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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:23:27 UTC

Update Date

2021-09-26 23:11:34 UTC

HMDB ID

HMDB0256113

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Panomifene

Description

Panomifene 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 Panomifene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Panomifene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Panomifene 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

  Mrv1652309112118242D          

 31 33  0  0  0  0            999 V2000
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    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
   -3.5724    3.7125    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
   -2.1434    3.7125    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
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    1.9520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    0.5230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    2.8579    2.4750    0.0000 N   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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  4  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

HMDB0256113
     RDKit          3D
Panomifene
 55 57  0  0  0  0  0  0  0  0999 V2000
    7.5680    0.1630   -1.8146 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0677   -0.8658   -1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656   -0.3074   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178   -1.2998    0.8342 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523   -2.2676    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -1.7741   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525   -1.2020    0.9146 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010   -0.6602    0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395   -0.1149    2.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559    0.4393    1.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875    0.4553    0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    1.0503    0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4836    0.3340    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2605   -1.0350   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -1.9290    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346   -3.2368    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7666   -3.6472   -1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4452   -2.7561   -1.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6914   -1.4689   -1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8755    0.8672    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2558    1.0936   -1.1988 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1536    1.9289    0.8792 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7062   -0.1758    0.5533 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572    2.4550    1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1636    3.3193    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4434    4.6365    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331    5.1681    1.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422    4.3683    2.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6643    3.0272    2.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6127   -0.1046   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482   -0.6392   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4198    1.0411   -1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5675   -1.6400   -1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9321   -1.3413   -0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6650    0.3900    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3358    0.3235   -0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3014   -1.8060    1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076   -2.8760   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575   -3.0346    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234   -2.6970   -0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3234   -1.1587   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3632   -0.0918    2.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467    0.8420    2.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2220   -1.7069    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007   -3.9468    0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5750   -4.6670   -1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854   -3.0721   -2.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2212   -0.7537   -2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2406    2.8705   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7535    5.2455   -0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652    6.2239    1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8464    4.7597    3.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3781    2.4388    3.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836   -0.0964   -1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1097   -1.0684   -1.1400 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 13 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 12 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 11 30  1  0
 30 31  2  0
 31  8  1  0
 19 14  1  0
 29 24  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  9 42  1  0
 10 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
M  END

  Mrv1652309112118242D          

 31 33  0  0  0  0            999 V2000
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    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
   -3.5724    3.7125    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
   -2.1434    3.7125    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
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    1.9520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    0.5230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    2.8579    2.4750    0.0000 N   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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  4  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256113

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCNCCOC1=CC=C(C=C1)C(=C(C1=CC=CC=C1)C(F)(F)F)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H24F3NO2/c26-25(27,28)24(21-9-5-2-6-10-21)23(19-7-3-1-4-8-19)20-11-13-22(14-12-20)31-18-16-29-15-17-30/h1-14,29-30H,15-18H2

> <INCHI_KEY>
MHXVDXXARZCVRK-UHFFFAOYSA-N

> <FORMULA>
C25H24F3NO2

> <MOLECULAR_WEIGHT>
427.467

> <EXACT_MASS>
427.175913506

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
44.04436264745905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({2-[4-(3,3,3-trifluoro-1,2-diphenylprop-1-en-1-yl)phenoxy]ethyl}amino)ethan-1-ol

> <ALOGPS_LOGP>
5.08

> <JCHEM_LOGP>
5.1979304336666665

> <ALOGPS_LOGS>
-6.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.602069699750665

> <JCHEM_PKA_STRONGEST_BASIC>
8.988537457564115

> <JCHEM_POLAR_SURFACE_AREA>
41.489999999999995

> <JCHEM_REFRACTIVITY>
125.75990000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[4-(3,3,3-trifluoro-1,2-diphenylprop-1-en-1-yl)phenoxy]ethyl}amino)ethanol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256113
     RDKit          3D
Panomifene
 55 57  0  0  0  0  0  0  0  0999 V2000
    7.5680    0.1630   -1.8146 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0677   -0.8658   -1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656   -0.3074   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178   -1.2998    0.8342 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523   -2.2676    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -1.7741   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525   -1.2020    0.9146 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010   -0.6602    0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395   -0.1149    2.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559    0.4393    1.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875    0.4553    0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    1.0503    0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4836    0.3340    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2605   -1.0350   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -1.9290    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346   -3.2368    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7666   -3.6472   -1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4452   -2.7561   -1.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6914   -1.4689   -1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8755    0.8672    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2558    1.0936   -1.1988 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1536    1.9289    0.8792 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7062   -0.1758    0.5533 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572    2.4550    1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1636    3.3193    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4434    4.6365    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331    5.1681    1.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422    4.3683    2.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6643    3.0272    2.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6127   -0.1046   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482   -0.6392   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4198    1.0411   -1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5675   -1.6400   -1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9321   -1.3413   -0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6650    0.3900    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3358    0.3235   -0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3014   -1.8060    1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076   -2.8760   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575   -3.0346    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234   -2.6970   -0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3234   -1.1587   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3632   -0.0918    2.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467    0.8420    2.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2220   -1.7069    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007   -3.9468    0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5750   -4.6670   -1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854   -3.0721   -2.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2212   -0.7537   -2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2406    2.8705   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7535    5.2455   -0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652    6.2239    1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8464    4.7597    3.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3781    2.4388    3.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836   -0.0964   -1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1097   -1.0684   -1.1400 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 13 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 12 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 11 30  1  0
 30 31  2  0
 31  8  1  0
 19 14  1  0
 29 24  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  9 42  1  0
 10 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  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      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668   5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  F   UNK     0      -8.002   1.540   0.000  0.00  0.00           F+0
HETATM   17  F   UNK     0      -7.438   3.644   0.000  0.00  0.00           F+0
HETATM   18  F   UNK     0      -5.898   0.976   0.000  0.00  0.00           F+0
HETATM   19  C   UNK     0      -2.667   3.080   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      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       5.335   4.620   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.336   5.390   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   19                                                  
CONECT    8    7    9   15                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    8   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15                                                            
CONECT   19    7   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   22   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0256113
HETATM    1  O1  UNL     1       7.568   0.163  -1.815  1.00  0.00           O  
HETATM    2  C1  UNL     1       7.068  -0.866  -1.017  1.00  0.00           C  
HETATM    3  C2  UNL     1       6.066  -0.307  -0.014  1.00  0.00           C  
HETATM    4  N1  UNL     1       5.518  -1.300   0.834  1.00  0.00           N  
HETATM    5  C3  UNL     1       4.652  -2.268   0.286  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.317  -1.774  -0.183  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.652  -1.202   0.915  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.401  -0.660   0.889  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.840  -0.115   2.021  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.456   0.439   1.980  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.187   0.455   0.834  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.499   1.050   0.728  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.484   0.334   0.208  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.260  -1.035  -0.256  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.585  -1.929   0.534  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.335  -3.237   0.095  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.767  -3.647  -1.143  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.445  -2.756  -1.939  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.691  -1.469  -1.508  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.876   0.867   0.095  1.00  0.00           C  
HETATM   21  F1  UNL     1      -5.256   1.094  -1.199  1.00  0.00           F  
HETATM   22  F2  UNL     1      -5.154   1.929   0.879  1.00  0.00           F  
HETATM   23  F3  UNL     1      -5.706  -0.176   0.553  1.00  0.00           F  
HETATM   24  C18 UNL     1      -2.757   2.455   1.043  1.00  0.00           C  
HETATM   25  C19 UNL     1      -3.164   3.319   0.008  1.00  0.00           C  
HETATM   26  C20 UNL     1      -3.443   4.637   0.225  1.00  0.00           C  
HETATM   27  C21 UNL     1      -3.333   5.168   1.498  1.00  0.00           C  
HETATM   28  C22 UNL     1      -2.942   4.368   2.540  1.00  0.00           C  
HETATM   29  C23 UNL     1      -2.664   3.027   2.278  1.00  0.00           C  
HETATM   30  C24 UNL     1      -0.613  -0.105  -0.331  1.00  0.00           C  
HETATM   31  C25 UNL     1       0.648  -0.639  -0.273  1.00  0.00           C  
HETATM   32  H1  UNL     1       7.420   1.041  -1.364  1.00  0.00           H  
HETATM   33  H2  UNL     1       6.568  -1.640  -1.606  1.00  0.00           H  
HETATM   34  H3  UNL     1       7.932  -1.341  -0.513  1.00  0.00           H  
HETATM   35  H4  UNL     1       6.665   0.390   0.646  1.00  0.00           H  
HETATM   36  H5  UNL     1       5.336   0.323  -0.532  1.00  0.00           H  
HETATM   37  H6  UNL     1       6.301  -1.806   1.322  1.00  0.00           H  
HETATM   38  H7  UNL     1       5.108  -2.876  -0.549  1.00  0.00           H  
HETATM   39  H8  UNL     1       4.458  -3.035   1.087  1.00  0.00           H  
HETATM   40  H9  UNL     1       2.723  -2.697  -0.453  1.00  0.00           H  
HETATM   41  H10 UNL     1       3.323  -1.159  -1.079  1.00  0.00           H  
HETATM   42  H11 UNL     1       1.363  -0.092   2.966  1.00  0.00           H  
HETATM   43  H12 UNL     1      -0.847   0.842   2.899  1.00  0.00           H  
HETATM   44  H13 UNL     1      -2.222  -1.707   1.521  1.00  0.00           H  
HETATM   45  H14 UNL     1      -1.801  -3.947   0.707  1.00  0.00           H  
HETATM   46  H15 UNL     1      -2.575  -4.667  -1.496  1.00  0.00           H  
HETATM   47  H16 UNL     1      -3.785  -3.072  -2.909  1.00  0.00           H  
HETATM   48  H17 UNL     1      -4.221  -0.754  -2.115  1.00  0.00           H  
HETATM   49  H18 UNL     1      -3.241   2.871  -0.977  1.00  0.00           H  
HETATM   50  H19 UNL     1      -3.754   5.245  -0.620  1.00  0.00           H  
HETATM   51  H20 UNL     1      -3.565   6.224   1.636  1.00  0.00           H  
HETATM   52  H21 UNL     1      -2.846   4.760   3.554  1.00  0.00           H  
HETATM   53  H22 UNL     1      -2.378   2.439   3.136  1.00  0.00           H  
HETATM   54  H23 UNL     1      -1.184  -0.096  -1.258  1.00  0.00           H  
HETATM   55  H24 UNL     1       1.110  -1.068  -1.140  1.00  0.00           H  
CONECT    1    2   32
CONECT    2    3   33   34
CONECT    3    4   35   36
CONECT    4    5   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8
CONECT    8    9    9   31
CONECT    9   10   42
CONECT   10   11   11   43
CONECT   11   12   30
CONECT   12   13   13   24
CONECT   13   14   20
CONECT   14   15   15   19
CONECT   15   16   44
CONECT   16   17   17   45
CONECT   17   18   46
CONECT   18   19   19   47
CONECT   19   48
CONECT   20   21   22   23
CONECT   24   25   25   29
CONECT   25   26   49
CONECT   26   27   27   50
CONECT   27   28   51
CONECT   28   29   29   52
CONECT   29   53
CONECT   30   31   31   54
CONECT   31   55
END

HMDB0256113
     RDKit          3D
Panomifene
 55 57  0  0  0  0  0  0  0  0999 V2000
    7.5680    0.1630   -1.8146 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0677   -0.8658   -1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656   -0.3074   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178   -1.2998    0.8342 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523   -2.2676    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -1.7741   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525   -1.2020    0.9146 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010   -0.6602    0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395   -0.1149    2.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559    0.4393    1.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875    0.4553    0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    1.0503    0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4836    0.3340    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2605   -1.0350   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -1.9290    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346   -3.2368    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7666   -3.6472   -1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4452   -2.7561   -1.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6914   -1.4689   -1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8755    0.8672    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2558    1.0936   -1.1988 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1536    1.9289    0.8792 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7062   -0.1758    0.5533 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572    2.4550    1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1636    3.3193    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4434    4.6365    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331    5.1681    1.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422    4.3683    2.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6643    3.0272    2.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6127   -0.1046   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482   -0.6392   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4198    1.0411   -1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5675   -1.6400   -1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9321   -1.3413   -0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6650    0.3900    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3358    0.3235   -0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3014   -1.8060    1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076   -2.8760   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575   -3.0346    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234   -2.6970   -0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3234   -1.1587   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3632   -0.0918    2.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467    0.8420    2.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2220   -1.7069    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007   -3.9468    0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5750   -4.6670   -1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854   -3.0721   -2.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2212   -0.7537   -2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2406    2.8705   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7535    5.2455   -0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652    6.2239    1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8464    4.7597    3.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3781    2.4388    3.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836   -0.0964   -1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1097   -1.0684   -1.1400 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  3
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 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 13 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 12 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 11 30  1  0
 30 31  2  0
 31  8  1  0
 19 14  1  0
 29 24  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  9 42  1  0
 10 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₂₄F₃NO₂

Average Molecular Weight

427.467

Monoisotopic Molecular Weight

427.175913506

IUPAC Name

2-({2-[4-(3,3,3-trifluoro-1,2-diphenylprop-1-en-1-yl)phenoxy]ethyl}amino)ethan-1-ol

Traditional Name

2-({2-[4-(3,3,3-trifluoro-1,2-diphenylprop-1-en-1-yl)phenoxy]ethyl}amino)ethanol

CAS Registry Number

Not Available

SMILES

OCCNCCOC1=CC=C(C=C1)C(=C(C1=CC=CC=C1)C(F)(F)F)C1=CC=CC=C1

InChI Identifier

InChI=1S/C25H24F3NO2/c26-25(27,28)24(21-9-5-2-6-10-21)23(19-7-3-1-4-8-19)20-11-13-22(14-12-20)31-18-16-29-15-17-30/h1-14,29-30H,15-18H2

InChI Key

MHXVDXXARZCVRK-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
Phenoxy compound
Phenol ether
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
1,2-aminoalcohol
Alkanolamine
Secondary amine
Secondary aliphatic amine
Ether
Organic nitrogen compound
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Primary alcohol
Amine
Alkyl halide
Alkyl fluoride
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.08	ALOGPS
logP	5.2	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	15.6	ChemAxon
pKa (Strongest Basic)	8.99	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	41.49 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	125.76 m³·mol⁻¹	ChemAxon
Polarizability	44.04 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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]+	199.178	30932474
DeepCCS	[M-H]-	196.82	30932474
DeepCCS	[M-2H]-	230.811	30932474
DeepCCS	[M+Na]+	206.721	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Panomifene	OCCNCCOC1=CC=C(C=C1)C(=C(C1=CC=CC=C1)C(F)(F)F)C1=CC=CC=C1	3590.0	Standard polar	33892256
Panomifene	OCCNCCOC1=CC=C(C=C1)C(=C(C1=CC=CC=C1)C(F)(F)F)C1=CC=CC=C1	2786.0	Standard non polar	33892256
Panomifene	OCCNCCOC1=CC=C(C=C1)C(=C(C1=CC=CC=C1)C(F)(F)F)C1=CC=CC=C1	2861.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Panomifene,2TMS,isomer #1	C[Si](C)(C)OCCN(CCOC1=CC=C(C(=C(C2=CC=CC=C2)C(F)(F)F)C2=CC=CC=C2)C=C1)[Si](C)(C)C	3129.1	Semi standard non polar	33892256
Panomifene,2TMS,isomer #1	C[Si](C)(C)OCCN(CCOC1=CC=C(C(=C(C2=CC=CC=C2)C(F)(F)F)C2=CC=CC=C2)C=C1)[Si](C)(C)C	2939.7	Standard non polar	33892256
Panomifene,2TMS,isomer #1	C[Si](C)(C)OCCN(CCOC1=CC=C(C(=C(C2=CC=CC=C2)C(F)(F)F)C2=CC=CC=C2)C=C1)[Si](C)(C)C	3422.7	Standard polar	33892256
Panomifene,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCN(CCOC1=CC=C(C(=C(C2=CC=CC=C2)C(F)(F)F)C2=CC=CC=C2)C=C1)[Si](C)(C)C(C)(C)C	3577.2	Semi standard non polar	33892256
Panomifene,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCN(CCOC1=CC=C(C(=C(C2=CC=CC=C2)C(F)(F)F)C2=CC=CC=C2)C=C1)[Si](C)(C)C(C)(C)C	3296.1	Standard non polar	33892256
Panomifene,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCN(CCOC1=CC=C(C(=C(C2=CC=CC=C2)C(F)(F)F)C2=CC=CC=C2)C=C1)[Si](C)(C)C(C)(C)C	3539.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Panomifene GC-MS (Non-derivatized) - 70eV, Positive	splash10-007o-9017000000-c067ff26f060beed22f2	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Panomifene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Panomifene GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Panomifene GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Panomifene GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Panomifene GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	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

78057551

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Panomifene

METLIN ID

Not Available

PubChem Compound

53702

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 Panomifene (HMDB0256113)

MOL for HMDB0256113 (Panomifene)

3D MOL for HMDB0256113 (Panomifene)

3D SDF for HMDB0256113 (Panomifene)

3D-SDF for HMDB0256113 (Panomifene)

PDB for HMDB0256113 (Panomifene)

3D PDB for HMDB0256113 (Panomifene)

SMILES for HMDB0256113 (Panomifene)

INCHI for HMDB0256113 (Panomifene)

Structure for HMDB0256113 (Panomifene)

3D Structure for HMDB0256113 (Panomifene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra