0.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717    0.5788   -0.5059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3678    0.1395    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328   -0.0272   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7429   -0.5931    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8938    0.2940    1.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8523   -0.2810    2.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007    0.0161   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271   -1.4410   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0363    0.7370   -0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739    0.1833   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -0.9247   -1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537   -1.3791   -0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703   -0.7295    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2395   -1.2279    0.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1625   -0.6952    1.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4762    0.3726    0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2012    0.7957    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2908    2.9255   -1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9659    1.4523   -2.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024    2.9728   -2.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2956    2.7016   -0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4767    2.0239   -1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0763   -0.8195    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505    0.8381    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1868    0.9593   -0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6608   -0.6955   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7023   -0.7437    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3795   -1.5852    1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9267    0.3065    2.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1629    1.3301    1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3066   -0.9895    2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0827    0.0201    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -2.0567   -0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0607   -1.5211   -1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060   -1.8600   -0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336    1.7661   -0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208    0.6578   -1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105   -1.4843   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5693   -2.2529   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2034   -0.8090    0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9811    0.3583    1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1704   -1.2533    2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774    0.9253    1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115    1.6744    0.8734 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
  3  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
M  END

  Mrv1652309112115402D          

 19 19  0  0  0  0            999 V2000
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254390

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H27NO2/c1-4-17(11-5-6-12-18)14(2)13-15-7-9-16(19-3)10-8-15/h7-10,14,18H,4-6,11-13H2,1-3H3

> <INCHI_KEY>
ZGZAPRVKIAFOPL-UHFFFAOYSA-N

> <FORMULA>
C16H27NO2

> <MOLECULAR_WEIGHT>
265.397

> <EXACT_MASS>
265.204179113

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
32.05374851143968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{ethyl[1-(4-methoxyphenyl)propan-2-yl]amino}butan-1-ol

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
2.706235899666667

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.972565484468692

> <JCHEM_PKA_STRONGEST_BASIC>
10.006421071561459

> <JCHEM_POLAR_SURFACE_AREA>
32.7

> <JCHEM_REFRACTIVITY>
80.7886

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{ethyl[1-(4-methoxyphenyl)propan-2-yl]amino}butan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0254390
     RDKit          3D
Mebeverine alcohol
 46 46  0  0  0  0  0  0  0  0999 V2000
   -2.5405    2.2710   -1.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167    1.8864   -0.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717    0.5788   -0.5059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3678    0.1395    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328   -0.0272   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7429   -0.5931    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8938    0.2940    1.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8523   -0.2810    2.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007    0.0161   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271   -1.4410   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0363    0.7370   -0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739    0.1833   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -0.9247   -1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537   -1.3791   -0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703   -0.7295    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2395   -1.2279    0.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1625   -0.6952    1.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4762    0.3726    0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2012    0.7957    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2908    2.9255   -1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9659    1.4523   -2.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024    2.9728   -2.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2956    2.7016   -0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4767    2.0239   -1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0763   -0.8195    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505    0.8381    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1868    0.9593   -0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6608   -0.6955   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7023   -0.7437    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3795   -1.5852    1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9267    0.3065    2.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1629    1.3301    1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3066   -0.9895    2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0827    0.0201    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -2.0567   -0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0607   -1.5211   -1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060   -1.8600   -0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336    1.7661   -0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208    0.6578   -1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105   -1.4843   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5693   -2.2529   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2034   -0.8090    0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9811    0.3583    1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1704   -1.2533    2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774    0.9253    1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115    1.6744    0.8734 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
  3  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      10.669  -9.240   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      18.672 -12.320   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    3   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15   19                                                       
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0254390
HETATM    1  C1  UNL     1      -2.540   2.271  -1.908  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.417   1.886  -1.000  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.372   0.579  -0.506  1.00  0.00           N  
HETATM    4  C3  UNL     1      -2.368   0.139   0.403  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.733  -0.027  -0.201  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.743  -0.593   0.775  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.894   0.294   1.957  1.00  0.00           C  
HETATM    8  O1  UNL     1      -5.852  -0.281   2.834  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.101   0.016  -0.202  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.127  -1.441  -0.646  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.036   0.737  -0.882  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.374   0.183  -0.558  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.894  -0.925  -1.189  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.154  -1.379  -0.909  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.970  -0.729   0.037  1.00  0.00           C  
HETATM   16  O2  UNL     1       6.240  -1.228   0.286  1.00  0.00           O  
HETATM   17  C14 UNL     1       7.163  -0.695   1.188  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.476   0.373   0.676  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.201   0.796   0.363  1.00  0.00           C  
HETATM   20  H1  UNL     1      -3.291   2.925  -1.402  1.00  0.00           H  
HETATM   21  H2  UNL     1      -2.966   1.452  -2.502  1.00  0.00           H  
HETATM   22  H3  UNL     1      -2.102   2.973  -2.694  1.00  0.00           H  
HETATM   23  H4  UNL     1      -1.296   2.702  -0.248  1.00  0.00           H  
HETATM   24  H5  UNL     1      -0.477   2.024  -1.644  1.00  0.00           H  
HETATM   25  H6  UNL     1      -2.076  -0.820   0.862  1.00  0.00           H  
HETATM   26  H7  UNL     1      -2.450   0.838   1.297  1.00  0.00           H  
HETATM   27  H8  UNL     1      -4.187   0.959  -0.524  1.00  0.00           H  
HETATM   28  H9  UNL     1      -3.661  -0.696  -1.093  1.00  0.00           H  
HETATM   29  H10 UNL     1      -5.702  -0.744   0.244  1.00  0.00           H  
HETATM   30  H11 UNL     1      -4.380  -1.585   1.058  1.00  0.00           H  
HETATM   31  H12 UNL     1      -3.927   0.306   2.529  1.00  0.00           H  
HETATM   32  H13 UNL     1      -5.163   1.330   1.757  1.00  0.00           H  
HETATM   33  H14 UNL     1      -6.307  -0.989   2.334  1.00  0.00           H  
HETATM   34  H15 UNL     1       0.083   0.020   0.887  1.00  0.00           H  
HETATM   35  H16 UNL     1       0.629  -2.057  -0.129  1.00  0.00           H  
HETATM   36  H17 UNL     1      -0.061  -1.521  -1.771  1.00  0.00           H  
HETATM   37  H18 UNL     1      -1.106  -1.860  -0.403  1.00  0.00           H  
HETATM   38  H19 UNL     1       1.034   1.766  -0.469  1.00  0.00           H  
HETATM   39  H20 UNL     1       0.921   0.658  -1.961  1.00  0.00           H  
HETATM   40  H21 UNL     1       2.311  -1.484  -1.938  1.00  0.00           H  
HETATM   41  H22 UNL     1       4.569  -2.253  -1.399  1.00  0.00           H  
HETATM   42  H23 UNL     1       8.203  -0.809   0.790  1.00  0.00           H  
HETATM   43  H24 UNL     1       6.981   0.358   1.441  1.00  0.00           H  
HETATM   44  H25 UNL     1       7.170  -1.253   2.155  1.00  0.00           H  
HETATM   45  H26 UNL     1       5.077   0.925   1.431  1.00  0.00           H  
HETATM   46  H27 UNL     1       2.812   1.674   0.873  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4    9
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8   33
CONECT    9   10   11   34
CONECT   10   35   36   37
CONECT   11   12   38   39
CONECT   12   13   13   19
CONECT   13   14   40
CONECT   14   15   15   41
CONECT   15   16   18
CONECT   16   17
CONECT   17   42   43   44
CONECT   18   19   19   45
CONECT   19   46
END

HMDB0254390
     RDKit          3D
Mebeverine alcohol
 46 46  0  0  0  0  0  0  0  0999 V2000
   -2.5405    2.2710   -1.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167    1.8864   -0.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717    0.5788   -0.5059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3678    0.1395    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328   -0.0272   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7429   -0.5931    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8938    0.2940    1.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8523   -0.2810    2.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007    0.0161   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271   -1.4410   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0363    0.7370   -0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739    0.1833   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -0.9247   -1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537   -1.3791   -0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703   -0.7295    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2395   -1.2279    0.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1625   -0.6952    1.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4762    0.3726    0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2012    0.7957    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2908    2.9255   -1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9659    1.4523   -2.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024    2.9728   -2.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2956    2.7016   -0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4767    2.0239   -1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0763   -0.8195    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505    0.8381    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1868    0.9593   -0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6608   -0.6955   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7023   -0.7437    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3795   -1.5852    1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9267    0.3065    2.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1629    1.3301    1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3066   -0.9895    2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0827    0.0201    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -2.0567   -0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0607   -1.5211   -1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060   -1.8600   -0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336    1.7661   -0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208    0.6578   -1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105   -1.4843   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5693   -2.2529   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2034   -0.8090    0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9811    0.3583    1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1704   -1.2533    2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774    0.9253    1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115    1.6744    0.8734 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
  3  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
MEBOH	HMDB

Chemical Formula

C₁₆H₂₇NO₂

Average Molecular Weight

265.397

Monoisotopic Molecular Weight

265.204179113

IUPAC Name

4-{ethyl[1-(4-methoxyphenyl)propan-2-yl]amino}butan-1-ol

Traditional Name

4-{ethyl[1-(4-methoxyphenyl)propan-2-yl]amino}butan-1-ol

CAS Registry Number

Not Available

SMILES

CCN(CCCCO)C(C)CC1=CC=C(OC)C=C1

InChI Identifier

InChI=1S/C16H27NO2/c1-4-17(11-5-6-12-18)14(2)13-15-7-9-16(19-3)10-8-15/h7-10,14,18H,4-6,11-13H2,1-3H3

InChI Key

ZGZAPRVKIAFOPL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Amphetamines and derivatives

Alternative Parents

Substituents

Amphetamine or derivatives
Phenylpropane
Anisole
Phenol ether
Phenoxy compound
Methoxybenzene
Aralkylamine
Alkyl aryl ether
Tertiary aliphatic amine
Tertiary amine
Alkanolamine
Ether
Primary alcohol
Organooxygen compound
Organonitrogen compound
Alcohol
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen 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)

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	3.25	ALOGPS
logP	2.71	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	15.97	ChemAxon
pKa (Strongest Basic)	10.01	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	32.7 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	80.79 m³·mol⁻¹	ChemAxon
Polarizability	32.05 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	164.852	30932474
DeepCCS	[M-H]-	162.494	30932474
DeepCCS	[M-2H]-	195.38	30932474
DeepCCS	[M+Na]+	170.945	30932474
AllCCS	[M+H]+	168.2	32859911
AllCCS	[M+H-H2O]+	164.9	32859911
AllCCS	[M+NH4]+	171.3	32859911
AllCCS	[M+Na]+	172.2	32859911
AllCCS	[M-H]-	169.5	32859911
AllCCS	[M+Na-2H]-	170.3	32859911
AllCCS	[M+HCOO]-	171.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mebeverine alcohol	CCN(CCCCO)C(C)CC1=CC=C(OC)C=C1	3061.6	Standard polar	33892256
Mebeverine alcohol	CCN(CCCCO)C(C)CC1=CC=C(OC)C=C1	2035.4	Standard non polar	33892256
Mebeverine alcohol	CCN(CCCCO)C(C)CC1=CC=C(OC)C=C1	2040.6	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 alcohol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ffd-6930000000-15fef881880c50d9e84c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mebeverine alcohol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mebeverine alcohol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mebeverine alcohol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	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 - Mebeverine alcohol 10V, Negative-QTOF	splash10-03di-0090000000-862a778e3a9bb3fa031c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mebeverine alcohol 20V, Negative-QTOF	splash10-03di-0690000000-1a70930a4f749d526deb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mebeverine alcohol 40V, Negative-QTOF	splash10-05fr-6920000000-54e50e4719d8efef5f68	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mebeverine alcohol 10V, Positive-QTOF	splash10-014i-0590000000-1bc7cdd36b2a50b2abb1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mebeverine alcohol 20V, Positive-QTOF	splash10-014j-1980000000-10058bde07e297adc030	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mebeverine alcohol 40V, Positive-QTOF	splash10-00fv-6920000000-580b58feefd0a28e95f8	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24825

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

26649

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 alcohol (HMDB0254390)

MOL for HMDB0254390 (Mebeverine alcohol)

3D MOL for HMDB0254390 (Mebeverine alcohol)

3D SDF for HMDB0254390 (Mebeverine alcohol)

3D-SDF for HMDB0254390 (Mebeverine alcohol)

PDB for HMDB0254390 (Mebeverine alcohol)

3D PDB for HMDB0254390 (Mebeverine alcohol)

SMILES for HMDB0254390 (Mebeverine alcohol)

INCHI for HMDB0254390 (Mebeverine alcohol)

Structure for HMDB0254390 (Mebeverine alcohol)

3D Structure for HMDB0254390 (Mebeverine alcohol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra