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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:05:27 UTC

Update Date

2021-09-26 23:08:52 UTC

HMDB ID

HMDB0254702

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Mibefradil

Description

Mibefradil belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. Based on a literature review a significant number of articles have been published on Mibefradil. This compound has been identified in human blood as reported by (PMID: 31557052 ). Mibefradil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mibefradil 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


  Mrv1652309112116052D          

 36 39  0  0  0  0            999 V2000
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   -3.1880   -4.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251   -5.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635   -4.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1517   -5.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END

HMDB0254702
     RDKit          3D
Mibefradil
 74 77  0  0  0  0  0  0  0  0999 V2000
   -4.5835    4.8396    1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1737    4.1653    0.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112116052D          

 36 39  0  0  0  0            999 V2000
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 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 17 25  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  6 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
  5 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254702

> <DATABASE_NAME>
hmdb

> <SMILES>
COCC(=O)OC1(CCN(C)CCCC2=NC3=CC=CC=C3N2)CCC2=C(C=CC(F)=C2)C1C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)

> <INCHI_KEY>
HBNPJJILLOYFJU-UHFFFAOYSA-N

> <FORMULA>
C29H38FN3O3

> <MOLECULAR_WEIGHT>
495.639

> <EXACT_MASS>
495.289720259

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
55.22740440518948

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-{[3-(1H-1,3-benzodiazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl 2-methoxyacetate

> <ALOGPS_LOGP>
5.34

> <JCHEM_LOGP>
5.156992555666666

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.543807891587726

> <JCHEM_PKA_STRONGEST_BASIC>
9.824900801073062

> <JCHEM_POLAR_SURFACE_AREA>
67.45

> <JCHEM_REFRACTIVITY>
139.7308

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-{[3-(1H-1,3-benzodiazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-isopropyl-3,4-dihydro-1H-naphthalen-2-yl methoxyacetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254702
     RDKit          3D
Mibefradil
 74 77  0  0  0  0  0  0  0  0999 V2000
   -4.5835    4.8396    1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1737    4.1653    0.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3460    3.4789   -0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731    2.3909   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706    2.0763    1.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6750    1.6675   -0.9275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8649    0.6156   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324    0.9710    0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0315    2.0911    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449    2.4879    1.3282 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424    3.5954    0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510    1.5443    2.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6881    0.7929    1.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993   -0.0883    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8575   -0.7158    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7868   -0.1998   -0.7561 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8667   -0.9985   -0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0816   -0.9299   -1.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0457   -1.9126   -1.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7572   -2.9712   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5350   -3.0220    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5774   -2.0497    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3388   -1.8468    0.5594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561    0.1612   -1.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4162   -1.1590   -1.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891   -2.0012   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1156   -3.1573   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938   -4.0064    0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970   -5.1300    1.0636 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6296   -3.7113    1.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3721   -2.5770    1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9989   -1.7261    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958   -0.5204   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0279   -0.7056   -0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9254   -1.0321   -2.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9750   -1.6710   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0191    4.2085    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3974    5.3758    1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8565    5.5961    0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544    4.2019   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9896    3.0295   -1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225    0.0587    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4738    1.1065    1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5957    1.9135   -0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6132    3.0246   -0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5601    3.7551    1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302    4.5114    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8591    3.5137   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8859    2.0735    3.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247    0.7755    2.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    1.4468    1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0509    0.1149    2.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2219    0.3550   -0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281   -0.9434    0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972   -0.0905   -2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9960   -1.9066   -1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4949   -3.7445   -0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3072   -3.8626    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8474   -2.4701    1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990    0.9816   -1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973    0.2029   -2.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059   -1.1249   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6753   -1.7289   -2.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637   -3.3698   -0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142   -4.3897    2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2559   -2.3309    1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1276   -0.1636    0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5960    0.2786   -0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9616   -0.1573   -2.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9029   -1.5777   -2.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0850   -1.6664   -2.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5733   -2.7007   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9526   -1.7274   -0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2331   -1.3151    0.8896 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
  7 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 33  7  1  0
 23 15  1  0
 32 26  1  0
 22 17  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 11 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 27 64  1  0
 30 65  1  0
 31 66  1  0
 33 67  1  0
 34 68  1  0
 35 69  1  0
 35 70  1  0
 35 71  1  0
 36 72  1  0
 36 73  1  0
 36 74  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      -6.674  -6.696   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.951  -8.056   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.767  -9.362   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.412  -8.109   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.689  -9.469   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.150  -9.523   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -8.217   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.057  -6.857   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.596  -6.803   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.596  -5.263   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.262  -4.493   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -0.928  -5.263   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -0.928  -6.803   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.405  -4.493   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.739  -5.263   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.073  -4.493   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.406  -5.263   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       5.813  -4.637   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       6.844  -5.782   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.384  -5.782   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.154  -7.115   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.384  -8.449   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.844  -8.449   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.074  -7.115   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       4.567  -6.795   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      -4.872  -5.942   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.765  -4.406   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.042  -3.545   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.381  -3.731   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.273  -2.195   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.889  -1.520   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.427 -10.883   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.243 -12.189   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.782 -12.135   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.505 -10.775   0.000  0.00  0.00           C+0
HETATM   36  F   UNK     0      -1.520 -13.548   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6   35                                                  
CONECT    6    5    7   32                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10   26                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19   25                                                  
CONECT   25   24   17                                                       
CONECT   26    9   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32    6   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34    5                                                       
CONECT   36   33                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0254702
HETATM    1  C1  UNL     1      -4.584   4.840   1.063  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.174   4.165   0.027  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.346   3.479  -0.808  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.573   2.391  -0.161  1.00  0.00           C  
HETATM    5  O2  UNL     1      -3.671   2.076   1.029  1.00  0.00           O  
HETATM    6  O3  UNL     1      -2.675   1.668  -0.928  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.865   0.616  -0.519  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.932   0.971   0.609  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.031   2.091   0.267  1.00  0.00           C  
HETATM   10  N1  UNL     1       0.845   2.488   1.328  1.00  0.00           N  
HETATM   11  C7  UNL     1       1.642   3.595   0.833  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.551   1.544   2.065  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.688   0.793   1.509  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.499  -0.088   0.343  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.858  -0.716   0.060  1.00  0.00           C  
HETATM   16  N2  UNL     1       4.787  -0.200  -0.756  1.00  0.00           N  
HETATM   17  C12 UNL     1       5.867  -0.999  -0.783  1.00  0.00           C  
HETATM   18  C13 UNL     1       7.082  -0.930  -1.451  1.00  0.00           C  
HETATM   19  C14 UNL     1       8.046  -1.913  -1.297  1.00  0.00           C  
HETATM   20  C15 UNL     1       7.757  -2.971  -0.451  1.00  0.00           C  
HETATM   21  C16 UNL     1       6.535  -3.022   0.209  1.00  0.00           C  
HETATM   22  C17 UNL     1       5.577  -2.050   0.059  1.00  0.00           C  
HETATM   23  N3  UNL     1       4.339  -1.847   0.559  1.00  0.00           N  
HETATM   24  C18 UNL     1      -1.056   0.161  -1.692  1.00  0.00           C  
HETATM   25  C19 UNL     1      -0.416  -1.159  -1.635  1.00  0.00           C  
HETATM   26  C20 UNL     1      -0.889  -2.001  -0.536  1.00  0.00           C  
HETATM   27  C21 UNL     1      -0.116  -3.157  -0.267  1.00  0.00           C  
HETATM   28  C22 UNL     1      -0.494  -4.006   0.748  1.00  0.00           C  
HETATM   29  F1  UNL     1       0.197  -5.130   1.064  1.00  0.00           F  
HETATM   30  C23 UNL     1      -1.630  -3.711   1.490  1.00  0.00           C  
HETATM   31  C24 UNL     1      -2.372  -2.577   1.213  1.00  0.00           C  
HETATM   32  C25 UNL     1      -1.999  -1.726   0.201  1.00  0.00           C  
HETATM   33  C26 UNL     1      -2.796  -0.520  -0.070  1.00  0.00           C  
HETATM   34  C27 UNL     1      -4.028  -0.706  -0.845  1.00  0.00           C  
HETATM   35  C28 UNL     1      -3.925  -1.032  -2.295  1.00  0.00           C  
HETATM   36  C29 UNL     1      -4.975  -1.671  -0.124  1.00  0.00           C  
HETATM   37  H1  UNL     1      -4.019   4.209   1.761  1.00  0.00           H  
HETATM   38  H2  UNL     1      -5.397   5.376   1.608  1.00  0.00           H  
HETATM   39  H3  UNL     1      -3.857   5.596   0.660  1.00  0.00           H  
HETATM   40  H4  UNL     1      -3.654   4.202  -1.312  1.00  0.00           H  
HETATM   41  H5  UNL     1      -4.990   3.030  -1.617  1.00  0.00           H  
HETATM   42  H6  UNL     1      -0.323   0.059   0.784  1.00  0.00           H  
HETATM   43  H7  UNL     1      -1.474   1.106   1.575  1.00  0.00           H  
HETATM   44  H8  UNL     1       0.596   1.914  -0.613  1.00  0.00           H  
HETATM   45  H9  UNL     1      -0.613   3.025  -0.028  1.00  0.00           H  
HETATM   46  H10 UNL     1       2.560   3.755   1.440  1.00  0.00           H  
HETATM   47  H11 UNL     1       1.030   4.511   0.960  1.00  0.00           H  
HETATM   48  H12 UNL     1       1.859   3.514  -0.253  1.00  0.00           H  
HETATM   49  H13 UNL     1       1.886   2.074   3.030  1.00  0.00           H  
HETATM   50  H14 UNL     1       0.825   0.775   2.510  1.00  0.00           H  
HETATM   51  H15 UNL     1       3.608   1.447   1.361  1.00  0.00           H  
HETATM   52  H16 UNL     1       3.051   0.115   2.356  1.00  0.00           H  
HETATM   53  H17 UNL     1       2.222   0.355  -0.607  1.00  0.00           H  
HETATM   54  H18 UNL     1       1.828  -0.943   0.569  1.00  0.00           H  
HETATM   55  H19 UNL     1       7.297  -0.090  -2.115  1.00  0.00           H  
HETATM   56  H20 UNL     1       8.996  -1.907  -1.788  1.00  0.00           H  
HETATM   57  H21 UNL     1       8.495  -3.745  -0.319  1.00  0.00           H  
HETATM   58  H22 UNL     1       6.307  -3.863   0.881  1.00  0.00           H  
HETATM   59  H23 UNL     1       3.847  -2.470   1.222  1.00  0.00           H  
HETATM   60  H24 UNL     1      -0.299   0.982  -1.943  1.00  0.00           H  
HETATM   61  H25 UNL     1      -1.697   0.203  -2.623  1.00  0.00           H  
HETATM   62  H26 UNL     1       0.706  -1.125  -1.688  1.00  0.00           H  
HETATM   63  H27 UNL     1      -0.675  -1.729  -2.583  1.00  0.00           H  
HETATM   64  H28 UNL     1       0.764  -3.370  -0.854  1.00  0.00           H  
HETATM   65  H29 UNL     1      -1.914  -4.390   2.285  1.00  0.00           H  
HETATM   66  H30 UNL     1      -3.256  -2.331   1.783  1.00  0.00           H  
HETATM   67  H31 UNL     1      -3.128  -0.164   0.968  1.00  0.00           H  
HETATM   68  H32 UNL     1      -4.596   0.279  -0.801  1.00  0.00           H  
HETATM   69  H33 UNL     1      -3.962  -0.157  -2.980  1.00  0.00           H  
HETATM   70  H34 UNL     1      -4.903  -1.578  -2.555  1.00  0.00           H  
HETATM   71  H35 UNL     1      -3.085  -1.666  -2.593  1.00  0.00           H  
HETATM   72  H36 UNL     1      -4.573  -2.701  -0.166  1.00  0.00           H  
HETATM   73  H37 UNL     1      -5.953  -1.727  -0.678  1.00  0.00           H  
HETATM   74  H38 UNL     1      -5.233  -1.315   0.890  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3
CONECT    3    4   40   41
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   24   33
CONECT    8    9   42   43
CONECT    9   10   44   45
CONECT   10   11   12
CONECT   11   46   47   48
CONECT   12   13   49   50
CONECT   13   14   51   52
CONECT   14   15   53   54
CONECT   15   16   16   23
CONECT   16   17
CONECT   17   18   18   22
CONECT   18   19   55
CONECT   19   20   20   56
CONECT   20   21   57
CONECT   21   22   22   58
CONECT   22   23
CONECT   23   59
CONECT   24   25   60   61
CONECT   25   26   62   63
CONECT   26   27   27   32
CONECT   27   28   64
CONECT   28   29   30   30
CONECT   30   31   65
CONECT   31   32   32   66
CONECT   32   33
CONECT   33   34   67
CONECT   34   35   36   68
CONECT   35   69   70   71
CONECT   36   72   73   74
END

HMDB0254702
     RDKit          3D
Mibefradil
 74 77  0  0  0  0  0  0  0  0999 V2000
   -4.5835    4.8396    1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1737    4.1653    0.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3460    3.4789   -0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731    2.3909   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706    2.0763    1.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6750    1.6675   -0.9275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8649    0.6156   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324    0.9710    0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0315    2.0911    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449    2.4879    1.3282 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424    3.5954    0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510    1.5443    2.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6881    0.7929    1.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993   -0.0883    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8575   -0.7158    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7868   -0.1998   -0.7561 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8667   -0.9985   -0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0816   -0.9299   -1.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0457   -1.9126   -1.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7572   -2.9712   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5350   -3.0220    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5774   -2.0497    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3388   -1.8468    0.5594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561    0.1612   -1.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4162   -1.1590   -1.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891   -2.0012   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1156   -3.1573   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938   -4.0064    0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970   -5.1300    1.0636 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6296   -3.7113    1.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3721   -2.5770    1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9989   -1.7261    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958   -0.5204   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0279   -0.7056   -0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9254   -1.0321   -2.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9750   -1.6710   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0191    4.2085    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3974    5.3758    1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8565    5.5961    0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544    4.2019   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9896    3.0295   -1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225    0.0587    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4738    1.1065    1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5957    1.9135   -0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6132    3.0246   -0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5601    3.7551    1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302    4.5114    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8591    3.5137   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8859    2.0735    3.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247    0.7755    2.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    1.4468    1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0509    0.1149    2.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2219    0.3550   -0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281   -0.9434    0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972   -0.0905   -2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9960   -1.9066   -1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4949   -3.7445   -0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3072   -3.8626    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8474   -2.4701    1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990    0.9816   -1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973    0.2029   -2.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059   -1.1249   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6753   -1.7289   -2.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637   -3.3698   -0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142   -4.3897    2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2559   -2.3309    1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1276   -0.1636    0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5960    0.2786   -0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9616   -0.1573   -2.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9029   -1.5777   -2.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0850   -1.6664   -2.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5733   -2.7007   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9526   -1.7274   -0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2331   -1.3151    0.8896 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
  7 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 33  7  1  0
 23 15  1  0
 32 26  1  0
 22 17  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 11 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 27 64  1  0
 30 65  1  0
 31 66  1  0
 33 67  1  0
 34 68  1  0
 35 69  1  0
 35 70  1  0
 35 71  1  0
 36 72  1  0
 36 73  1  0
 36 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(2-{[3-(1H-1,3-benzodiazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl 2-methoxyacetic acid	HMDB

Chemical Formula

C₂₉H₃₈FN₃O₃

Average Molecular Weight

495.639

Monoisotopic Molecular Weight

495.289720259

IUPAC Name

2-(2-{[3-(1H-1,3-benzodiazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl 2-methoxyacetate

Traditional Name

2-(2-{[3-(1H-1,3-benzodiazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-isopropyl-3,4-dihydro-1H-naphthalen-2-yl methoxyacetate

CAS Registry Number

Not Available

SMILES

COCC(=O)OC1(CCN(C)CCCC2=NC3=CC=CC=C3N2)CCC2=C(C=CC(F)=C2)C1C(C)C

InChI Identifier

InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)

InChI Key

HBNPJJILLOYFJU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Tetralins

Sub Class

Not Available

Direct Parent

Tetralins

Alternative Parents

Substituents

Tetralin
Benzimidazole
Aralkylamine
Aryl fluoride
Aryl halide
Imidazole
Azole
Heteroaromatic compound
Amino acid or derivatives
Carboxylic acid ester
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Azacycle
Dialkyl ether
Organoheterocyclic compound
Amine
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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	5.34	ALOGPS
logP	5.16	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	12.54	ChemAxon
pKa (Strongest Basic)	9.82	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	67.45 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	139.73 m³·mol⁻¹	ChemAxon
Polarizability	55.23 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	222.72	30932474
DeepCCS	[M-H]-	220.362	30932474
DeepCCS	[M-2H]-	253.248	30932474
DeepCCS	[M+Na]+	228.813	30932474
AllCCS	[M+H]+	221.8	32859911
AllCCS	[M+H-H2O]+	220.2	32859911
AllCCS	[M+NH4]+	223.4	32859911
AllCCS	[M+Na]+	223.8	32859911
AllCCS	[M-H]-	212.6	32859911
AllCCS	[M+Na-2H]-	214.1	32859911
AllCCS	[M+HCOO]-	215.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.093 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.87 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	899.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	170.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	190.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	173.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	90.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	420.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	390.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	937.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	847.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	285.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	735.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	247.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	324.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	311.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	448.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	26.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mibefradil	COCC(=O)OC1(CCN(C)CCCC2=NC3=CC=CC=C3N2)CCC2=C(C=CC(F)=C2)C1C(C)C	4411.7	Standard polar	33892256
Mibefradil	COCC(=O)OC1(CCN(C)CCCC2=NC3=CC=CC=C3N2)CCC2=C(C=CC(F)=C2)C1C(C)C	3053.0	Standard non polar	33892256
Mibefradil	COCC(=O)OC1(CCN(C)CCCC2=NC3=CC=CC=C3N2)CCC2=C(C=CC(F)=C2)C1C(C)C	3546.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mibefradil,1TMS,isomer #1	COCC(=O)OC1(CCN(C)CCCC2=NC3=CC=CC=C3N2[Si](C)(C)C)CCC2=CC(F)=CC=C2C1C(C)C	3734.4	Semi standard non polar	33892256
Mibefradil,1TMS,isomer #1	COCC(=O)OC1(CCN(C)CCCC2=NC3=CC=CC=C3N2[Si](C)(C)C)CCC2=CC(F)=CC=C2C1C(C)C	3473.0	Standard non polar	33892256
Mibefradil,1TMS,isomer #1	COCC(=O)OC1(CCN(C)CCCC2=NC3=CC=CC=C3N2[Si](C)(C)C)CCC2=CC(F)=CC=C2C1C(C)C	4354.2	Standard polar	33892256
Mibefradil,1TBDMS,isomer #1	COCC(=O)OC1(CCN(C)CCCC2=NC3=CC=CC=C3N2[Si](C)(C)C(C)(C)C)CCC2=CC(F)=CC=C2C1C(C)C	3882.3	Semi standard non polar	33892256
Mibefradil,1TBDMS,isomer #1	COCC(=O)OC1(CCN(C)CCCC2=NC3=CC=CC=C3N2[Si](C)(C)C(C)(C)C)CCC2=CC(F)=CC=C2C1C(C)C	3662.6	Standard non polar	33892256
Mibefradil,1TBDMS,isomer #1	COCC(=O)OC1(CCN(C)CCCC2=NC3=CC=CC=C3N2[Si](C)(C)C(C)(C)C)CCC2=CC(F)=CC=C2C1C(C)C	4393.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mibefradil GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ir4-7941300000-ebef7b63ad2f6ec01b19	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mibefradil 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 - Mibefradil 10V, Negative-QTOF	splash10-0f6x-0000900000-00a0ecc7aa8761d9deee	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mibefradil 20V, Negative-QTOF	splash10-0079-8400900000-223e5eb27de7882b5006	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mibefradil 40V, Negative-QTOF	splash10-014r-2950200000-59df602fd6b03dfab050	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mibefradil 10V, Positive-QTOF	splash10-0002-0000900000-68893b8d8691cccef03a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mibefradil 20V, Positive-QTOF	splash10-0zfr-0381900000-14222af9e72cc67d699d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mibefradil 40V, Positive-QTOF	splash10-053r-3922000000-04d6949737bcf54cfa42	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

4400238

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Mibefradil

METLIN ID

Not Available

PubChem Compound

5230270

PDB ID

Not Available

ChEBI ID

94386

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 ]

Enzymes

Enzyme Details

1. Voltage-dependent T-type calcium channel subunit alpha-1G

General function:: Involved in ion channel activity
Specific function:: Voltage-sensitive calcium channels (VSCC) mediate the entry of calcium ions into excitable cells and are also involved in a variety of calcium-dependent processes, including muscle contraction, hormone or neurotransmitter release, gene expression, cell motility, cell division and cell death. The isoform alpha-1G gives rise to T-type calcium currents. T-type calcium channels belong to the "low-voltage activated (LVA)" group and are strongly blocked by mibefradil. A particularity of this type of channels is an opening at quite negative potentials and a voltage-dependent inactivation. T-type channels serve pacemaking functions in both central neurons and cardiac nodal cells and support calcium signaling in secretory cells and vascular smooth muscle. They may also be involved in the modulation of firing patterns of neurons which is important for information processing as well as in cell growth processes
Gene Name:: CACNA1G
Uniprot ID:: O43497
Molecular weight:: 262468.6

Enzyme Details

2. Voltage-dependent T-type calcium channel subunit alpha-1I

General function:: Involved in ion channel activity
Specific function:: Voltage-sensitive calcium channels (VSCC) mediate the entry of calcium ions into excitable cells and are also involved in a variety of calcium-dependent processes, including muscle contraction, hormone or neurotransmitter release, gene expression, cell motility, cell division and cell death. Isoform alpha-1I gives rise to T-type calcium currents. T-type calcium channels belong to the "low-voltage activated (LVA)" group and are strongly blocked by nickel and mibefradil. A particularity of this type of channels is an opening at quite negative potentials, and a voltage-dependent inactivation. T-type channels serve pacemaking functions in both central neurons and cardiac nodal cells and support calcium signaling in secretory cells and vascular smooth muscle. They may also be involved in the modulation of firing patterns of neurons which is important for information processing as well as in cell growth processes. Gates in voltage ranges similar to, but higher than alpha 1G or alpha 1H
Gene Name:: CACNA1I
Uniprot ID:: Q9P0X4
Molecular weight:: 245100.8

Showing metabocard for Mibefradil (HMDB0254702)

MOL for HMDB0254702 (Mibefradil)

3D MOL for HMDB0254702 (Mibefradil)

3D SDF for HMDB0254702 (Mibefradil)

3D-SDF for HMDB0254702 (Mibefradil)

PDB for HMDB0254702 (Mibefradil)

3D PDB for HMDB0254702 (Mibefradil)

SMILES for HMDB0254702 (Mibefradil)

INCHI for HMDB0254702 (Mibefradil)

Structure for HMDB0254702 (Mibefradil)

3D Structure for HMDB0254702 (Mibefradil)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes