Hmdb loader

Showing metabocard for Femoxetine (HMDB0252191)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 10:01:11 UTC
Update Date2021-09-26 23:04:37 UTC
HMDB IDHMDB0252191
Secondary Accession NumbersNone
Metabolite Identification
Common NameFemoxetine
DescriptionFemoxetine belongs to the class of organic compounds known as phenylpiperidines. Phenylpiperidines are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group. Based on a literature review a significant number of articles have been published on Femoxetine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Femoxetine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Femoxetine 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0252191 (Femoxetine)


  Mrv1652309112112012D          

 23 25  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   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
   -2.1434   -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
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
M  END
Download

3D MOL for HMDB0252191 (Femoxetine)

HMDB0252191
     RDKit          3D
Femoxetine
 48 50  0  0  0  0  0  0  0  0999 V2000
   -6.9825    1.5835    0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3584    0.8255   -0.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0291    0.4884   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2576    0.9034    0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227    0.5789    0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3354   -0.1676   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0107   -0.5379   -0.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151   -0.1695    0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593   -0.7588    0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530   -2.2273    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9785   -2.8565   -0.5116 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125   -4.1443    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539   -2.1234   -0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8481   -0.7471   -1.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7533   -0.0508   -0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3159    1.2670   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    2.4682   -0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740    3.6170   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819    3.5557    0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923    2.3316    1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1865    0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1058   -0.5879   -1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4413   -0.2674   -1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0842    1.5708    0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7272    1.2705    1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6621    2.6477    0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6738    1.4989    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000    0.8978    1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4744   -0.5520    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0663    0.9487    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9177   -0.4843    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465   -2.6784    1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0769   -2.4916    0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9458   -3.9762    0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752   -4.8618    0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1553   -4.6123   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6210   -2.6837   -1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763   -2.1212   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8069   -0.1741   -1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364   -0.7952   -2.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8878    0.2114   -1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9480    2.5091   -1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    4.5963   -0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638    4.4313    1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8636    2.2476    1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8263    0.2072    0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845   -1.1798   -2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0526   -0.5935   -2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  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
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  6 22  1  0
 22 23  2  0
 23  3  1  0
 15  9  1  0
 21 16  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  5 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
M  END
Download

3D SDF for HMDB0252191 (Femoxetine)


  Mrv1652309112112012D          

 23 25  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   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
   -2.1434   -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
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252191

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(OCC2CN(C)CCC2C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO2/c1-21-13-12-20(16-6-4-3-5-7-16)17(14-21)15-23-19-10-8-18(22-2)9-11-19/h3-11,17,20H,12-15H2,1-2H3

> <INCHI_KEY>
OJSFTALXCYKKFQ-UHFFFAOYSA-N

> <FORMULA>
C20H25NO2

> <MOLECULAR_WEIGHT>
311.425

> <EXACT_MASS>
311.188529049

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.33475240867874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(4-methoxyphenoxy)methyl]-1-methyl-4-phenylpiperidine

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
3.607689956333333

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.92280361206227

> <JCHEM_POLAR_SURFACE_AREA>
21.700000000000003

> <JCHEM_REFRACTIVITY>
93.79830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
femoxetine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0252191 (Femoxetine)

HMDB0252191
     RDKit          3D
Femoxetine
 48 50  0  0  0  0  0  0  0  0999 V2000
   -6.9825    1.5835    0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3584    0.8255   -0.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0291    0.4884   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2576    0.9034    0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227    0.5789    0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3354   -0.1676   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0107   -0.5379   -0.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151   -0.1695    0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593   -0.7588    0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530   -2.2273    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9785   -2.8565   -0.5116 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125   -4.1443    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539   -2.1234   -0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8481   -0.7471   -1.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7533   -0.0508   -0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3159    1.2670   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    2.4682   -0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740    3.6170   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819    3.5557    0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923    2.3316    1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1865    0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1058   -0.5879   -1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4413   -0.2674   -1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0842    1.5708    0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7272    1.2705    1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6621    2.6477    0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6738    1.4989    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000    0.8978    1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4744   -0.5520    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0663    0.9487    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9177   -0.4843    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465   -2.6784    1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0769   -2.4916    0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9458   -3.9762    0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752   -4.8618    0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1553   -4.6123   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6210   -2.6837   -1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763   -2.1212   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8069   -0.1741   -1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364   -0.7952   -2.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8878    0.2114   -1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9480    2.5091   -1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    4.5963   -0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638    4.4313    1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8636    2.2476    1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8263    0.2072    0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845   -1.1798   -2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0526   -0.5935   -2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  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
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  6 22  1  0
 22 23  2  0
 23  3  1  0
 15  9  1  0
 21 16  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  5 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
M  END
Download

PDB for HMDB0252191 (Femoxetine)

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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  -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      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13   17                                                       
CONECT   17   16                                                            
CONECT   18    5   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END
Download

3D PDB for HMDB0252191 (Femoxetine)

COMPND    HMDB0252191
HETATM    1  C1  UNL     1      -6.983   1.584   0.626  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.358   0.825  -0.362  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.029   0.488  -0.304  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.258   0.903   0.763  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.923   0.579   0.845  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.335  -0.168  -0.141  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.011  -0.538  -0.142  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.115  -0.170   0.906  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.259  -0.759   0.558  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.153  -2.227   0.459  1.00  0.00           C  
HETATM   11  N1  UNL     1       1.978  -2.857  -0.512  1.00  0.00           N  
HETATM   12  C9  UNL     1       2.412  -4.144   0.012  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.154  -2.123  -0.880  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.848  -0.747  -1.389  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.753  -0.051  -0.648  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.316   1.267  -0.182  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.801   2.468  -0.546  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.374   3.617  -0.077  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.482   3.556   0.771  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.992   2.332   1.131  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.408   1.186   0.654  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.106  -0.588  -1.217  1.00  0.00           C  
HETATM   23  C20 UNL     1      -4.441  -0.267  -1.306  1.00  0.00           C  
HETATM   24  H1  UNL     1      -8.084   1.571   0.524  1.00  0.00           H  
HETATM   25  H2  UNL     1      -6.727   1.270   1.659  1.00  0.00           H  
HETATM   26  H3  UNL     1      -6.662   2.648   0.506  1.00  0.00           H  
HETATM   27  H4  UNL     1      -4.674   1.499   1.575  1.00  0.00           H  
HETATM   28  H5  UNL     1      -2.300   0.898   1.680  1.00  0.00           H  
HETATM   29  H6  UNL     1      -0.474  -0.552   1.873  1.00  0.00           H  
HETATM   30  H7  UNL     1      -0.066   0.949   0.879  1.00  0.00           H  
HETATM   31  H8  UNL     1       1.918  -0.484   1.424  1.00  0.00           H  
HETATM   32  H9  UNL     1       1.347  -2.678   1.473  1.00  0.00           H  
HETATM   33  H10 UNL     1       0.077  -2.492   0.251  1.00  0.00           H  
HETATM   34  H11 UNL     1       2.946  -3.976   0.965  1.00  0.00           H  
HETATM   35  H12 UNL     1       1.575  -4.862   0.090  1.00  0.00           H  
HETATM   36  H13 UNL     1       3.155  -4.612  -0.688  1.00  0.00           H  
HETATM   37  H14 UNL     1       3.621  -2.684  -1.743  1.00  0.00           H  
HETATM   38  H15 UNL     1       3.876  -2.121  -0.043  1.00  0.00           H  
HETATM   39  H16 UNL     1       3.807  -0.174  -1.405  1.00  0.00           H  
HETATM   40  H17 UNL     1       2.536  -0.795  -2.473  1.00  0.00           H  
HETATM   41  H18 UNL     1       0.888   0.211  -1.305  1.00  0.00           H  
HETATM   42  H19 UNL     1       0.948   2.509  -1.199  1.00  0.00           H  
HETATM   43  H20 UNL     1       2.004   4.596  -0.336  1.00  0.00           H  
HETATM   44  H21 UNL     1       3.964   4.431   1.163  1.00  0.00           H  
HETATM   45  H22 UNL     1       4.864   2.248   1.797  1.00  0.00           H  
HETATM   46  H23 UNL     1       3.826   0.207   0.949  1.00  0.00           H  
HETATM   47  H24 UNL     1      -2.684  -1.180  -2.020  1.00  0.00           H  
HETATM   48  H25 UNL     1      -5.053  -0.593  -2.147  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3
CONECT    3    4    4   23
CONECT    4    5   27
CONECT    5    6    6   28
CONECT    6    7   22
CONECT    7    8
CONECT    8    9   29   30
CONECT    9   10   15   31
CONECT   10   11   32   33
CONECT   11   12   13
CONECT   12   34   35   36
CONECT   13   14   37   38
CONECT   14   15   39   40
CONECT   15   16   41
CONECT   16   17   17   21
CONECT   17   18   42
CONECT   18   19   19   43
CONECT   19   20   44
CONECT   20   21   21   45
CONECT   21   46
CONECT   22   23   23   47
CONECT   23   48
END
Download

SMILES for HMDB0252191 (Femoxetine)

COC1=CC=C(OCC2CN(C)CCC2C2=CC=CC=C2)C=C1
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INCHI for HMDB0252191 (Femoxetine)

InChI=1S/C20H25NO2/c1-21-13-12-20(16-6-4-3-5-7-16)17(14-21)15-23-19-10-8-18(22-2)9-11-19/h3-11,17,20H,12-15H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC20H25NO2
Average Molecular Weight311.425
Monoisotopic Molecular Weight311.188529049
IUPAC Name3-[(4-methoxyphenoxy)methyl]-1-methyl-4-phenylpiperidine
Traditional Namefemoxetine
CAS Registry NumberNot Available
SMILES
COC1=CC=C(OCC2CN(C)CCC2C2=CC=CC=C2)C=C1
InChI Identifier
InChI=1S/C20H25NO2/c1-21-13-12-20(16-6-4-3-5-7-16)17(14-21)15-23-19-10-8-18(22-2)9-11-19/h3-11,17,20H,12-15H2,1-2H3
InChI KeyOJSFTALXCYKKFQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpiperidines. Phenylpiperidines are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPiperidines
Sub ClassPhenylpiperidines
Direct ParentPhenylpiperidines
Alternative Parents
Substituents
  • Phenylpiperidine
  • Phenoxy compound
  • Anisole
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • Aralkylamine
  • Monocyclic benzene moiety
  • Benzenoid
  • Tertiary aliphatic amine
  • Tertiary amine
  • Ether
  • Azacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.83ALOGPS
logP3.61ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)8.92ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area21.7 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity93.8 m³·mol⁻¹ChemAxon
Polarizability36.33 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+172.71330932474
DeepCCS[M-H]-170.35530932474
DeepCCS[M-2H]-203.24130932474
DeepCCS[M+Na]+178.80630932474
AllCCS[M+H]+176.832859911
AllCCS[M+H-H2O]+173.432859911
AllCCS[M+NH4]+179.932859911
AllCCS[M+Na]+180.832859911
AllCCS[M-H]-182.432859911
AllCCS[M+Na-2H]-182.332859911
AllCCS[M+HCOO]-182.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202211.1752 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.08 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1321.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid233.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid185.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid190.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid115.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid379.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid415.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)644.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid886.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid334.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid967.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid257.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid327.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate390.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA358.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
FemoxetineCOC1=CC=C(OCC2CN(C)CCC2C2=CC=CC=C2)C=C13414.5Standard polar33892256
FemoxetineCOC1=CC=C(OCC2CN(C)CCC2C2=CC=CC=C2)C=C12516.3Standard non polar33892256
FemoxetineCOC1=CC=C(OCC2CN(C)CCC2C2=CC=CC=C2)C=C12480.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Femoxetine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0i6s-1940000000-18ef4debfd58f7c330c42021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Femoxetine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Femoxetine 10V, Positive-QTOFsplash10-03di-0927000000-319743f13ec98e007b242021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Femoxetine 20V, Positive-QTOFsplash10-03di-1911000000-47c8ab8bb50699a0e89e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Femoxetine 40V, Positive-QTOFsplash10-004i-5900000000-296979a39b1450c3bf542021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Femoxetine 10V, Negative-QTOFsplash10-03k9-0809000000-ecd374f75166d02accbf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Femoxetine 20V, Negative-QTOFsplash10-0c00-2912000000-7736cfc2de3227e233752021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Femoxetine 40V, Negative-QTOFsplash10-05i0-7900000000-71faed41defdac2a60c02021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID39277
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkFemoxetine
METLIN IDNot Available
PubChem Compound43103
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]