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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:09:49 UTC

Update Date

2021-09-26 23:08:58 UTC

HMDB ID

HMDB0254746

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Miproxifene phosphate

Description

Miproxifene phosphate, also known as TAT 59, belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review a small amount of articles have been published on Miproxifene phosphate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Miproxifene phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Miproxifene phosphate 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


  Mrv1652309112116102D          

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M  END

HMDB0254746
     RDKit          3D
Miproxifene phosphate
 72 74  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112116102D          

 36 38  0  0  0  0            999 V2000
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
  3 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254746

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=C(C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(OP(O)(O)=O)C=C1)C1=CC=C(C=C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H36NO5P/c1-6-28(23-9-7-22(8-10-23)21(2)3)29(25-13-17-27(18-14-25)35-36(31,32)33)24-11-15-26(16-12-24)34-20-19-30(4)5/h7-18,21H,6,19-20H2,1-5H3,(H2,31,32,33)

> <INCHI_KEY>
QZUHFMXJZOUZFI-UHFFFAOYSA-N

> <FORMULA>
C29H36NO5P

> <MOLECULAR_WEIGHT>
509.583

> <EXACT_MASS>
509.233110261

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
56.326516059354674

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4-(1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-[4-(propan-2-yl)phenyl]but-1-en-1-yl)phenoxy]phosphonic acid

> <ALOGPS_LOGP>
5.60

> <JCHEM_LOGP>
5.157598483711635

> <ALOGPS_LOGS>
-6.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.7407425593674555

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7879950884030777

> <JCHEM_PKA_STRONGEST_BASIC>
8.768644921695222

> <JCHEM_POLAR_SURFACE_AREA>
79.23

> <JCHEM_REFRACTIVITY>
155.47540000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-(4-isopropylphenyl)but-1-en-1-yl)phenoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254746
     RDKit          3D
Miproxifene phosphate
 72 74  0  0  0  0  0  0  0  0999 V2000
   -0.9425   -4.0733   -0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6475   -2.7961   -1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572   -1.5650   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208   -0.6430    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041   -0.7690   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614   -0.7472    0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4420   -0.8167    0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9784   -0.9092   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3525   -0.9773   -0.5646 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -1.0741   -1.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4973   -1.1359   -1.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0967   -0.0027   -1.0371 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7701    0.1078    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5499   -0.1620   -1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1525   -0.9313   -1.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7621   -0.8597   -1.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860    0.5363    0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214    0.4799    1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237    1.6523    2.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983    2.8835    2.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125    4.0314    2.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336    4.8878    2.1449 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.9493    5.2105    0.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5006    6.3423    2.9489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6543    3.9811    2.2019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479    2.9538    1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686    1.8034    0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979   -1.3174   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958   -2.2033    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7626   -1.9187    0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1632   -0.6927   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6162   -0.3127   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8047    1.0060    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0973   -0.2330   -1.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2707    0.2277   -0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334   -0.0870   -0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952   -4.8174   -0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8355   -4.6010   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9570   -3.9476    0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081   -2.8730   -1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712   -2.8295   -1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353   -0.6748    1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0409   -0.7943    1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7012   -0.2615   -2.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6775   -2.0260   -2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7575   -2.1080   -1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9327   -1.2069   -2.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8271   -0.8642    0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5931    0.7293    0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8439    0.6618    0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7793   -1.2470   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9335    0.3553   -2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0343    0.1738   -0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632   -1.0037   -2.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183   -0.8528   -2.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0517   -0.4760    2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732    1.5215    3.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8945    7.0596    2.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1813    4.0165    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049    3.9141    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839    1.8125   -0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1252   -3.1776    0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4768   -2.6255    0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1918   -1.1315    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6764    1.5764    0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9304    0.8898    1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9027    1.6341    0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8842   -1.0017   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6034    0.7549   -1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2491   -0.3004   -2.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5841    1.1948   -1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466    0.6492   -1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  8 15  1  0
 15 16  2  0
  4 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 20 26  1  0
 26 27  2  0
  3 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 31 35  1  0
 35 36  2  0
 16  5  1  0
 27 17  1  0
 36 28  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  6 42  1  0
  7 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 18 56  1  0
 19 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 29 62  1  0
 30 63  1  0
 32 64  1  0
 33 65  1  0
 33 66  1  0
 33 67  1  0
 34 68  1  0
 34 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  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     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -2.667   1.540   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -16.004  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -16.004   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -14.670   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -17.338   2.310   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0     -18.672   1.540   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0     -20.005   0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -19.442   2.874   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -17.902   0.206   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   28                                                  
CONECT    4    3    5   17                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    4   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28    3   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   31   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

COMPND    HMDB0254746
HETATM    1  C1  UNL     1      -0.942  -4.073  -0.263  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.647  -2.796  -1.039  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.057  -1.565  -0.347  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.221  -0.643   0.071  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.204  -0.769  -0.132  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.061  -0.747   0.971  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.442  -0.817   0.820  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.978  -0.909  -0.451  1.00  0.00           C  
HETATM    9  O1  UNL     1       5.353  -0.977  -0.565  1.00  0.00           O  
HETATM   10  C9  UNL     1       6.018  -1.074  -1.809  1.00  0.00           C  
HETATM   11  C10 UNL     1       7.497  -1.136  -1.677  1.00  0.00           C  
HETATM   12  N1  UNL     1       8.097  -0.003  -1.037  1.00  0.00           N  
HETATM   13  C11 UNL     1       7.770   0.108   0.364  1.00  0.00           C  
HETATM   14  C12 UNL     1       9.550  -0.162  -1.111  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.153  -0.931  -1.548  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.762  -0.860  -1.376  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.686   0.536   0.795  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.621   0.480   1.779  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.024   1.652   2.434  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.498   2.883   2.116  1.00  0.00           C  
HETATM   21  O2  UNL     1      -1.912   4.031   2.780  1.00  0.00           O  
HETATM   22  P1  UNL     1      -3.234   4.888   2.145  1.00  0.00           P  
HETATM   23  O3  UNL     1      -2.949   5.211   0.698  1.00  0.00           O  
HETATM   24  O4  UNL     1      -3.501   6.342   2.949  1.00  0.00           O  
HETATM   25  O5  UNL     1      -4.654   3.981   2.202  1.00  0.00           O  
HETATM   26  C19 UNL     1      -0.548   2.954   1.119  1.00  0.00           C  
HETATM   27  C20 UNL     1      -0.169   1.803   0.492  1.00  0.00           C  
HETATM   28  C21 UNL     1      -2.498  -1.317  -0.220  1.00  0.00           C  
HETATM   29  C22 UNL     1      -3.396  -2.203   0.278  1.00  0.00           C  
HETATM   30  C23 UNL     1      -4.763  -1.919   0.335  1.00  0.00           C  
HETATM   31  C24 UNL     1      -5.163  -0.693  -0.138  1.00  0.00           C  
HETATM   32  C25 UNL     1      -6.616  -0.313  -0.107  1.00  0.00           C  
HETATM   33  C26 UNL     1      -6.805   1.006   0.601  1.00  0.00           C  
HETATM   34  C27 UNL     1      -7.097  -0.233  -1.536  1.00  0.00           C  
HETATM   35  C28 UNL     1      -4.271   0.228  -0.649  1.00  0.00           C  
HETATM   36  C29 UNL     1      -2.933  -0.087  -0.690  1.00  0.00           C  
HETATM   37  H1  UNL     1      -0.095  -4.817  -0.448  1.00  0.00           H  
HETATM   38  H2  UNL     1      -1.835  -4.601  -0.619  1.00  0.00           H  
HETATM   39  H3  UNL     1      -0.957  -3.948   0.816  1.00  0.00           H  
HETATM   40  H4  UNL     1      -1.308  -2.873  -1.954  1.00  0.00           H  
HETATM   41  H5  UNL     1       0.371  -2.829  -1.421  1.00  0.00           H  
HETATM   42  H6  UNL     1       1.635  -0.675   1.958  1.00  0.00           H  
HETATM   43  H7  UNL     1       4.041  -0.794   1.722  1.00  0.00           H  
HETATM   44  H8  UNL     1       5.701  -0.262  -2.506  1.00  0.00           H  
HETATM   45  H9  UNL     1       5.678  -2.026  -2.273  1.00  0.00           H  
HETATM   46  H10 UNL     1       7.758  -2.108  -1.175  1.00  0.00           H  
HETATM   47  H11 UNL     1       7.933  -1.207  -2.699  1.00  0.00           H  
HETATM   48  H12 UNL     1       7.827  -0.864   0.905  1.00  0.00           H  
HETATM   49  H13 UNL     1       8.593   0.729   0.821  1.00  0.00           H  
HETATM   50  H14 UNL     1       6.844   0.662   0.534  1.00  0.00           H  
HETATM   51  H15 UNL     1       9.779  -1.247  -1.250  1.00  0.00           H  
HETATM   52  H16 UNL     1       9.933   0.355  -2.011  1.00  0.00           H  
HETATM   53  H17 UNL     1      10.034   0.174  -0.170  1.00  0.00           H  
HETATM   54  H18 UNL     1       3.563  -1.004  -2.553  1.00  0.00           H  
HETATM   55  H19 UNL     1       1.118  -0.853  -2.241  1.00  0.00           H  
HETATM   56  H20 UNL     1      -2.052  -0.476   2.066  1.00  0.00           H  
HETATM   57  H21 UNL     1      -2.773   1.522   3.205  1.00  0.00           H  
HETATM   58  H22 UNL     1      -2.894   7.060   2.688  1.00  0.00           H  
HETATM   59  H23 UNL     1      -5.181   4.016   1.376  1.00  0.00           H  
HETATM   60  H24 UNL     1      -0.105   3.914   0.836  1.00  0.00           H  
HETATM   61  H25 UNL     1       0.584   1.812  -0.306  1.00  0.00           H  
HETATM   62  H26 UNL     1      -3.125  -3.178   0.672  1.00  0.00           H  
HETATM   63  H27 UNL     1      -5.477  -2.625   0.732  1.00  0.00           H  
HETATM   64  H28 UNL     1      -7.192  -1.132   0.420  1.00  0.00           H  
HETATM   65  H29 UNL     1      -7.676   1.576   0.179  1.00  0.00           H  
HETATM   66  H30 UNL     1      -6.930   0.890   1.705  1.00  0.00           H  
HETATM   67  H31 UNL     1      -5.903   1.634   0.465  1.00  0.00           H  
HETATM   68  H32 UNL     1      -7.884  -1.002  -1.722  1.00  0.00           H  
HETATM   69  H33 UNL     1      -7.603   0.755  -1.670  1.00  0.00           H  
HETATM   70  H34 UNL     1      -6.249  -0.300  -2.212  1.00  0.00           H  
HETATM   71  H35 UNL     1      -4.584   1.195  -1.023  1.00  0.00           H  
HETATM   72  H36 UNL     1      -2.247   0.649  -1.102  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   40   41
CONECT    3    4    4   28
CONECT    4    5   17
CONECT    5    6    6   16
CONECT    6    7   42
CONECT    7    8    8   43
CONECT    8    9   15
CONECT    9   10
CONECT   10   11   44   45
CONECT   11   12   46   47
CONECT   12   13   14
CONECT   13   48   49   50
CONECT   14   51   52   53
CONECT   15   16   16   54
CONECT   16   55
CONECT   17   18   18   27
CONECT   18   19   56
CONECT   19   20   20   57
CONECT   20   21   26
CONECT   21   22
CONECT   22   23   23   24   25
CONECT   24   58
CONECT   25   59
CONECT   26   27   27   60
CONECT   27   61
CONECT   28   29   29   36
CONECT   29   30   62
CONECT   30   31   31   63
CONECT   31   32   35
CONECT   32   33   34   64
CONECT   33   65   66   67
CONECT   34   68   69   70
CONECT   35   36   36   71
CONECT   36   72
END

HMDB0254746
     RDKit          3D
Miproxifene phosphate
 72 74  0  0  0  0  0  0  0  0999 V2000
   -0.9425   -4.0733   -0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6475   -2.7961   -1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572   -1.5650   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208   -0.6430    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041   -0.7690   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614   -0.7472    0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4420   -0.8167    0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9784   -0.9092   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3525   -0.9773   -0.5646 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -1.0741   -1.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4973   -1.1359   -1.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0967   -0.0027   -1.0371 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7701    0.1078    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5499   -0.1620   -1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1525   -0.9313   -1.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7621   -0.8597   -1.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860    0.5363    0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214    0.4799    1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237    1.6523    2.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983    2.8835    2.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125    4.0314    2.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336    4.8878    2.1449 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.9493    5.2105    0.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5006    6.3423    2.9489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6543    3.9811    2.2019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479    2.9538    1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686    1.8034    0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979   -1.3174   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958   -2.2033    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7626   -1.9187    0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1632   -0.6927   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6162   -0.3127   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8047    1.0060    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0973   -0.2330   -1.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2707    0.2277   -0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334   -0.0870   -0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952   -4.8174   -0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8355   -4.6010   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9570   -3.9476    0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081   -2.8730   -1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712   -2.8295   -1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353   -0.6748    1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0409   -0.7943    1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7012   -0.2615   -2.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6775   -2.0260   -2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7575   -2.1080   -1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9327   -1.2069   -2.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8271   -0.8642    0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5931    0.7293    0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8439    0.6618    0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7793   -1.2470   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9335    0.3553   -2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0343    0.1738   -0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632   -1.0037   -2.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183   -0.8528   -2.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0517   -0.4760    2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732    1.5215    3.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8945    7.0596    2.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1813    4.0165    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049    3.9141    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839    1.8125   -0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1252   -3.1776    0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4768   -2.6255    0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1918   -1.1315    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6764    1.5764    0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9304    0.8898    1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9027    1.6341    0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8842   -1.0017   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6034    0.7549   -1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2491   -0.3004   -2.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5841    1.1948   -1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466    0.6492   -1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  8 15  1  0
 15 16  2  0
  4 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 20 26  1  0
 26 27  2  0
  3 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 31 35  1  0
 35 36  2  0
 16  5  1  0
 27 17  1  0
 36 28  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  6 42  1  0
  7 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 18 56  1  0
 19 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 29 62  1  0
 30 63  1  0
 32 64  1  0
 33 65  1  0
 33 66  1  0
 33 67  1  0
 34 68  1  0
 34 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Miproxifene phosphoric acid	Generator
4-(1-(4-(2-(Dimethylamino)ethoxy)phenyl)-2-(4-isopropyl)phenyl-1-butenyl)phenyl monophosphate	MeSH
TAT 59	MeSH

Chemical Formula

C₂₉H₃₆NO₅P

Average Molecular Weight

509.583

Monoisotopic Molecular Weight

509.233110261

IUPAC Name

[4-(1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-[4-(propan-2-yl)phenyl]but-1-en-1-yl)phenoxy]phosphonic acid

Traditional Name

4-(1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-(4-isopropylphenyl)but-1-en-1-yl)phenoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CCC(=C(C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(OP(O)(O)=O)C=C1)C1=CC=C(C=C1)C(C)C

InChI Identifier

InChI=1S/C29H36NO5P/c1-6-28(23-9-7-22(8-10-23)21(2)3)29(25-13-17-27(18-14-25)35-36(31,32)33)24-11-15-26(16-12-24)34-20-19-30(4)5/h7-18,21H,6,19-20H2,1-5H3,(H2,31,32,33)

InChI Key

QZUHFMXJZOUZFI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Diphenylmethane
Phenyl phosphate
Aryl phosphate
Aryl phosphomonoester
Monoterpenoid
Monocyclic monoterpenoid
Aromatic monoterpenoid
P-cymene
Phenylpropane
Cumene
Phenoxy compound
Phenol ether
Alkyl aryl ether
Benzenoid
Phosphoric acid ester
Organic phosphoric acid derivative
Monocyclic benzene moiety
Tertiary aliphatic amine
Tertiary amine
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	5.6	ALOGPS
logP	5.16	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	1.79	ChemAxon
pKa (Strongest Basic)	8.77	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	79.23 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	155.48 m³·mol⁻¹	ChemAxon
Polarizability	56.33 Å³	ChemAxon
Number of Rings	3	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]+	212.096	30932474
DeepCCS	[M-H]-	209.701	30932474
DeepCCS	[M-2H]-	242.592	30932474
DeepCCS	[M+Na]+	218.954	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Miproxifene phosphate	CCC(=C(C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(OP(O)(O)=O)C=C1)C1=CC=C(C=C1)C(C)C	4829.7	Standard polar	33892256
Miproxifene phosphate	CCC(=C(C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(OP(O)(O)=O)C=C1)C1=CC=C(C=C1)C(C)C	3544.4	Standard non polar	33892256
Miproxifene phosphate	CCC(=C(C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(OP(O)(O)=O)C=C1)C1=CC=C(C=C1)C(C)C	3742.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Miproxifene phosphate,1TMS,isomer #1	CCC(=C(C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(OP(=O)(O)O[Si](C)(C)C)C=C1)C1=CC=C(C(C)C)C=C1	4062.6	Semi standard non polar	33892256
Miproxifene phosphate,1TMS,isomer #1	CCC(=C(C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(OP(=O)(O)O[Si](C)(C)C)C=C1)C1=CC=C(C(C)C)C=C1	3605.8	Standard non polar	33892256
Miproxifene phosphate,1TMS,isomer #1	CCC(=C(C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(OP(=O)(O)O[Si](C)(C)C)C=C1)C1=CC=C(C(C)C)C=C1	4560.8	Standard polar	33892256
Miproxifene phosphate,2TMS,isomer #1	CCC(=C(C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1)C1=CC=C(C(C)C)C=C1	3989.4	Semi standard non polar	33892256
Miproxifene phosphate,2TMS,isomer #1	CCC(=C(C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1)C1=CC=C(C(C)C)C=C1	3603.6	Standard non polar	33892256
Miproxifene phosphate,2TMS,isomer #1	CCC(=C(C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1)C1=CC=C(C(C)C)C=C1	4238.5	Standard polar	33892256
Miproxifene phosphate,1TBDMS,isomer #1	CCC(=C(C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(C(C)C)C=C1	4302.3	Semi standard non polar	33892256
Miproxifene phosphate,1TBDMS,isomer #1	CCC(=C(C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(C(C)C)C=C1	3755.5	Standard non polar	33892256
Miproxifene phosphate,1TBDMS,isomer #1	CCC(=C(C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(C(C)C)C=C1	4682.1	Standard polar	33892256
Miproxifene phosphate,2TBDMS,isomer #1	CCC(=C(C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(C(C)C)C=C1	4387.5	Semi standard non polar	33892256
Miproxifene phosphate,2TBDMS,isomer #1	CCC(=C(C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(C(C)C)C=C1	3859.6	Standard non polar	33892256
Miproxifene phosphate,2TBDMS,isomer #1	CCC(=C(C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(C(C)C)C=C1	4445.2	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Miproxifene phosphate 10V, Positive-QTOF	splash10-03di-0001090000-6a16ca08e248b965417e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Miproxifene phosphate 20V, Positive-QTOF	splash10-0229-9002850000-7e6ba734fe4e5a918dbf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Miproxifene phosphate 40V, Positive-QTOF	splash10-00di-9000000000-7527bbcacfa4ff350e80	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Miproxifene phosphate 10V, Negative-QTOF	splash10-056r-9000380000-3ed14113573ed04585de	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Miproxifene phosphate 20V, Negative-QTOF	splash10-004i-9000010000-797fdaed38a244ef9a4a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Miproxifene phosphate 40V, Negative-QTOF	splash10-004i-9000100000-570d2f7de246a4e9307d	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

58190754

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Miproxifene phosphate

METLIN ID

Not Available

PubChem Compound

108219

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 Miproxifene phosphate (HMDB0254746)

MOL for HMDB0254746 (Miproxifene phosphate)

3D MOL for HMDB0254746 (Miproxifene phosphate)

3D SDF for HMDB0254746 (Miproxifene phosphate)

3D-SDF for HMDB0254746 (Miproxifene phosphate)

PDB for HMDB0254746 (Miproxifene phosphate)

3D PDB for HMDB0254746 (Miproxifene phosphate)

SMILES for HMDB0254746 (Miproxifene phosphate)

INCHI for HMDB0254746 (Miproxifene phosphate)

Structure for HMDB0254746 (Miproxifene phosphate)

3D Structure for HMDB0254746 (Miproxifene phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra