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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:39:33 UTC

Update Date

2021-09-26 22:58:35 UTC

HMDB ID

HMDB0248358

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Amperozide

Description

Amperozide 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. Based on a literature review a significant number of articles have been published on Amperozide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Amperozide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Amperozide 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


  Mrv0541 10081313422D          

 30 32  0  0  0  0            999 V2000
    7.3658    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -3.4568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  1  0  0  0  0
  6 22  1  0  0  0  0
  6 30  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  2  0  0  0  0
 22 29  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END

HMDB0248358
     RDKit          3D
Amperozide
 58 60  0  0  0  0  0  0  0  0999 V2000
    7.7123   -2.4669    0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1732   -1.2909    1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -0.7182    0.3507 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060   -1.5201    0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9384   -2.7282    0.5015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875   -0.9942   -0.5857 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290   -1.7975   -0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620   -1.0813   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280    0.2717   -0.5682 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990    0.9638   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551    0.5192   -1.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360    1.3065   -1.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441    1.1936    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0899   -0.1945    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422   -0.6461    1.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2546   -1.9254    2.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7443   -2.8242    1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0572   -4.0942    1.5648 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9008   -2.3905   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5788   -1.1022   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9889    2.0026    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9383    2.0838   -0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0929    2.8325   -0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3250    3.5505    0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4560    4.2972    0.5305 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3953    3.4978    1.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2571    2.7425    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901    0.7232   -1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7955    0.3735   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8022   -2.4644    0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3543   -2.3616   -0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536   -3.4360    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9608   -0.5104    1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8822   -1.6336    2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    0.2934    0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610   -1.7962   -1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524   -2.8290   -0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7293   -1.1003    0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.6380   -0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3853    2.0448   -0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1759    0.8514    0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148    0.6294   -2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110   -0.5620   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8763    1.0256   -2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8704    2.3721   -1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290    1.6042    0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657    0.0056    2.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1312   -2.2666    3.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2908   -3.1296   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7081   -0.7966   -1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7959    1.5356   -1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8246    2.8806   -1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6255    4.0795    2.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5474    2.7242    2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655    1.8520   -1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549    0.4153   -2.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424    0.5405   -1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0444    1.0856   -0.2045 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
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 13 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
  9 28  1  0
 28 29  1  0
 29  6  1  0
 20 14  1  0
 27 21  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 15 47  1  0
 16 48  1  0
 19 49  1  0
 20 50  1  0
 22 51  1  0
 23 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  1  0
 29 57  1  0
 29 58  1  0
M  END


  Mrv0541 10081313422D          

 30 32  0  0  0  0            999 V2000
    7.3658    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -3.4568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  1  0  0  0  0
  6 22  1  0  0  0  0
  6 30  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  2  0  0  0  0
 22 29  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248358

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]N(CC)C(=O)N1CCN(CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29F2N3O/c1-2-26-23(29)28-16-14-27(15-17-28)13-3-4-22(18-5-9-20(24)10-6-18)19-7-11-21(25)12-8-19/h5-12,22H,2-4,13-17H2,1H3,(H,26,29)

> <INCHI_KEY>
NNAIYOXJNVGUOM-UHFFFAOYSA-N

> <FORMULA>
C23H29F2N3O

> <MOLECULAR_WEIGHT>
401.4927

> <EXACT_MASS>
401.227868975

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
43.520107275181864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4,4-bis(4-fluorophenyl)butyl]-N-ethylpiperazine-1-carboxamide

> <JCHEM_LOGP>
4.119620463

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.605964089235162

> <JCHEM_PKA_STRONGEST_BASIC>
7.557295741402356

> <JCHEM_POLAR_SURFACE_AREA>
35.580000000000005

> <JCHEM_REFRACTIVITY>
112.2774

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
amperozide

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0248358
     RDKit          3D
Amperozide
 58 60  0  0  0  0  0  0  0  0999 V2000
    7.7123   -2.4669    0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1732   -1.2909    1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -0.7182    0.3507 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060   -1.5201    0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9384   -2.7282    0.5015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875   -0.9942   -0.5857 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290   -1.7975   -0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620   -1.0813   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280    0.2717   -0.5682 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990    0.9638   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551    0.5192   -1.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360    1.3065   -1.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441    1.1936    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0899   -0.1945    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422   -0.6461    1.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2546   -1.9254    2.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7443   -2.8242    1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0572   -4.0942    1.5648 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9008   -2.3905   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5788   -1.1022   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9889    2.0026    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9383    2.0838   -0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0929    2.8325   -0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3250    3.5505    0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4560    4.2972    0.5305 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3953    3.4978    1.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2571    2.7425    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901    0.7232   -1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7955    0.3735   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8022   -2.4644    0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3543   -2.3616   -0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536   -3.4360    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9608   -0.5104    1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8822   -1.6336    2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    0.2934    0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610   -1.7962   -1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524   -2.8290   -0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7293   -1.1003    0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.6380   -0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3853    2.0448   -0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1759    0.8514    0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148    0.6294   -2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110   -0.5620   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8763    1.0256   -2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8704    2.3721   -1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290    1.6042    0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657    0.0056    2.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1312   -2.2666    3.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2908   -3.1296   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7081   -0.7966   -1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7959    1.5356   -1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8246    2.8806   -1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6255    4.0795    2.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5474    2.7242    2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655    1.8520   -1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549    0.4153   -2.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424    0.5405   -1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0444    1.0856   -0.2045 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
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 13 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
  9 28  1  0
 28 29  1  0
 29  6  1  0
 20 14  1  0
 27 21  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 15 47  1  0
 16 48  1  0
 19 49  1  0
 20 50  1  0
 22 51  1  0
 23 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  1  0
 29 57  1  0
 29 58  1  0
M  END

HEADER    PROTEIN                                 08-OCT-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-13         0                                  
HETATM    1  F   UNK     0      13.749   0.000   0.000  0.00  0.00           F+0
HETATM    2  F   UNK     0       8.415   9.240   0.000  0.00  0.00           F+0
HETATM    3  O   UNK     0       7.081  -6.930   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       5.747  -1.540   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       5.747  -4.620   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       4.414  -6.930   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.747   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.414  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.081  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.081   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.414  -3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.081  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.081   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.415   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.748   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.415   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.747  -6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.748   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.081   5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.082   3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.748   5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.082   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.081   6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.416   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.748   6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.416   0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.415   7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.080  -9.240   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0       3.587  -6.453   0.000  0.00  0.00           H+0
CONECT    1   27                                                            
CONECT    2   28                                                            
CONECT    3   17                                                            
CONECT    4    7    8    9                                                  
CONECT    5   11   12   17                                                  
CONECT    6   17   22   30                                                  
CONECT    7    4   10                                                       
CONECT    8    4   11                                                       
CONECT    9    4   12                                                       
CONECT   10    7   13                                                       
CONECT   11    5    8                                                       
CONECT   12    5    9                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   18   20                                                  
CONECT   16   14   19   21                                                  
CONECT   17    3    5    6                                                  
CONECT   18   15   23                                                       
CONECT   19   16   24                                                       
CONECT   20   15   25                                                       
CONECT   21   16   26                                                       
CONECT   22    6   29                                                       
CONECT   23   18   27                                                       
CONECT   24   19   28                                                       
CONECT   25   20   27                                                       
CONECT   26   21   28                                                       
CONECT   27    1   23   25                                                  
CONECT   28    2   24   26                                                  
CONECT   29   22                                                            
CONECT   30    6                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0248358
HETATM    1  C1  UNL     1       7.712  -2.467   0.263  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.173  -1.291   1.049  1.00  0.00           C  
HETATM    3  N1  UNL     1       6.047  -0.718   0.351  1.00  0.00           N  
HETATM    4  C3  UNL     1       4.906  -1.520   0.093  1.00  0.00           C  
HETATM    5  O1  UNL     1       4.938  -2.728   0.501  1.00  0.00           O  
HETATM    6  N2  UNL     1       3.788  -0.994  -0.586  1.00  0.00           N  
HETATM    7  C4  UNL     1       2.629  -1.797  -0.853  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.462  -1.081  -0.170  1.00  0.00           C  
HETATM    9  N3  UNL     1       1.428   0.272  -0.568  1.00  0.00           N  
HETATM   10  C6  UNL     1       0.199   0.964  -0.488  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.855   0.519  -1.439  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.136   1.307  -1.301  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.744   1.194   0.062  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.090  -0.194   0.437  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.942  -0.646   1.733  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.255  -1.925   2.124  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.744  -2.824   1.187  1.00  0.00           C  
HETATM   18  F1  UNL     1      -4.057  -4.094   1.565  1.00  0.00           F  
HETATM   19  C14 UNL     1      -3.901  -2.391  -0.125  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.579  -1.102  -0.487  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.989   2.003   0.166  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.938   2.084  -0.829  1.00  0.00           C  
HETATM   23  C18 UNL     1      -6.093   2.833  -0.739  1.00  0.00           C  
HETATM   24  C19 UNL     1      -6.325   3.551   0.416  1.00  0.00           C  
HETATM   25  F2  UNL     1      -7.456   4.297   0.530  1.00  0.00           F  
HETATM   26  C20 UNL     1      -5.395   3.498   1.444  1.00  0.00           C  
HETATM   27  C21 UNL     1      -4.257   2.742   1.320  1.00  0.00           C  
HETATM   28  C22 UNL     1       2.390   0.723  -1.502  1.00  0.00           C  
HETATM   29  C23 UNL     1       3.796   0.374  -1.023  1.00  0.00           C  
HETATM   30  H1  UNL     1       8.802  -2.464   0.359  1.00  0.00           H  
HETATM   31  H2  UNL     1       7.354  -2.362  -0.788  1.00  0.00           H  
HETATM   32  H3  UNL     1       7.254  -3.436   0.615  1.00  0.00           H  
HETATM   33  H4  UNL     1       7.961  -0.510   1.105  1.00  0.00           H  
HETATM   34  H5  UNL     1       6.882  -1.634   2.084  1.00  0.00           H  
HETATM   35  H6  UNL     1       6.047   0.293   0.021  1.00  0.00           H  
HETATM   36  H7  UNL     1       2.461  -1.796  -1.952  1.00  0.00           H  
HETATM   37  H8  UNL     1       2.752  -2.829  -0.474  1.00  0.00           H  
HETATM   38  H9  UNL     1       1.729  -1.100   0.928  1.00  0.00           H  
HETATM   39  H10 UNL     1       0.520  -1.638  -0.248  1.00  0.00           H  
HETATM   40  H11 UNL     1       0.385   2.045  -0.624  1.00  0.00           H  
HETATM   41  H12 UNL     1      -0.176   0.851   0.568  1.00  0.00           H  
HETATM   42  H13 UNL     1      -0.515   0.629  -2.482  1.00  0.00           H  
HETATM   43  H14 UNL     1      -1.111  -0.562  -1.315  1.00  0.00           H  
HETATM   44  H15 UNL     1      -2.876   1.026  -2.085  1.00  0.00           H  
HETATM   45  H16 UNL     1      -1.870   2.372  -1.502  1.00  0.00           H  
HETATM   46  H17 UNL     1      -2.029   1.604   0.813  1.00  0.00           H  
HETATM   47  H18 UNL     1      -2.566   0.006   2.511  1.00  0.00           H  
HETATM   48  H19 UNL     1      -3.131  -2.267   3.156  1.00  0.00           H  
HETATM   49  H20 UNL     1      -4.291  -3.130  -0.839  1.00  0.00           H  
HETATM   50  H21 UNL     1      -3.708  -0.797  -1.497  1.00  0.00           H  
HETATM   51  H22 UNL     1      -4.796   1.536  -1.749  1.00  0.00           H  
HETATM   52  H23 UNL     1      -6.825   2.881  -1.534  1.00  0.00           H  
HETATM   53  H24 UNL     1      -5.626   4.079   2.329  1.00  0.00           H  
HETATM   54  H25 UNL     1      -3.547   2.724   2.145  1.00  0.00           H  
HETATM   55  H26 UNL     1       2.366   1.852  -1.487  1.00  0.00           H  
HETATM   56  H27 UNL     1       2.255   0.415  -2.539  1.00  0.00           H  
HETATM   57  H28 UNL     1       4.542   0.541  -1.814  1.00  0.00           H  
HETATM   58  H29 UNL     1       4.044   1.086  -0.205  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4   35
CONECT    4    5    5    6
CONECT    6    7   29
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   10   28
CONECT   10   11   40   41
CONECT   11   12   42   43
CONECT   12   13   44   45
CONECT   13   14   21   46
CONECT   14   15   15   20
CONECT   15   16   47
CONECT   16   17   17   48
CONECT   17   18   19
CONECT   19   20   20   49
CONECT   20   50
CONECT   21   22   22   27
CONECT   22   23   51
CONECT   23   24   24   52
CONECT   24   25   26
CONECT   26   27   27   53
CONECT   27   54
CONECT   28   29   55   56
CONECT   29   57   58
END

HMDB0248358
     RDKit          3D
Amperozide
 58 60  0  0  0  0  0  0  0  0999 V2000
    7.7123   -2.4669    0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1732   -1.2909    1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -0.7182    0.3507 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060   -1.5201    0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9384   -2.7282    0.5015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875   -0.9942   -0.5857 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290   -1.7975   -0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620   -1.0813   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280    0.2717   -0.5682 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990    0.9638   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551    0.5192   -1.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360    1.3065   -1.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441    1.1936    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0899   -0.1945    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422   -0.6461    1.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2546   -1.9254    2.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7443   -2.8242    1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0572   -4.0942    1.5648 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9008   -2.3905   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5788   -1.1022   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9889    2.0026    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9383    2.0838   -0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0929    2.8325   -0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3250    3.5505    0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4560    4.2972    0.5305 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3953    3.4978    1.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2571    2.7425    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901    0.7232   -1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7955    0.3735   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8022   -2.4644    0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3543   -2.3616   -0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536   -3.4360    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9608   -0.5104    1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8822   -1.6336    2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    0.2934    0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610   -1.7962   -1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524   -2.8290   -0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7293   -1.1003    0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.6380   -0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3853    2.0448   -0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1759    0.8514    0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148    0.6294   -2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110   -0.5620   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8763    1.0256   -2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8704    2.3721   -1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290    1.6042    0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657    0.0056    2.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1312   -2.2666    3.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2908   -3.1296   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7081   -0.7966   -1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7959    1.5356   -1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8246    2.8806   -1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6255    4.0795    2.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5474    2.7242    2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655    1.8520   -1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549    0.4153   -2.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424    0.5405   -1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0444    1.0856   -0.2045 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
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 13 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
  9 28  1  0
 28 29  1  0
 29  6  1  0
 20 14  1  0
 27 21  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 15 47  1  0
 16 48  1  0
 19 49  1  0
 20 50  1  0
 22 51  1  0
 23 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  1  0
 29 57  1  0
 29 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(4,4-Bis(p-fluorophenyl)butyl)-N-ethyl-1-piperazinecarboxamide	ChEBI
Amperozida	ChEBI
Amperozidum	ChEBI
Amperozide hydrochloride	HMDB

Chemical Formula

C₂₃H₂₉F₂N₃O

Average Molecular Weight

401.4927

Monoisotopic Molecular Weight

401.227868975

IUPAC Name

4-[4,4-bis(4-fluorophenyl)butyl]-N-ethylpiperazine-1-carboxamide

Traditional Name

amperozide

CAS Registry Number

Not Available

SMILES

[H]N(CC)C(=O)N1CCN(CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1

InChI Identifier

InChI=1S/C23H29F2N3O/c1-2-26-23(29)28-16-14-27(15-17-28)13-3-4-22(18-5-9-20(24)10-6-18)19-7-11-21(25)12-8-19/h5-12,22H,2-4,13-17H2,1H3,(H,26,29)

InChI Key

NNAIYOXJNVGUOM-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
Piperazine-1-carboxamide
Fluorobenzene
Halobenzene
N-alkylpiperazine
Aralkylamine
Aryl halide
1,4-diazinane
Piperazine
Aryl fluoride
Tertiary amine
Urea
Tertiary aliphatic amine
Carbonic acid derivative
Azacycle
Organoheterocyclic compound
Organopnictogen compound
Organofluoride
Organohalogen compound
Organonitrogen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxygen compound
Organic oxide
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	4.12	ChemAxon
pKa (Strongest Acidic)	15.61	ChemAxon
pKa (Strongest Basic)	7.56	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	35.58 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	112.28 m³·mol⁻¹	ChemAxon
Polarizability	43.52 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	198.263	30932474
DeepCCS	[M-H]-	195.893	30932474
DeepCCS	[M-2H]-	230.197	30932474
DeepCCS	[M+Na]+	205.425	30932474
AllCCS	[M+H]+	197.6	32859911
AllCCS	[M+H-H2O]+	195.0	32859911
AllCCS	[M+NH4]+	200.0	32859911
AllCCS	[M+Na]+	200.6	32859911
AllCCS	[M-H]-	198.0	32859911
AllCCS	[M+Na-2H]-	198.4	32859911
AllCCS	[M+HCOO]-	199.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Amperozide	[H]N(CC)C(=O)N1CCN(CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1	3825.9	Standard polar	33892256
Amperozide	[H]N(CC)C(=O)N1CCN(CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1	2893.1	Standard non polar	33892256
Amperozide	[H]N(CC)C(=O)N1CCN(CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1	3022.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Amperozide,1TMS,isomer #1	CCN(C(=O)N1CCN(CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1)[Si](C)(C)C	3080.5	Semi standard non polar	33892256
Amperozide,1TMS,isomer #1	CCN(C(=O)N1CCN(CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1)[Si](C)(C)C	2867.3	Standard non polar	33892256
Amperozide,1TMS,isomer #1	CCN(C(=O)N1CCN(CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1)[Si](C)(C)C	3669.5	Standard polar	33892256
Amperozide,1TBDMS,isomer #1	CCN(C(=O)N1CCN(CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1)[Si](C)(C)C(C)(C)C	3292.7	Semi standard non polar	33892256
Amperozide,1TBDMS,isomer #1	CCN(C(=O)N1CCN(CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1)[Si](C)(C)C(C)(C)C	3037.0	Standard non polar	33892256
Amperozide,1TBDMS,isomer #1	CCN(C(=O)N1CCN(CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1)[Si](C)(C)C(C)(C)C	3709.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Amperozide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zor-7797000000-352872890accf1eaf94d	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amperozide 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 - Amperozide 10V, Positive-QTOF	splash10-0udi-2015900000-62cc628f35f2dd7faecc	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amperozide 20V, Positive-QTOF	splash10-001l-5049100000-4e37767733f44551f8a0	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amperozide 40V, Positive-QTOF	splash10-01p5-7192000000-51f6e06f88194533b0a4	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amperozide 10V, Negative-QTOF	splash10-0udi-3007900000-b789b5ebf22166a8218f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amperozide 20V, Negative-QTOF	splash10-0fi3-6009200000-1424943619a0844c6329	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amperozide 40V, Negative-QTOF	splash10-0006-9023000000-de9c2b2010efa5068666	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amperozide 10V, Positive-QTOF	splash10-0udi-0000900000-8b721df391af99fece34	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amperozide 20V, Positive-QTOF	splash10-0zfr-0017900000-d406098bd62de9e79743	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amperozide 40V, Positive-QTOF	splash10-0012-1295000000-3cd5d32d0eae36eab0ed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amperozide 10V, Negative-QTOF	splash10-0udi-0001900000-d54f44f85f1d62eb04de	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amperozide 20V, Negative-QTOF	splash10-0udi-0005900000-9e711e154fd00c793ce2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amperozide 40V, Negative-QTOF	splash10-0bvi-0595000000-af1da4c6f5fdca40be22	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

DB08927

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

66062

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Amperozide

METLIN ID

Not Available

PubChem Compound

73333

PDB ID

Not Available

ChEBI ID

180480

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 Amperozide (HMDB0248358)

MOL for HMDB0248358 (Amperozide)

3D MOL for HMDB0248358 (Amperozide)

3D SDF for HMDB0248358 (Amperozide)

3D-SDF for HMDB0248358 (Amperozide)

PDB for HMDB0248358 (Amperozide)

3D PDB for HMDB0248358 (Amperozide)

SMILES for HMDB0248358 (Amperozide)

INCHI for HMDB0248358 (Amperozide)

Structure for HMDB0248358 (Amperozide)

3D Structure for HMDB0248358 (Amperozide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra