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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:45:28 UTC

Update Date

2022-11-23 22:29:16 UTC

HMDB ID

HMDB0254446

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Meobentine

Description

Meobentine, also known as rythmatine, belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Based on a literature review a significant number of articles have been published on Meobentine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Meobentine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Meobentine 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

HMDB0254446
     RDKit          3D
MEOBENTINE
 32 32  0  0  0  0  0  0  0  0999 V2000
   -4.7837    1.7935    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3433    1.6583    0.4196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7784    0.4917    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5197   -0.6923    0.2927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2644   -1.8984    1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394    0.5155    0.5249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710   -0.1670   -0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724   -0.1203   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745    0.5131    0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552    0.4958    0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801   -0.1770   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0585   -0.2426   -0.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8264    0.3895    0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870   -0.8149   -1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292   -0.7954   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1542    1.5018   -0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0569    2.8333    0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2238    1.0997    1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3216   -0.7106   -0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2350   -2.2767    1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832   -2.7273    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143   -1.7346    1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930    1.0579    1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793   -1.2457   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    0.2274   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380    1.0369    1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5222    0.9957    1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7506    1.4964    0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8612    0.0192    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3785    0.1574    1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5320   -1.3552   -1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325   -1.3251   -2.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
 10 27  1  0
 13 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  0
M  END

  Mrv1652309112115452D          

 15 15  0  0  0  0            999 V2000
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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  2  0  0  0  0
  4  5  1  4  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254446

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(NCC1=CC=C(OC)C=C1)=NC

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N3O/c1-12-11(13-2)14-8-9-4-6-10(15-3)7-5-9/h4-7H,8H2,1-3H3,(H2,12,13,14)

> <INCHI_KEY>
SPLVKBMIQSSFFN-UHFFFAOYSA-N

> <FORMULA>
C11H17N3O

> <MOLECULAR_WEIGHT>
207.277

> <EXACT_MASS>
207.137162179

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
23.71066875730628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-[(4-methoxyphenyl)methyl]-N,N''-dimethylguanidine

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
1.1088577003333335

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
12.117036640813682

> <JCHEM_POLAR_SURFACE_AREA>
45.650000000000006

> <JCHEM_REFRACTIVITY>
60.9656

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-[(4-methoxyphenyl)methyl]-N,N''-dimethylguanidine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254446
     RDKit          3D
MEOBENTINE
 32 32  0  0  0  0  0  0  0  0999 V2000
   -4.7837    1.7935    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3433    1.6583    0.4196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7784    0.4917    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5197   -0.6923    0.2927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2644   -1.8984    1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394    0.5155    0.5249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710   -0.1670   -0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724   -0.1203   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745    0.5131    0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552    0.4958    0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801   -0.1770   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0585   -0.2426   -0.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8264    0.3895    0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870   -0.8149   -1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292   -0.7954   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1542    1.5018   -0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0569    2.8333    0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2238    1.0997    1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3216   -0.7106   -0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2350   -2.2767    1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832   -2.7273    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143   -1.7346    1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930    1.0579    1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793   -1.2457   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    0.2274   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380    1.0369    1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5222    0.9957    1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7506    1.4964    0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8612    0.0192    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3785    0.1574    1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5320   -1.3552   -1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325   -1.3251   -2.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
 10 27  1  0
 13 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  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       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.334   6.930   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -1.334   6.930   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.000   4.620   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0254446
HETATM    1  C1  UNL     1      -4.784   1.794   0.311  1.00  0.00           C  
HETATM    2  N1  UNL     1      -3.343   1.658   0.420  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.778   0.492   0.409  1.00  0.00           C  
HETATM    4  N2  UNL     1      -3.520  -0.692   0.293  1.00  0.00           N  
HETATM    5  C3  UNL     1      -3.264  -1.898   1.034  1.00  0.00           C  
HETATM    6  N3  UNL     1      -1.339   0.515   0.525  1.00  0.00           N  
HETATM    7  C4  UNL     1      -0.571  -0.167  -0.444  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.872  -0.120  -0.294  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.575   0.513   0.689  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.955   0.496   0.740  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.680  -0.177  -0.222  1.00  0.00           C  
HETATM   12  O1  UNL     1       5.058  -0.243  -0.243  1.00  0.00           O  
HETATM   13  C9  UNL     1       5.826   0.389   0.742  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.987  -0.815  -1.211  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.629  -0.795  -1.258  1.00  0.00           C  
HETATM   16  H1  UNL     1      -5.154   1.502  -0.680  1.00  0.00           H  
HETATM   17  H2  UNL     1      -5.057   2.833   0.514  1.00  0.00           H  
HETATM   18  H3  UNL     1      -5.224   1.100   1.050  1.00  0.00           H  
HETATM   19  H4  UNL     1      -4.322  -0.711  -0.381  1.00  0.00           H  
HETATM   20  H5  UNL     1      -4.235  -2.277   1.447  1.00  0.00           H  
HETATM   21  H6  UNL     1      -2.883  -2.727   0.392  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.614  -1.735   1.926  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.993   1.058   1.349  1.00  0.00           H  
HETATM   24  H9  UNL     1      -0.879  -1.246  -0.481  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.837   0.227  -1.467  1.00  0.00           H  
HETATM   26  H11 UNL     1       1.038   1.037   1.439  1.00  0.00           H  
HETATM   27  H12 UNL     1       3.522   0.996   1.516  1.00  0.00           H  
HETATM   28  H13 UNL     1       5.751   1.496   0.604  1.00  0.00           H  
HETATM   29  H14 UNL     1       6.861   0.019   0.703  1.00  0.00           H  
HETATM   30  H15 UNL     1       5.378   0.157   1.727  1.00  0.00           H  
HETATM   31  H16 UNL     1       3.532  -1.355  -1.986  1.00  0.00           H  
HETATM   32  H17 UNL     1       1.133  -1.325  -2.075  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3
CONECT    3    4    6
CONECT    4    5   19
CONECT    5   20   21   22
CONECT    6    7   23
CONECT    7    8   24   25
CONECT    8    9    9   15
CONECT    9   10   26
CONECT   10   11   11   27
CONECT   11   12   14
CONECT   12   13
CONECT   13   28   29   30
CONECT   14   15   15   31
CONECT   15   32
END

HMDB0254446
     RDKit          3D
MEOBENTINE
 32 32  0  0  0  0  0  0  0  0999 V2000
   -4.7837    1.7935    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3433    1.6583    0.4196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7784    0.4917    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5197   -0.6923    0.2927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2644   -1.8984    1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394    0.5155    0.5249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710   -0.1670   -0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724   -0.1203   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745    0.5131    0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552    0.4958    0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801   -0.1770   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0585   -0.2426   -0.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8264    0.3895    0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870   -0.8149   -1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292   -0.7954   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1542    1.5018   -0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0569    2.8333    0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2238    1.0997    1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3216   -0.7106   -0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2350   -2.2767    1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832   -2.7273    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143   -1.7346    1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930    1.0579    1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793   -1.2457   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    0.2274   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380    1.0369    1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5222    0.9957    1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7506    1.4964    0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8612    0.0192    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3785    0.1574    1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5320   -1.3552   -1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325   -1.3251   -2.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
 10 27  1  0
 13 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Rythmatine	HMDB
Bis(N-4-methoxybenzyl-n',n''-dimethylguanidine)sulphate	HMDB
Meobentine sulfate	HMDB
Meobentine sulfate (2:1)	HMDB
Meobentine sulphate	HMDB

Chemical Formula

C₁₁H₁₇N₃O

Average Molecular Weight

207.277

Monoisotopic Molecular Weight

207.137162179

IUPAC Name

N'-[(4-methoxyphenyl)methyl]-N,N''-dimethylguanidine

Traditional Name

N'-[(4-methoxyphenyl)methyl]-N,N''-dimethylguanidine

CAS Registry Number

Not Available

SMILES

CNC(NCC1=CC=C(OC)C=C1)=NC

InChI Identifier

InChI=1S/C11H17N3O/c1-12-11(13-2)14-8-9-4-6-10(15-3)7-5-9/h4-7H,8H2,1-3H3,(H2,12,13,14)

InChI Key

SPLVKBMIQSSFFN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Anisole
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Guanidine
Ether
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organonitrogen compound
Imine
Hydrocarbon derivative
Organic nitrogen compound
Organooxygen compound
Organic oxygen compound
Organopnictogen 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	1.57	ALOGPS
logP	1.11	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Basic)	12.12	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	45.65 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	60.97 m³·mol⁻¹	ChemAxon
Polarizability	23.71 Å³	ChemAxon
Number of Rings	1	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]+	146.023	30932474
DeepCCS	[M-H]-	143.665	30932474
DeepCCS	[M-2H]-	178.886	30932474
DeepCCS	[M+Na]+	154.401	30932474
AllCCS	[M+H]+	148.3	32859911
AllCCS	[M+H-H2O]+	144.3	32859911
AllCCS	[M+NH4]+	151.9	32859911
AllCCS	[M+Na]+	153.0	32859911
AllCCS	[M-H]-	151.6	32859911
AllCCS	[M+Na-2H]-	152.4	32859911
AllCCS	[M+HCOO]-	153.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
MEOBENTINE	CNC(NCC1=CC=C(OC)C=C1)=NC	2775.4	Standard polar	33892256
MEOBENTINE	CNC(NCC1=CC=C(OC)C=C1)=NC	1802.2	Standard non polar	33892256
MEOBENTINE	CNC(NCC1=CC=C(OC)C=C1)=NC	1914.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
MEOBENTINE,1TMS,isomer #1	CN=C(NCC1=CC=C(OC)C=C1)N(C)[Si](C)(C)C	2048.0	Semi standard non polar	33892256
MEOBENTINE,1TMS,isomer #1	CN=C(NCC1=CC=C(OC)C=C1)N(C)[Si](C)(C)C	1867.7	Standard non polar	33892256
MEOBENTINE,1TMS,isomer #1	CN=C(NCC1=CC=C(OC)C=C1)N(C)[Si](C)(C)C	2801.5	Standard polar	33892256
MEOBENTINE,1TMS,isomer #2	CN=C(NC)N(CC1=CC=C(OC)C=C1)[Si](C)(C)C	1964.8	Semi standard non polar	33892256
MEOBENTINE,1TMS,isomer #2	CN=C(NC)N(CC1=CC=C(OC)C=C1)[Si](C)(C)C	1801.9	Standard non polar	33892256
MEOBENTINE,1TMS,isomer #2	CN=C(NC)N(CC1=CC=C(OC)C=C1)[Si](C)(C)C	2821.1	Standard polar	33892256
MEOBENTINE,2TMS,isomer #1	CN=C(N(C)[Si](C)(C)C)N(CC1=CC=C(OC)C=C1)[Si](C)(C)C	1962.2	Semi standard non polar	33892256
MEOBENTINE,2TMS,isomer #1	CN=C(N(C)[Si](C)(C)C)N(CC1=CC=C(OC)C=C1)[Si](C)(C)C	1931.4	Standard non polar	33892256
MEOBENTINE,2TMS,isomer #1	CN=C(N(C)[Si](C)(C)C)N(CC1=CC=C(OC)C=C1)[Si](C)(C)C	2491.6	Standard polar	33892256
MEOBENTINE,1TBDMS,isomer #1	CN=C(NCC1=CC=C(OC)C=C1)N(C)[Si](C)(C)C(C)(C)C	2235.9	Semi standard non polar	33892256
MEOBENTINE,1TBDMS,isomer #1	CN=C(NCC1=CC=C(OC)C=C1)N(C)[Si](C)(C)C(C)(C)C	2095.4	Standard non polar	33892256
MEOBENTINE,1TBDMS,isomer #1	CN=C(NCC1=CC=C(OC)C=C1)N(C)[Si](C)(C)C(C)(C)C	2872.8	Standard polar	33892256
MEOBENTINE,1TBDMS,isomer #2	CN=C(NC)N(CC1=CC=C(OC)C=C1)[Si](C)(C)C(C)(C)C	2182.5	Semi standard non polar	33892256
MEOBENTINE,1TBDMS,isomer #2	CN=C(NC)N(CC1=CC=C(OC)C=C1)[Si](C)(C)C(C)(C)C	2015.5	Standard non polar	33892256
MEOBENTINE,1TBDMS,isomer #2	CN=C(NC)N(CC1=CC=C(OC)C=C1)[Si](C)(C)C(C)(C)C	2877.8	Standard polar	33892256
MEOBENTINE,2TBDMS,isomer #1	CN=C(N(C)[Si](C)(C)C(C)(C)C)N(CC1=CC=C(OC)C=C1)[Si](C)(C)C(C)(C)C	2417.3	Semi standard non polar	33892256
MEOBENTINE,2TBDMS,isomer #1	CN=C(N(C)[Si](C)(C)C(C)(C)C)N(CC1=CC=C(OC)C=C1)[Si](C)(C)C(C)(C)C	2332.3	Standard non polar	33892256
MEOBENTINE,2TBDMS,isomer #1	CN=C(N(C)[Si](C)(C)C(C)(C)C)N(CC1=CC=C(OC)C=C1)[Si](C)(C)C(C)(C)C	2663.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Meobentine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-4900000000-78b4b75e6e0001f06163	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Meobentine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meobentine 10V, Positive-QTOF	splash10-0a4i-0290000000-275803a1f634d86a13ed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meobentine 20V, Positive-QTOF	splash10-00di-4910000000-c4793e7a0ba40dea5641	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meobentine 40V, Positive-QTOF	splash10-0096-9400000000-301f91e0a339312de408	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meobentine 10V, Negative-QTOF	splash10-0a4i-1090000000-48092d31cdddeea30d46	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meobentine 20V, Negative-QTOF	splash10-0a4i-9000000000-3fb19410cb5fbe5fec76	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meobentine 40V, Negative-QTOF	splash10-0a4i-9200000000-e144fc144366b1c9a304	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

39005

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42765

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 Meobentine (HMDB0254446)

MOL for HMDB0254446 (Meobentine)

3D MOL for HMDB0254446 (Meobentine)

3D SDF for HMDB0254446 (Meobentine)

3D-SDF for HMDB0254446 (Meobentine)

PDB for HMDB0254446 (Meobentine)

3D PDB for HMDB0254446 (Meobentine)

SMILES for HMDB0254446 (Meobentine)

INCHI for HMDB0254446 (Meobentine)

Structure for HMDB0254446 (Meobentine)

3D Structure for HMDB0254446 (Meobentine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra