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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:35:45 UTC

Update Date

2021-09-26 23:00:48 UTC

HMDB ID

HMDB0249743

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-(2-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-phenylethyl)pyridine

Description

4-(2-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-phenylethyl)pyridine belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on 4-(2-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-phenylethyl)pyridine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-(2-(3-(cyclopentyloxy)-4-methoxyphenyl)-2-phenylethyl)pyridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-(2-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-phenylethyl)pyridine 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


  Mrv1652309112108362D          

 28 31  0  0  0  0            999 V2000
   -2.1434    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    0.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    0.9911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.8161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760    0.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -0.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109    0.5062    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  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
  6  9  1  0  0  0  0
  9 10  1  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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 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
 17 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 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
 24 28  1  0  0  0  0
M  END

HMDB0249743
     RDKit          3D
4-(2-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-phenylethyl)pyridine
 55 58  0  0  0  0  0  0  0  0999 V2000
    3.2708    3.5884   -1.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348    2.3524   -1.3334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220    1.7329   -1.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032    2.3929   -1.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407    1.8205   -1.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344    0.6103   -0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019    0.0269   -0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0388   -1.4434   -1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4493   -1.9150   -0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071   -2.3777    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3355   -2.7950    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0717   -2.7358   -0.7893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5771   -2.2928   -1.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2698   -1.8773   -2.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5875    0.5074    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005    1.4436    0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1383    1.9100    1.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6667    1.4414    2.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561    0.5060    2.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.0631    1.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729   -0.0071   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742    0.5240   -0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220   -0.1644   -0.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602    0.0081    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788   -1.1346   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0725   -2.1529    0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3339   -1.2573    1.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6671    0.0539    1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3389    3.9258   -1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086    3.5631   -3.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949    4.3377   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590    3.3469   -2.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042    2.3420   -1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6193    0.4999   -1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655   -1.9574   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6343   -1.7256   -1.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3979   -2.4304    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7671   -3.1578    1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2038   -2.2555   -2.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8119   -1.5075   -2.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0066    1.8442   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9333    2.6446    1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0783    1.7967    3.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066    0.1567    3.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521   -0.6702    1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969   -0.9555    0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5106    0.9348   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4896   -1.5976   -1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0055   -0.7634   -0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9786   -2.7647    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793   -2.7729    0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4534   -1.1195    1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9736   -1.6758    2.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3907    0.8801    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    0.2525    2.2065 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  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  6 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 22  3  1  0
 28 24  1  0
 14  9  1  0
 20 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
M  END


  Mrv1652309112108362D          

 28 31  0  0  0  0            999 V2000
   -2.1434    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    0.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    0.9911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.8161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760    0.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -0.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109    0.5062    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  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
  6  9  1  0  0  0  0
  9 10  1  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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 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
 17 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 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
 24 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249743

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC2CCCC2)C=C(C=C1)C(CC1=CC=NC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H27NO2/c1-27-24-12-11-21(18-25(24)28-22-9-5-6-10-22)23(20-7-3-2-4-8-20)17-19-13-15-26-16-14-19/h2-4,7-8,11-16,18,22-23H,5-6,9-10,17H2,1H3

> <INCHI_KEY>
UTUUPXBCDMQYRR-UHFFFAOYSA-N

> <FORMULA>
C25H27NO2

> <MOLECULAR_WEIGHT>
373.496

> <EXACT_MASS>
373.204179113

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
42.57750171745702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{2-[3-(cyclopentyloxy)-4-methoxyphenyl]-2-phenylethyl}pyridine

> <ALOGPS_LOGP>
6.06

> <JCHEM_LOGP>
5.752118485333334

> <ALOGPS_LOGS>
-6.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.5324144887407884

> <JCHEM_POLAR_SURFACE_AREA>
31.35

> <JCHEM_REFRACTIVITY>
112.2225

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{2-[3-(cyclopentyloxy)-4-methoxyphenyl]-2-phenylethyl}pyridine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0249743
     RDKit          3D
4-(2-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-phenylethyl)pyridine
 55 58  0  0  0  0  0  0  0  0999 V2000
    3.2708    3.5884   -1.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348    2.3524   -1.3334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220    1.7329   -1.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032    2.3929   -1.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407    1.8205   -1.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344    0.6103   -0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019    0.0269   -0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0388   -1.4434   -1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4493   -1.9150   -0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071   -2.3777    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3355   -2.7950    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0717   -2.7358   -0.7893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5771   -2.2928   -1.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2698   -1.8773   -2.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5875    0.5074    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005    1.4436    0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1383    1.9100    1.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6667    1.4414    2.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561    0.5060    2.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.0631    1.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729   -0.0071   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742    0.5240   -0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220   -0.1644   -0.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602    0.0081    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788   -1.1346   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0725   -2.1529    0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3339   -1.2573    1.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6671    0.0539    1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3389    3.9258   -1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086    3.5631   -3.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949    4.3377   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590    3.3469   -2.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042    2.3420   -1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6193    0.4999   -1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655   -1.9574   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6343   -1.7256   -1.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3979   -2.4304    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7671   -3.1578    1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2038   -2.2555   -2.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8119   -1.5075   -2.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0066    1.8442   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9333    2.6446    1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0783    1.7967    3.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066    0.1567    3.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521   -0.6702    1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969   -0.9555    0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5106    0.9348   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4896   -1.5976   -1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0055   -0.7634   -0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9786   -2.7647    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793   -2.7729    0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4534   -1.1195    1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9736   -1.6758    2.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3907    0.8801    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    0.2525    2.2065 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  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  6 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 22  3  1  0
 28 24  1  0
 14  9  1  0
 20 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 28 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   8.010   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001   6.470   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.335   5.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   4.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668   3.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002   4.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002   5.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668   6.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.336   3.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.669   4.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.003   3.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.003   1.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.337   1.080   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0     -14.670   1.850   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0     -14.670   3.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -13.337   4.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.336   1.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.002   1.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002  -0.460   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.336  -1.230   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.669  -0.460   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.669   1.080   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.001   3.390   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.001   1.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.755   0.945   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.231  -0.520   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.771  -0.520   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.247   0.945   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   23                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    9   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23    4   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   24                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0249743
HETATM    1  C1  UNL     1       3.271   3.588  -1.986  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.135   2.352  -1.333  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.922   1.733  -1.178  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.803   2.393  -1.706  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.441   1.821  -1.581  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.634   0.610  -0.950  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.002   0.027  -0.837  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.039  -1.443  -1.022  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.449  -1.915  -0.903  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.007  -2.378   0.268  1.00  0.00           C  
HETATM   11  C10 UNL     1      -5.335  -2.795   0.333  1.00  0.00           C  
HETATM   12  N1  UNL     1      -6.072  -2.736  -0.789  1.00  0.00           N  
HETATM   13  C11 UNL     1      -5.577  -2.293  -1.959  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.270  -1.877  -2.041  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.587   0.507   0.433  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.601   1.444   0.483  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.138   1.910   1.654  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.667   1.441   2.857  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.656   0.506   2.862  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.144   0.063   1.683  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.473  -0.007  -0.447  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.774   0.524  -0.541  1.00  0.00           C  
HETATM   23  O2  UNL     1       2.822  -0.164  -0.008  1.00  0.00           O  
HETATM   24  C21 UNL     1       4.160   0.008   0.097  1.00  0.00           C  
HETATM   25  C22 UNL     1       4.979  -1.135  -0.504  1.00  0.00           C  
HETATM   26  C23 UNL     1       5.073  -2.153   0.630  1.00  0.00           C  
HETATM   27  C24 UNL     1       5.334  -1.257   1.802  1.00  0.00           C  
HETATM   28  C25 UNL     1       4.667   0.054   1.534  1.00  0.00           C  
HETATM   29  H1  UNL     1       4.339   3.926  -1.925  1.00  0.00           H  
HETATM   30  H2  UNL     1       2.909   3.563  -3.044  1.00  0.00           H  
HETATM   31  H3  UNL     1       2.695   4.338  -1.396  1.00  0.00           H  
HETATM   32  H4  UNL     1       0.959   3.347  -2.203  1.00  0.00           H  
HETATM   33  H5  UNL     1      -1.304   2.342  -1.996  1.00  0.00           H  
HETATM   34  H6  UNL     1      -2.619   0.500  -1.650  1.00  0.00           H  
HETATM   35  H7  UNL     1      -1.466  -1.957  -0.198  1.00  0.00           H  
HETATM   36  H8  UNL     1      -1.634  -1.726  -1.999  1.00  0.00           H  
HETATM   37  H9  UNL     1      -3.398  -2.430   1.169  1.00  0.00           H  
HETATM   38  H10 UNL     1      -5.767  -3.158   1.258  1.00  0.00           H  
HETATM   39  H11 UNL     1      -6.204  -2.256  -2.863  1.00  0.00           H  
HETATM   40  H12 UNL     1      -3.812  -1.508  -2.964  1.00  0.00           H  
HETATM   41  H13 UNL     1      -4.007   1.844  -0.445  1.00  0.00           H  
HETATM   42  H14 UNL     1      -4.933   2.645   1.700  1.00  0.00           H  
HETATM   43  H15 UNL     1      -4.078   1.797   3.811  1.00  0.00           H  
HETATM   44  H16 UNL     1      -2.307   0.157   3.822  1.00  0.00           H  
HETATM   45  H17 UNL     1      -1.352  -0.670   1.718  1.00  0.00           H  
HETATM   46  H18 UNL     1       0.397  -0.955   0.058  1.00  0.00           H  
HETATM   47  H19 UNL     1       4.511   0.935  -0.378  1.00  0.00           H  
HETATM   48  H20 UNL     1       4.490  -1.598  -1.357  1.00  0.00           H  
HETATM   49  H21 UNL     1       6.006  -0.763  -0.683  1.00  0.00           H  
HETATM   50  H22 UNL     1       5.979  -2.765   0.397  1.00  0.00           H  
HETATM   51  H23 UNL     1       4.179  -2.773   0.717  1.00  0.00           H  
HETATM   52  H24 UNL     1       6.453  -1.119   1.864  1.00  0.00           H  
HETATM   53  H25 UNL     1       4.974  -1.676   2.763  1.00  0.00           H  
HETATM   54  H26 UNL     1       5.391   0.880   1.679  1.00  0.00           H  
HETATM   55  H27 UNL     1       3.808   0.253   2.207  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   22
CONECT    4    5   32
CONECT    5    6    6   33
CONECT    6    7   21
CONECT    7    8   15   34
CONECT    8    9   35   36
CONECT    9   10   10   14
CONECT   10   11   37
CONECT   11   12   12   38
CONECT   12   13
CONECT   13   14   14   39
CONECT   14   40
CONECT   15   16   16   20
CONECT   16   17   41
CONECT   17   18   18   42
CONECT   18   19   43
CONECT   19   20   20   44
CONECT   20   45
CONECT   21   22   22   46
CONECT   22   23
CONECT   23   24
CONECT   24   25   28   47
CONECT   25   26   48   49
CONECT   26   27   50   51
CONECT   27   28   52   53
CONECT   28   54   55
END

HMDB0249743
     RDKit          3D
4-(2-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-phenylethyl)pyridine
 55 58  0  0  0  0  0  0  0  0999 V2000
    3.2708    3.5884   -1.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348    2.3524   -1.3334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220    1.7329   -1.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032    2.3929   -1.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407    1.8205   -1.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344    0.6103   -0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019    0.0269   -0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0388   -1.4434   -1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4493   -1.9150   -0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071   -2.3777    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3355   -2.7950    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0717   -2.7358   -0.7893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5771   -2.2928   -1.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2698   -1.8773   -2.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5875    0.5074    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005    1.4436    0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1383    1.9100    1.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6667    1.4414    2.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561    0.5060    2.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.0631    1.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729   -0.0071   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742    0.5240   -0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220   -0.1644   -0.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602    0.0081    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788   -1.1346   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0725   -2.1529    0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3339   -1.2573    1.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6671    0.0539    1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3389    3.9258   -1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086    3.5631   -3.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949    4.3377   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590    3.3469   -2.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042    2.3420   -1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6193    0.4999   -1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655   -1.9574   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6343   -1.7256   -1.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3979   -2.4304    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7671   -3.1578    1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2038   -2.2555   -2.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8119   -1.5075   -2.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0066    1.8442   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9333    2.6446    1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0783    1.7967    3.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066    0.1567    3.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521   -0.6702    1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969   -0.9555    0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5106    0.9348   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4896   -1.5976   -1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0055   -0.7634   -0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9786   -2.7647    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793   -2.7729    0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4534   -1.1195    1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9736   -1.6758    2.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3907    0.8801    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    0.2525    2.2065 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  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  6 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 22  3  1  0
 28 24  1  0
 14  9  1  0
 20 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₂₇NO₂

Average Molecular Weight

373.496

Monoisotopic Molecular Weight

373.204179113

IUPAC Name

4-{2-[3-(cyclopentyloxy)-4-methoxyphenyl]-2-phenylethyl}pyridine

Traditional Name

4-{2-[3-(cyclopentyloxy)-4-methoxyphenyl]-2-phenylethyl}pyridine

CAS Registry Number

Not Available

SMILES

COC1=C(OC2CCCC2)C=C(C=C1)C(CC1=CC=NC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C25H27NO2/c1-27-24-12-11-21(18-25(24)28-22-9-5-6-10-22)23(20-7-3-2-4-8-20)17-19-13-15-26-16-14-19/h2-4,7-8,11-16,18,22-23H,5-6,9-10,17H2,1H3

InChI Key

UTUUPXBCDMQYRR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Pyridine
Heteroaromatic compound
Azacycle
Ether
Organoheterocyclic compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxygen compound
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)

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	6.06	ALOGPS
logP	5.75	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Basic)	5.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	31.35 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	112.22 m³·mol⁻¹	ChemAxon
Polarizability	42.58 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	192.725	30932474
DeepCCS	[M-H]-	190.367	30932474
DeepCCS	[M-2H]-	224.372	30932474
DeepCCS	[M+Na]+	200.031	30932474
AllCCS	[M+H]+	194.1	32859911
AllCCS	[M+H-H2O]+	191.3	32859911
AllCCS	[M+NH4]+	196.7	32859911
AllCCS	[M+Na]+	197.5	32859911
AllCCS	[M-H]-	195.7	32859911
AllCCS	[M+Na-2H]-	195.7	32859911
AllCCS	[M+HCOO]-	195.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	15.3242 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.59 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2289.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	306.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	229.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	190.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	247.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	709.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	660.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	121.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1625.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	477.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1649.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	481.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	409.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	362.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	459.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-(2-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-phenylethyl)pyridine	COC1=C(OC2CCCC2)C=C(C=C1)C(CC1=CC=NC=C1)C1=CC=CC=C1	3873.7	Standard polar	33892256
4-(2-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-phenylethyl)pyridine	COC1=C(OC2CCCC2)C=C(C=C1)C(CC1=CC=NC=C1)C1=CC=CC=C1	3024.1	Standard non polar	33892256
4-(2-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-phenylethyl)pyridine	COC1=C(OC2CCCC2)C=C(C=C1)C(CC1=CC=NC=C1)C1=CC=CC=C1	2943.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(2-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-phenylethyl)pyridine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01sl-6393000000-80fb0b733c1ca82e211d	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(2-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-phenylethyl)pyridine 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 - 4-(2-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-phenylethyl)pyridine 10V, Positive-QTOF	splash10-0ab9-1009000000-cd23b90e393d26360304	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-phenylethyl)pyridine 20V, Positive-QTOF	splash10-0a59-0469000000-4db9ef0f5ba43ab9f815	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-phenylethyl)pyridine 40V, Positive-QTOF	splash10-015c-6394000000-8e9e31356db0d5db0f91	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-phenylethyl)pyridine 10V, Negative-QTOF	splash10-00di-0009000000-037cc0c8c7b27943f1e0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-phenylethyl)pyridine 20V, Negative-QTOF	splash10-00di-1549000000-152e0b9e378350340095	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-phenylethyl)pyridine 40V, Negative-QTOF	splash10-0umm-1289000000-c73c254e659dfa7c47dc	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

8061550

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9885877

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 4-(2-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-phenylethyl)pyridine (HMDB0249743)

MOL for HMDB0249743 (4-(2-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-phenylethyl)pyridine)

3D MOL for HMDB0249743 (4-(2-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-phenylethyl)pyridine)

3D SDF for HMDB0249743 (4-(2-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-phenylethyl)pyridine)

3D-SDF for HMDB0249743 (4-(2-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-phenylethyl)pyridine)

PDB for HMDB0249743 (4-(2-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-phenylethyl)pyridine)

3D PDB for HMDB0249743 (4-(2-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-phenylethyl)pyridine)

SMILES for HMDB0249743 (4-(2-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-phenylethyl)pyridine)

INCHI for HMDB0249743 (4-(2-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-phenylethyl)pyridine)

Structure for HMDB0249743 (4-(2-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-phenylethyl)pyridine)

3D Structure for HMDB0249743 (4-(2-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-phenylethyl)pyridine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra