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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:13:45 UTC

Update Date

2021-09-26 23:07:51 UTC

HMDB ID

HMDB0254083

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lidoflazine

Description

Lidoflazine, also known as angex, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Lidoflazine is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Lidoflazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lidoflazine 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


  Mrv1572004221604442D          

 36 39  0  0  0  0            999 V2000
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -5.3625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
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 35 21  1  0  0  0  0
 36 29  1  0  0  0  0
M  END

HMDB0254083
     RDKit          3D
Lidoflazine
 71 74  0  0  0  0  0  0  0  0999 V2000
    5.6455   -2.6644   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7105    1.9507    0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4048   -0.5096    1.1918 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2578   -0.0117    1.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722   -0.3199    2.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5996    0.8500    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3432   -0.5438    0.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
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 36 71  1  0
M  END


  Mrv1572004221604442D          

 36 39  0  0  0  0            999 V2000
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 22  2  0  0  0  0
 30 23  1  0  0  0  0
 31 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 29  2  0  0  0  0
 33 30  1  4  0  0  0
 34 16  1  0  0  0  0
 34 17  1  0  0  0  0
 34 18  1  0  0  0  0
 35 19  1  0  0  0  0
 35 20  1  0  0  0  0
 35 21  1  0  0  0  0
 36 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254083

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=CC(C)=C1N=C(O)CN1CCN(CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C30H35F2N3O/c1-22-5-3-6-23(2)30(22)33-29(36)21-35-19-17-34(18-20-35)16-4-7-28(24-8-12-26(31)13-9-24)25-10-14-27(32)15-11-25/h3,5-6,8-15,28H,4,7,16-21H2,1-2H3,(H,33,36)

> <INCHI_KEY>
ZBIAKUMOEKILTF-UHFFFAOYSA-N

> <FORMULA>
C30H35F2N3O

> <MOLECULAR_WEIGHT>
491.627

> <EXACT_MASS>
491.274819085

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
54.10412866410102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl}-N-(2,6-dimethylphenyl)ethanimidic acid

> <ALOGPS_LOGP>
5.21

> <JCHEM_LOGP>
4.634832344903594

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.922280864533284

> <JCHEM_PKA_STRONGEST_BASIC>
8.553779953959197

> <JCHEM_POLAR_SURFACE_AREA>
39.07

> <JCHEM_REFRACTIVITY>
144.88359999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.36e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
angex

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0254083
     RDKit          3D
Lidoflazine
 71 74  0  0  0  0  0  0  0  0999 V2000
    5.6455   -2.6644   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544   -1.3804   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1559   -1.2161   -1.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8174   -0.0174   -2.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6596    1.0110   -1.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8562    0.8365   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    1.9507    0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2005   -0.3525    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4048   -0.5096    1.1918 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2578   -0.0117    1.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722   -0.3199    2.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5996    0.8500    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2544    0.4971    0.1365 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450   -0.7120   -0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060   -0.7772   -1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3432   -0.5438    0.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.6284   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847    1.0411    0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615    0.0977    1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1164   -0.2675   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1282   -1.2165    0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4501   -2.3918   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4008   -3.2422    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0544   -2.9742    1.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9923   -3.8405    2.1067 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7535   -1.8209    2.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7916   -0.9540    1.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8676    0.8787   -0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1244    1.9962    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8268    3.0818   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2896    3.0708   -1.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9870    4.1340   -2.0268 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0509    1.9644   -2.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3362    0.8738   -1.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522   -0.3833    1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021    0.7823    1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9076   -3.4299   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608   -2.4157   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8861   -2.9986    0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2500   -2.0378   -2.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    0.1255   -3.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1663    1.9685   -1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6343    1.6281    1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9001    2.6526    0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6485    2.5515    0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208    0.2631    3.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1596    0.9599   -0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5756    1.8927    0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452   -1.6227   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673   -0.6723   -1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4586   -1.7679   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281   -0.0206   -1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4669    1.4760   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904    0.3616   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6070    1.3793    1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814    1.9857    0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6852   -0.8536    1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827    0.4943    1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004   -0.7911   -0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9372   -2.6073   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6055   -4.1365   -0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2345   -1.5682    3.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5638   -0.0287    2.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7850    2.0533    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0058    3.9361    0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4389    2.0145   -3.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1869    0.0513   -2.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3340   -0.3047    2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674   -1.2868    1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215    1.7490    0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486    0.9008    2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 20 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 16 35  1  0
 35 36  1  0
  8  2  1  0
 36 13  1  0
 27 21  1  0
 34 28  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 22 60  1  0
 23 61  1  0
 26 62  1  0
 27 63  1  0
 29 64  1  0
 30 65  1  0
 33 66  1  0
 34 67  1  0
 35 68  1  0
 35 69  1  0
 36 70  1  0
 36 71  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   31  F   UNK     0     -14.670 -10.010   0.000  0.00  0.00           F+0
HETATM   32  F   UNK     0      -9.336  -0.770   0.000  0.00  0.00           F+0
HETATM   33  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      -4.001  -6.930   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      -1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   36  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   23                                                            
CONECT    3    5    6                                                       
CONECT    4    7   16                                                       
CONECT    5    3   22                                                       
CONECT    6    3   23                                                       
CONECT    7    4   28                                                       
CONECT    8   12   24                                                       
CONECT    9   13   24                                                       
CONECT   10   14   25                                                       
CONECT   11   15   25                                                       
CONECT   12    8   26                                                       
CONECT   13    9   26                                                       
CONECT   14   10   27                                                       
CONECT   15   11   27                                                       
CONECT   16    4   34                                                       
CONECT   17   19   34                                                       
CONECT   18   20   34                                                       
CONECT   19   17   35                                                       
CONECT   20   18   35                                                       
CONECT   21   29   35                                                       
CONECT   22    1    5   30                                                  
CONECT   23    2    6   30                                                  
CONECT   24    8    9   28                                                  
CONECT   25   10   11   28                                                  
CONECT   26   12   13   31                                                  
CONECT   27   14   15   32                                                  
CONECT   28    7   24   25                                                  
CONECT   29   21   33   36                                                  
CONECT   30   22   23   33                                                  
CONECT   31   26                                                            
CONECT   32   27                                                            
CONECT   33   29   30                                                       
CONECT   34   16   17   18                                                  
CONECT   35   19   20   21                                                  
CONECT   36   29                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0254083
HETATM    1  C1  UNL     1       5.646  -2.664  -0.590  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.354  -1.380  -0.850  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.156  -1.216  -1.973  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.817  -0.017  -2.212  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.660   1.011  -1.303  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.856   0.836  -0.182  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.710   1.951   0.765  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.201  -0.352   0.054  1.00  0.00           C  
HETATM    9  N1  UNL     1       5.405  -0.510   1.192  1.00  0.00           N  
HETATM   10  C9  UNL     1       4.258  -0.012   1.431  1.00  0.00           C  
HETATM   11  O1  UNL     1       3.672  -0.320   2.645  1.00  0.00           O  
HETATM   12  C10 UNL     1       3.600   0.850   0.455  1.00  0.00           C  
HETATM   13  N2  UNL     1       2.254   0.497   0.137  1.00  0.00           N  
HETATM   14  C11 UNL     1       2.045  -0.712  -0.570  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.606  -0.777  -1.042  1.00  0.00           C  
HETATM   16  N3  UNL     1      -0.343  -0.544   0.007  1.00  0.00           N  
HETATM   17  C13 UNL     1      -1.122   0.628  -0.333  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.085   1.041   0.704  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.161   0.098   1.082  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.116  -0.267  -0.009  1.00  0.00           C  
HETATM   21  C17 UNL     1      -5.128  -1.217   0.557  1.00  0.00           C  
HETATM   22  C18 UNL     1      -5.450  -2.392  -0.096  1.00  0.00           C  
HETATM   23  C19 UNL     1      -6.401  -3.242   0.438  1.00  0.00           C  
HETATM   24  C20 UNL     1      -7.054  -2.974   1.606  1.00  0.00           C  
HETATM   25  F1  UNL     1      -7.992  -3.840   2.107  1.00  0.00           F  
HETATM   26  C21 UNL     1      -6.754  -1.821   2.269  1.00  0.00           C  
HETATM   27  C22 UNL     1      -5.792  -0.954   1.734  1.00  0.00           C  
HETATM   28  C23 UNL     1      -4.868   0.879  -0.536  1.00  0.00           C  
HETATM   29  C24 UNL     1      -5.124   1.996   0.241  1.00  0.00           C  
HETATM   30  C25 UNL     1      -5.827   3.082  -0.245  1.00  0.00           C  
HETATM   31  C26 UNL     1      -6.290   3.071  -1.526  1.00  0.00           C  
HETATM   32  F2  UNL     1      -6.987   4.134  -2.027  1.00  0.00           F  
HETATM   33  C27 UNL     1      -6.051   1.964  -2.336  1.00  0.00           C  
HETATM   34  C28 UNL     1      -5.336   0.874  -1.823  1.00  0.00           C  
HETATM   35  C29 UNL     1       0.352  -0.383   1.263  1.00  0.00           C  
HETATM   36  C30 UNL     1       1.302   0.782   1.169  1.00  0.00           C  
HETATM   37  H1  UNL     1       5.908  -3.430  -1.348  1.00  0.00           H  
HETATM   38  H2  UNL     1       4.561  -2.416  -0.610  1.00  0.00           H  
HETATM   39  H3  UNL     1       5.886  -2.999   0.431  1.00  0.00           H  
HETATM   40  H4  UNL     1       7.250  -2.038  -2.650  1.00  0.00           H  
HETATM   41  H5  UNL     1       8.446   0.126  -3.079  1.00  0.00           H  
HETATM   42  H6  UNL     1       8.166   1.968  -1.458  1.00  0.00           H  
HETATM   43  H7  UNL     1       6.634   1.628   1.826  1.00  0.00           H  
HETATM   44  H8  UNL     1       5.900   2.653   0.480  1.00  0.00           H  
HETATM   45  H9  UNL     1       7.648   2.551   0.720  1.00  0.00           H  
HETATM   46  H10 UNL     1       3.721   0.263   3.464  1.00  0.00           H  
HETATM   47  H11 UNL     1       4.160   0.960  -0.496  1.00  0.00           H  
HETATM   48  H12 UNL     1       3.576   1.893   0.887  1.00  0.00           H  
HETATM   49  H13 UNL     1       2.345  -1.623  -0.036  1.00  0.00           H  
HETATM   50  H14 UNL     1       2.667  -0.672  -1.507  1.00  0.00           H  
HETATM   51  H15 UNL     1       0.459  -1.768  -1.513  1.00  0.00           H  
HETATM   52  H16 UNL     1       0.528  -0.021  -1.868  1.00  0.00           H  
HETATM   53  H17 UNL     1      -0.467   1.476  -0.602  1.00  0.00           H  
HETATM   54  H18 UNL     1      -1.690   0.362  -1.250  1.00  0.00           H  
HETATM   55  H19 UNL     1      -1.607   1.379   1.662  1.00  0.00           H  
HETATM   56  H20 UNL     1      -2.581   1.986   0.326  1.00  0.00           H  
HETATM   57  H21 UNL     1      -2.685  -0.854   1.408  1.00  0.00           H  
HETATM   58  H22 UNL     1      -3.683   0.494   1.958  1.00  0.00           H  
HETATM   59  H23 UNL     1      -3.600  -0.791  -0.820  1.00  0.00           H  
HETATM   60  H24 UNL     1      -4.937  -2.607  -1.019  1.00  0.00           H  
HETATM   61  H25 UNL     1      -6.606  -4.137  -0.122  1.00  0.00           H  
HETATM   62  H26 UNL     1      -7.234  -1.568   3.181  1.00  0.00           H  
HETATM   63  H27 UNL     1      -5.564  -0.029   2.266  1.00  0.00           H  
HETATM   64  H28 UNL     1      -4.785   2.053   1.254  1.00  0.00           H  
HETATM   65  H29 UNL     1      -6.006   3.936   0.407  1.00  0.00           H  
HETATM   66  H30 UNL     1      -6.439   2.015  -3.330  1.00  0.00           H  
HETATM   67  H31 UNL     1      -5.187   0.051  -2.499  1.00  0.00           H  
HETATM   68  H32 UNL     1      -0.334  -0.305   2.126  1.00  0.00           H  
HETATM   69  H33 UNL     1       0.967  -1.287   1.426  1.00  0.00           H  
HETATM   70  H34 UNL     1       0.822   1.749   0.932  1.00  0.00           H  
HETATM   71  H35 UNL     1       1.749   0.901   2.172  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    3    8
CONECT    3    4   40
CONECT    4    5    5   41
CONECT    5    6   42
CONECT    6    7    8    8
CONECT    7   43   44   45
CONECT    8    9
CONECT    9   10   10
CONECT   10   11   12
CONECT   11   46
CONECT   12   13   47   48
CONECT   13   14   36
CONECT   14   15   49   50
CONECT   15   16   51   52
CONECT   16   17   35
CONECT   17   18   53   54
CONECT   18   19   55   56
CONECT   19   20   57   58
CONECT   20   21   28   59
CONECT   21   22   22   27
CONECT   22   23   60
CONECT   23   24   24   61
CONECT   24   25   26
CONECT   26   27   27   62
CONECT   27   63
CONECT   28   29   29   34
CONECT   29   30   64
CONECT   30   31   31   65
CONECT   31   32   33
CONECT   33   34   34   66
CONECT   34   67
CONECT   35   36   68   69
CONECT   36   70   71
END

HMDB0254083
     RDKit          3D
Lidoflazine
 71 74  0  0  0  0  0  0  0  0999 V2000
    5.6455   -2.6644   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544   -1.3804   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1559   -1.2161   -1.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8174   -0.0174   -2.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6596    1.0110   -1.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8562    0.8365   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    1.9507    0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2005   -0.3525    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4048   -0.5096    1.1918 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2578   -0.0117    1.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722   -0.3199    2.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5996    0.8500    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2544    0.4971    0.1365 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450   -0.7120   -0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060   -0.7772   -1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3432   -0.5438    0.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.6284   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847    1.0411    0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615    0.0977    1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1164   -0.2675   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1282   -1.2165    0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4501   -2.3918   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4008   -3.2422    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0544   -2.9742    1.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9923   -3.8405    2.1067 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7535   -1.8209    2.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7916   -0.9540    1.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8676    0.8787   -0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1244    1.9962    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8268    3.0818   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2896    3.0708   -1.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9870    4.1340   -2.0268 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0509    1.9644   -2.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3362    0.8738   -1.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522   -0.3833    1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021    0.7823    1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9076   -3.4299   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608   -2.4157   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8861   -2.9986    0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2500   -2.0378   -2.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    0.1255   -3.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1663    1.9685   -1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6343    1.6281    1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9001    2.6526    0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6485    2.5515    0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208    0.2631    3.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1596    0.9599   -0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5756    1.8927    0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452   -1.6227   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673   -0.6723   -1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4586   -1.7679   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281   -0.0206   -1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4669    1.4760   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904    0.3616   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6070    1.3793    1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814    1.9857    0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6852   -0.8536    1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827    0.4943    1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004   -0.7911   -0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9372   -2.6073   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6055   -4.1365   -0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2345   -1.5682    3.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5638   -0.0287    2.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7850    2.0533    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0058    3.9361    0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4389    2.0145   -3.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1869    0.0513   -2.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3340   -0.3047    2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674   -1.2868    1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215    1.7490    0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486    0.9008    2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 20 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 16 35  1  0
 35 36  1  0
  8  2  1  0
 36 13  1  0
 27 21  1  0
 34 28  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 22 60  1  0
 23 61  1  0
 26 62  1  0
 27 63  1  0
 29 64  1  0
 30 65  1  0
 33 66  1  0
 34 67  1  0
 35 68  1  0
 35 69  1  0
 36 70  1  0
 36 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Angex	Kegg
Ordiflazine	MeSH
Clinium	MeSH
Lidoflazine	MeSH
2-{4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl}-N-(2,6-dimethylphenyl)ethanimidate	Generator

Chemical Formula

C₃₀H₃₅F₂N₃O

Average Molecular Weight

491.627

Monoisotopic Molecular Weight

491.274819085

IUPAC Name

2-{4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl}-N-(2,6-dimethylphenyl)ethanimidic acid

Traditional Name

angex

CAS Registry Number

Not Available

SMILES

CC1=CC=CC(C)=C1N=C(O)CN1CCN(CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1

InChI Identifier

InChI=1S/C30H35F2N3O/c1-22-5-3-6-23(2)30(22)33-29(36)21-35-19-17-34(18-20-35)16-4-7-28(24-8-12-26(31)13-9-24)25-10-14-27(32)15-11-25/h3,5-6,8-15,28H,4,7,16-21H2,1-2H3,(H,33,36)

InChI Key

ZBIAKUMOEKILTF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Phenylbutylamine
Xylene
M-xylene
Fluorobenzene
Halobenzene
N-alkylpiperazine
Aralkylamine
Aryl halide
1,4-diazinane
Piperazine
Aryl fluoride
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organoheterocyclic compound
Carboximidic acid
Carboximidic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Amine
Organic nitrogen compound
Organopnictogen compound
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	5.21	ALOGPS
logP	4.63	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.92	ChemAxon
pKa (Strongest Basic)	8.55	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	39.07 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	144.88 m³·mol⁻¹	ChemAxon
Polarizability	54.1 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	214.146	30932474
DeepCCS	[M-H]-	211.788	30932474
DeepCCS	[M-2H]-	244.673	30932474
DeepCCS	[M+Na]+	220.239	30932474
AllCCS	[M+H]+	222.4	32859911
AllCCS	[M+H-H2O]+	220.5	32859911
AllCCS	[M+NH4]+	224.2	32859911
AllCCS	[M+Na]+	224.7	32859911
AllCCS	[M-H]-	214.4	32859911
AllCCS	[M+Na-2H]-	215.1	32859911
AllCCS	[M+HCOO]-	216.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lidoflazine	CC1=CC=CC(C)=C1N=C(O)CN1CCN(CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1	4506.9	Standard polar	33892256
Lidoflazine	CC1=CC=CC(C)=C1N=C(O)CN1CCN(CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1	3520.0	Standard non polar	33892256
Lidoflazine	CC1=CC=CC(C)=C1N=C(O)CN1CCN(CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1	3555.1	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 - Lidoflazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gvo-0495000000-e1d303cc0efaf74bef6a	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lidoflazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lidoflazine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lidoflazine 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 - Lidoflazine 10V, Positive-QTOF	splash10-0006-0109100000-fd4fbde617adeb4f52ee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lidoflazine 20V, Positive-QTOF	splash10-0006-1449000000-2e291bab724322736c4f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lidoflazine 40V, Positive-QTOF	splash10-0002-4493000000-6d17e7d6dbd5b22989fc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lidoflazine 10V, Negative-QTOF	splash10-0006-0100900000-e2abd6f393edf3b1c3b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lidoflazine 20V, Negative-QTOF	splash10-00dl-0914700000-10099c72709f5db7aa0c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lidoflazine 40V, Negative-QTOF	splash10-00xr-3901000000-1dbee9fabda5d1d66948	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lidoflazine 10V, Positive-QTOF	splash10-0006-0000900000-e93c9f7ab3a02f7b04d6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lidoflazine 20V, Positive-QTOF	splash10-006x-0719500000-4399f17c2b326c5d515d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lidoflazine 40V, Positive-QTOF	splash10-0002-1494200000-503a52daf8c3e5c20f68	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lidoflazine 10V, Negative-QTOF	splash10-0006-0100900000-09cb5264df02fe47051f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lidoflazine 20V, Negative-QTOF	splash10-00xu-0209300000-6e4109ec59be408bcf7b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lidoflazine 40V, Negative-QTOF	splash10-00kf-5953100000-f3187920cf36d5e32e52	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

DB13766

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Lidoflazine

METLIN ID

Not Available

PubChem Compound

3926

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 Lidoflazine (HMDB0254083)

MOL for HMDB0254083 (Lidoflazine)

3D MOL for HMDB0254083 (Lidoflazine)

3D SDF for HMDB0254083 (Lidoflazine)

3D-SDF for HMDB0254083 (Lidoflazine)

PDB for HMDB0254083 (Lidoflazine)

3D PDB for HMDB0254083 (Lidoflazine)

SMILES for HMDB0254083 (Lidoflazine)

INCHI for HMDB0254083 (Lidoflazine)

Structure for HMDB0254083 (Lidoflazine)

3D Structure for HMDB0254083 (Lidoflazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra