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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-31 16:11:33 UTC

Update Date

2021-09-26 22:48:58 UTC

HMDB ID

HMDB0242485

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol

Description

(2,3-dimethoxyphenyl)({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl})methanol belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. Based on a literature review very few articles have been published on (2,3-dimethoxyphenyl)({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl})methanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol 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


  Mrv1652308312118212D          

 27 29  0  0  0  0            999 V2000
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   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   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 N   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
    0.7145   -5.3625    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
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -5.0013   -3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  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
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END

HMDB0242485
     RDKit          3D
(2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol
 55 57  0  0  0  0  0  0  0  0999 V2000
   -7.6437    0.8883    0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3816    0.3037    0.8535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2722    0.6059    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2479    1.5864   -0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863    1.8298   -1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327    1.1039   -1.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9215    0.0870   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8321   -0.8916   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7674   -1.5735   -1.5378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024   -0.5004    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2815    0.5992   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068    0.5097    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489   -0.5389   -0.5694 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1439   -1.4649    0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.7486   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1904   -0.4374   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9867   -0.2203    0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5905    0.9717    1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3871    1.9807    0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9748    3.2040    0.2657 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5982    1.7846   -1.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9867    0.5495   -1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3973   -1.4418   -1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3756   -1.8177   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1122   -0.0977    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0770   -1.1054    1.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6665   -0.5305    2.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7081    1.6093    1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.5104   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4982    0.1769    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1680    2.1429   -1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1275    2.6182   -2.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0426    1.3227   -1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1610   -1.7819    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400   -0.9177   -2.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341   -0.4245    1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654    0.7819   -1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964    1.5652    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532    0.2694    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1992    1.4571   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6909   -2.4332    0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496   -1.0086    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3196   -2.0253   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0334   -2.5814    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1540   -1.0304    1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2145    1.1914    1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4297    2.5778   -1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873    0.4350   -2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254   -0.9408   -2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9245   -2.3568   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340   -2.1347    0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722   -2.5885   -0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3035   -0.9601    3.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900   -0.6870    2.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8129    0.5773    2.6155 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 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
 19 21  1  0
 21 22  2  0
 13 23  1  0
 23 24  1  0
  7 25  2  0
 25 26  1  0
 26 27  1  0
 25  3  1  0
 24 10  1  0
 22 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 18 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
M  END


  Mrv1652308312118212D          

 27 29  0  0  0  0            999 V2000
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   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   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 N   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
    0.7145   -5.3625    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
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -5.0013   -3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  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
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242485

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC(C(O)C2CCN(CCC3=CC=C(F)C=C3)CC2)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3

> <INCHI_KEY>
HXTGXYRHXAGCFP-UHFFFAOYSA-N

> <FORMULA>
C22H28FNO3

> <MOLECULAR_WEIGHT>
373.468

> <EXACT_MASS>
373.205321929

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.178239285577945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2,3-dimethoxyphenyl)({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl})methanol

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
3.5935637216666665

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.946016945139284

> <JCHEM_PKA_STRONGEST_BASIC>
8.74768220891806

> <JCHEM_POLAR_SURFACE_AREA>
41.93000000000001

> <JCHEM_REFRACTIVITY>
105.3236

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
volinanserin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242485
     RDKit          3D
(2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol
 55 57  0  0  0  0  0  0  0  0999 V2000
   -7.6437    0.8883    0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3816    0.3037    0.8535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2722    0.6059    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2479    1.5864   -0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863    1.8298   -1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327    1.1039   -1.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9215    0.0870   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8321   -0.8916   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7674   -1.5735   -1.5378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024   -0.5004    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2815    0.5992   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068    0.5097    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489   -0.5389   -0.5694 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1439   -1.4649    0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.7486   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1904   -0.4374   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9867   -0.2203    0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5905    0.9717    1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3871    1.9807    0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9748    3.2040    0.2657 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5982    1.7846   -1.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9867    0.5495   -1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3973   -1.4418   -1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3756   -1.8177   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1122   -0.0977    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0770   -1.1054    1.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6665   -0.5305    2.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7081    1.6093    1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.5104   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4982    0.1769    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1680    2.1429   -1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1275    2.6182   -2.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0426    1.3227   -1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1610   -1.7819    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400   -0.9177   -2.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341   -0.4245    1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654    0.7819   -1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964    1.5652    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532    0.2694    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1992    1.4571   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6909   -2.4332    0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496   -1.0086    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3196   -2.0253   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0334   -2.5814    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1540   -1.0304    1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2145    1.1914    1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4297    2.5778   -1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873    0.4350   -2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254   -0.9408   -2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9245   -2.3568   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340   -2.1347    0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722   -2.5885   -0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3035   -0.9601    3.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900   -0.6870    2.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8129    0.5773    2.6155 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 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
 19 21  1  0
 21 22  2  0
 13 23  1  0
 23 24  1  0
  7 25  2  0
 25 26  1  0
 26 27  1  0
 25  3  1  0
 24 10  1  0
 22 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 18 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
M  END

HEADER    PROTEIN                                 31-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-AUG-21         0                                  
HETATM    1  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -1.334 -10.010   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   26  F   UNK     0      -9.336  -6.930   0.000  0.00  0.00           F+0
HETATM   27  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    7   12   27                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23                                                            
CONECT   27   11                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0254373
HETATM    1  C1  UNL     1       7.529  -0.413  -0.113  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.380  -0.607   0.358  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.195  -0.835   0.892  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.094  -1.582   2.057  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.873  -1.813   2.611  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.686  -1.315   2.033  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.806  -0.588   0.885  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.686  -0.173   0.027  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.803  -0.637  -1.247  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.026   1.137   0.167  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.125   1.261  -1.076  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.187   0.592  -0.780  1.00  0.00           C  
HETATM   13  N1  UNL     1      -1.950   1.556   0.014  1.00  0.00           N  
HETATM   14  C11 UNL     1      -3.114   0.929   0.584  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.934   0.479  -0.608  1.00  0.00           C  
HETATM   16  C13 UNL     1      -5.192  -0.188  -0.289  1.00  0.00           C  
HETATM   17  C14 UNL     1      -6.212  -0.187  -1.232  1.00  0.00           C  
HETATM   18  C15 UNL     1      -7.428  -0.757  -0.990  1.00  0.00           C  
HETATM   19  C16 UNL     1      -7.724  -1.378   0.231  1.00  0.00           C  
HETATM   20  F1  UNL     1      -8.905  -1.922   0.509  1.00  0.00           F  
HETATM   21  C17 UNL     1      -6.696  -1.365   1.167  1.00  0.00           C  
HETATM   22  C18 UNL     1      -5.470  -0.802   0.938  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.068   2.166   0.991  1.00  0.00           C  
HETATM   24  C20 UNL     1       0.145   1.316   1.370  1.00  0.00           C  
HETATM   25  C21 UNL     1       4.041  -0.319   0.282  1.00  0.00           C  
HETATM   26  O3  UNL     1       4.143   0.420  -0.842  1.00  0.00           O  
HETATM   27  C22 UNL     1       4.141   0.287  -2.173  1.00  0.00           C  
HETATM   28  H1  UNL     1       7.874  -0.937  -1.071  1.00  0.00           H  
HETATM   29  H2  UNL     1       7.759   0.700  -0.351  1.00  0.00           H  
HETATM   30  H3  UNL     1       8.375  -0.713   0.587  1.00  0.00           H  
HETATM   31  H4  UNL     1       6.039  -1.941   2.479  1.00  0.00           H  
HETATM   32  H5  UNL     1       3.819  -2.377   3.505  1.00  0.00           H  
HETATM   33  H6  UNL     1       1.748  -1.547   2.521  1.00  0.00           H  
HETATM   34  H7  UNL     1       0.751  -0.892   0.451  1.00  0.00           H  
HETATM   35  H8  UNL     1       1.604  -1.625  -1.314  1.00  0.00           H  
HETATM   36  H9  UNL     1       1.697   1.998   0.119  1.00  0.00           H  
HETATM   37  H10 UNL     1       0.633   0.756  -1.926  1.00  0.00           H  
HETATM   38  H11 UNL     1      -0.037   2.316  -1.306  1.00  0.00           H  
HETATM   39  H12 UNL     1      -1.743   0.586  -1.781  1.00  0.00           H  
HETATM   40  H13 UNL     1      -1.115  -0.392  -0.375  1.00  0.00           H  
HETATM   41  H14 UNL     1      -2.881   0.095   1.252  1.00  0.00           H  
HETATM   42  H15 UNL     1      -3.680   1.668   1.118  1.00  0.00           H  
HETATM   43  H16 UNL     1      -4.195   1.440  -1.144  1.00  0.00           H  
HETATM   44  H17 UNL     1      -3.339  -0.157  -1.313  1.00  0.00           H  
HETATM   45  H18 UNL     1      -6.021   0.277  -2.216  1.00  0.00           H  
HETATM   46  H19 UNL     1      -8.220  -0.766  -1.736  1.00  0.00           H  
HETATM   47  H20 UNL     1      -6.873  -1.818   2.152  1.00  0.00           H  
HETATM   48  H21 UNL     1      -4.687  -0.791   1.660  1.00  0.00           H  
HETATM   49  H22 UNL     1      -0.618   3.071   0.493  1.00  0.00           H  
HETATM   50  H23 UNL     1      -1.600   2.464   1.886  1.00  0.00           H  
HETATM   51  H24 UNL     1      -0.213   0.404   1.826  1.00  0.00           H  
HETATM   52  H25 UNL     1       0.666   1.930   2.154  1.00  0.00           H  
HETATM   53  H26 UNL     1       5.044   0.840  -2.622  1.00  0.00           H  
HETATM   54  H27 UNL     1       4.105  -0.736  -2.592  1.00  0.00           H  
HETATM   55  H28 UNL     1       3.313   0.885  -2.699  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   31
CONECT    5    6    6   32
CONECT    6    7   33
CONECT    7    8   25   25
CONECT    8    9   10   34
CONECT    9   35
CONECT   10   11   24   36
CONECT   11   12   37   38
CONECT   12   13   39   40
CONECT   13   14   23
CONECT   14   15   41   42
CONECT   15   16   43   44
CONECT   16   17   17   22
CONECT   17   18   45
CONECT   18   19   19   46
CONECT   19   20   21
CONECT   21   22   22   47
CONECT   22   48
CONECT   23   24   49   50
CONECT   24   51   52
CONECT   25   26
CONECT   26   27
CONECT   27   53   54   55
END

HMDB0242485
     RDKit          3D
(2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol
 55 57  0  0  0  0  0  0  0  0999 V2000
   -7.6437    0.8883    0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3816    0.3037    0.8535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2722    0.6059    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2479    1.5864   -0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863    1.8298   -1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327    1.1039   -1.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9215    0.0870   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8321   -0.8916   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7674   -1.5735   -1.5378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024   -0.5004    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2815    0.5992   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068    0.5097    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489   -0.5389   -0.5694 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1439   -1.4649    0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.7486   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1904   -0.4374   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9867   -0.2203    0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5905    0.9717    1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3871    1.9807    0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9748    3.2040    0.2657 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5982    1.7846   -1.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9867    0.5495   -1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3973   -1.4418   -1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3756   -1.8177   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1122   -0.0977    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0770   -1.1054    1.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6665   -0.5305    2.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7081    1.6093    1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.5104   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4982    0.1769    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1680    2.1429   -1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1275    2.6182   -2.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0426    1.3227   -1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1610   -1.7819    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400   -0.9177   -2.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341   -0.4245    1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654    0.7819   -1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964    1.5652    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532    0.2694    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1992    1.4571   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6909   -2.4332    0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496   -1.0086    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3196   -2.0253   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0334   -2.5814    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1540   -1.0304    1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2145    1.1914    1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4297    2.5778   -1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873    0.4350   -2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254   -0.9408   -2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9245   -2.3568   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340   -2.1347    0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722   -2.5885   -0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3035   -0.9601    3.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900   -0.6870    2.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8129    0.5773    2.6155 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 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
 19 21  1  0
 21 22  2  0
 13 23  1  0
 23 24  1  0
  7 25  2  0
 25 26  1  0
 26 27  1  0
 25  3  1  0
 24 10  1  0
 22 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 18 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(R)-(2,3-Dimethoxyphenyl)(1-(2-(4-fluorophenyl)ethyl)piperidin-4-yl)methanol	MeSH, HMDB
alpha-(2,3-Dimethoxyphenyl)-1-(2-(4-fluorophenylethyl))-4-piperidine methanol	MeSH, HMDB
Volinanserin	MeSH, HMDB

Chemical Formula

C₂₂H₂₈FNO₃

Average Molecular Weight

373.468

Monoisotopic Molecular Weight

373.205321929

IUPAC Name

(2,3-dimethoxyphenyl)({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl})methanol

Traditional Name

volinanserin

CAS Registry Number

Not Available

SMILES

COC1=CC=CC(C(O)C2CCN(CCC3=CC=C(F)C=C3)CC2)=C1OC

InChI Identifier

InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3

InChI Key

HXTGXYRHXAGCFP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Methoxybenzenes

Direct Parent

Dimethoxybenzenes

Alternative Parents

Substituents

Dimethoxybenzene
O-dimethoxybenzene
Phenethylamine
Anisole
Phenoxy compound
Phenol ether
Alkyl aryl ether
Fluorobenzene
Halobenzene
Aralkylamine
Piperidine
Aryl fluoride
Aryl halide
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Azacycle
Organoheterocyclic compound
Ether
Aromatic alcohol
Organofluoride
Organohalogen compound
Amine
Alcohol
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.25	ALOGPS
logP	3.59	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	13.95	ChemAxon
pKa (Strongest Basic)	8.75	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	41.93 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	105.32 m³·mol⁻¹	ChemAxon
Polarizability	40.18 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	191.445	30932474
DeepCCS	[M-H]-	189.066	30932474
DeepCCS	[M-2H]-	223.306	30932474
DeepCCS	[M+Na]+	198.658	30932474
AllCCS	[M+H]+	192.4	32859911
AllCCS	[M+H-H2O]+	189.7	32859911
AllCCS	[M+NH4]+	195.0	32859911
AllCCS	[M+Na]+	195.7	32859911
AllCCS	[M-H]-	192.6	32859911
AllCCS	[M+Na-2H]-	193.0	32859911
AllCCS	[M+HCOO]-	193.6	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol,1TMS,isomer #1	COC1=CC=CC(C(O[Si](C)(C)C)C2CCN(CCC3=CC=C(F)C=C3)CC2)=C1OC	2732.9	Semi standard non polar	33892256
(2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol,1TMS,isomer #1	COC1=CC=CC(C(O[Si](C)(C)C)C2CCN(CCC3=CC=C(F)C=C3)CC2)=C1OC	2656.1	Standard non polar	33892256
(2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol,1TMS,isomer #1	COC1=CC=CC(C(O[Si](C)(C)C)C2CCN(CCC3=CC=C(F)C=C3)CC2)=C1OC	3566.4	Standard polar	33892256
(2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol,1TBDMS,isomer #1	COC1=CC=CC(C(O[Si](C)(C)C(C)(C)C)C2CCN(CCC3=CC=C(F)C=C3)CC2)=C1OC	2947.1	Semi standard non polar	33892256
(2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol,1TBDMS,isomer #1	COC1=CC=CC(C(O[Si](C)(C)C(C)(C)C)C2CCN(CCC3=CC=C(F)C=C3)CC2)=C1OC	2853.9	Standard non polar	33892256
(2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol,1TBDMS,isomer #1	COC1=CC=CC(C(O[Si](C)(C)C(C)(C)C)C2CCN(CCC3=CC=C(F)C=C3)CC2)=C1OC	3645.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-7893000000-70a9285efa203c26d72f	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol 10V, Negative-QTOF	splash10-00di-0049000000-1603cb746d3d680ef013	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol 20V, Negative-QTOF	splash10-00xr-0129000000-2fed350fd4c39a1f0946	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol 40V, Negative-QTOF	splash10-0159-0696000000-c39365fb1229829a61d7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol 10V, Positive-QTOF	splash10-00di-0009000000-35535a1fb014d7a91ed5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol 20V, Positive-QTOF	splash10-00di-0956000000-2667b4790f474b0d2141	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol 40V, Positive-QTOF	splash10-00di-0910000000-fafd169427cc87b74363	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

54845

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60858

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 (2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol (HMDB0242485)

MOL for HMDB0242485 ((2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol)

3D MOL for HMDB0242485 ((2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol)

3D SDF for HMDB0242485 ((2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol)

3D-SDF for HMDB0242485 ((2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol)

PDB for HMDB0242485 ((2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol)

3D PDB for HMDB0242485 ((2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol)

SMILES for HMDB0242485 ((2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol)

INCHI for HMDB0242485 ((2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol)

Structure for HMDB0242485 ((2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol)

3D Structure for HMDB0242485 ((2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra