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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:35:54 UTC

Update Date

2021-09-26 23:00:48 UTC

HMDB ID

HMDB0249745

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-(2-(4-(3-Phenyl-2H-1-benzopyran-2-yl)phenoxy)ethyl)piperidine

Description

1-(2-(4-(3-Phenyl-2H-1-benzopyran-2-yl)phenoxy)ethyl)piperidine, also known as 2-(4-(2-N-piperidino)ethoxyphenyl)-3-phenyl(2H)benzo(b)pyran or cdri 85-287, belongs to the class of organic compounds known as flav-3-enes. These are flavonoids with a structure based on the 2-phenylchromene skeleton, with a double bond between the C3 and C4 carbon atoms of the chromene moiety. Based on a literature review very few articles have been published on 1-(2-(4-(3-Phenyl-2H-1-benzopyran-2-yl)phenoxy)ethyl)piperidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(2-(4-(3-phenyl-2h-1-benzopyran-2-yl)phenoxy)ethyl)piperidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(2-(4-(3-Phenyl-2H-1-benzopyran-2-yl)phenoxy)ethyl)piperidine 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          

 31 35  0  0  0  0            999 V2000
   -2.8579   -6.6000    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
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 N   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
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  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
 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
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
M  END

HMDB0249745
     RDKit          3D
1-(2-(4-(3-Phenyl-2H-1-benzopyran-2-yl)phenoxy)ethyl)piperidine
 60 64  0  0  0  0  0  0  0  0999 V2000
   -4.3829   -0.0926   -1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9004    0.3991    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9379    1.8292    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3997    2.7798   -0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4272    4.1426   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9831    4.5886    1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5151    3.6566    1.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919    2.3195    1.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2654   -0.4811    1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841   -0.2329    1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957    0.6936    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774    0.8998    0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954    0.1872    1.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129    0.2903    1.8888 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3379    1.0502    1.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7196    0.9325   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361   -0.3618   -0.4479 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4983   -0.4483   -1.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9426   -0.7186   -2.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8182   -0.2373   -0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4008   -0.9310    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9117   -1.1231    0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714   -0.7579    2.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773   -0.9585    2.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3690   -1.8615    0.8031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8563   -2.3761   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8007   -3.7577   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2882   -4.2735   -1.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8185   -3.4317   -2.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8653   -2.0573   -2.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3747   -1.5342   -1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8157    0.5130   -1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7538    2.4437   -1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8026    4.8383   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9940    5.6505    1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1623    4.0162    2.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1114    1.6483    2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054   -0.3199    2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    1.2696   -0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    1.6289    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    2.1374    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2231    0.9374    2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9606    1.3501   -0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6207    1.6068   -0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381    0.5220   -2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659   -1.2211   -2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1618   -1.7862   -2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2926   -0.1628   -2.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8751   -0.5274   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7880    0.8700   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7951   -0.3593    1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9257   -1.9135    0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6330   -0.9635    1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6984   -2.2140    0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988   -1.3534    3.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6410   -1.6945    2.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3742   -4.3887    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412   -5.3518   -1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1873   -3.9027   -3.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2798   -1.4076   -3.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 13 23  1  0
 23 24  2  0
  9 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31  1  1  0
  8  3  1  0
 24 10  1  0
 31 26  1  0
 22 17  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
M  END


  Mrv1652309112108362D          

 31 35  0  0  0  0            999 V2000
   -2.8579   -6.6000    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
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 N   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
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  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
 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
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249745

> <DATABASE_NAME>
hmdb

> <SMILES>
C(CN1CCCCC1)OC1=CC=C(C=C1)C1OC2=CC=CC=C2C=C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H29NO2/c1-3-9-22(10-4-1)26-21-24-11-5-6-12-27(24)31-28(26)23-13-15-25(16-14-23)30-20-19-29-17-7-2-8-18-29/h1,3-6,9-16,21,28H,2,7-8,17-20H2

> <INCHI_KEY>
DBHGMZQRJDUFGS-UHFFFAOYSA-N

> <FORMULA>
C28H29NO2

> <MOLECULAR_WEIGHT>
411.545

> <EXACT_MASS>
411.219829178

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
47.73360110427984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{2-[4-(3-phenyl-2H-chromen-2-yl)phenoxy]ethyl}piperidine

> <ALOGPS_LOGP>
6.26

> <JCHEM_LOGP>
6.188195678333332

> <ALOGPS_LOGS>
-6.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.839926545571034

> <JCHEM_POLAR_SURFACE_AREA>
21.700000000000003

> <JCHEM_REFRACTIVITY>
126.67850000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{2-[4-(3-phenyl-2H-chromen-2-yl)phenoxy]ethyl}piperidine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0249745
     RDKit          3D
1-(2-(4-(3-Phenyl-2H-1-benzopyran-2-yl)phenoxy)ethyl)piperidine
 60 64  0  0  0  0  0  0  0  0999 V2000
   -4.3829   -0.0926   -1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9004    0.3991    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9379    1.8292    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3997    2.7798   -0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4272    4.1426   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9831    4.5886    1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5151    3.6566    1.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919    2.3195    1.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2654   -0.4811    1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841   -0.2329    1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957    0.6936    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774    0.8998    0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954    0.1872    1.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129    0.2903    1.8888 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3379    1.0502    1.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7196    0.9325   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361   -0.3618   -0.4479 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4983   -0.4483   -1.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9426   -0.7186   -2.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8182   -0.2373   -0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4008   -0.9310    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9117   -1.1231    0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714   -0.7579    2.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773   -0.9585    2.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3690   -1.8615    0.8031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8563   -2.3761   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8007   -3.7577   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2882   -4.2735   -1.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8185   -3.4317   -2.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8653   -2.0573   -2.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3747   -1.5342   -1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8157    0.5130   -1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7538    2.4437   -1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8026    4.8383   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9940    5.6505    1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1623    4.0162    2.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1114    1.6483    2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054   -0.3199    2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    1.2696   -0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    1.6289    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    2.1374    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2231    0.9374    2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9606    1.3501   -0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6207    1.6068   -0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381    0.5220   -2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659   -1.2211   -2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1618   -1.7862   -2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2926   -0.1628   -2.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8751   -0.5274   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7880    0.8700   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7951   -0.3593    1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9257   -1.9135    0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6330   -0.9635    1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6984   -2.2140    0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988   -1.3534    3.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6410   -1.6945    2.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3742   -4.3887    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412   -5.3518   -1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1873   -3.9027   -3.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2798   -1.4076   -3.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 13 23  1  0
 23 24  2  0
  9 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31  1  1  0
  8  3  1  0
 24 10  1  0
 31 26  1  0
 22 17  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  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      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -5.335  -9.240   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    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   25                                                  
CONECT   17   16   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19   25                                                  
CONECT   25   24   16                                                       
CONECT   26   17   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

COMPND    HMDB0249745
HETATM    1  C1  UNL     1      -4.383  -0.093  -1.016  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.900   0.399   0.106  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.938   1.829   0.351  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.400   2.780  -0.523  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.427   4.143  -0.209  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.983   4.589   1.013  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.515   3.657   1.907  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.492   2.319   1.590  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.265  -0.481   1.085  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.784  -0.233   1.235  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.096   0.694   0.497  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.277   0.900   0.686  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.995   0.187   1.613  1.00  0.00           C  
HETATM   14  O1  UNL     1       2.313   0.290   1.889  1.00  0.00           O  
HETATM   15  C14 UNL     1       3.338   1.050   1.404  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.720   0.932  -0.015  1.00  0.00           C  
HETATM   17  N1  UNL     1       4.136  -0.362  -0.448  1.00  0.00           N  
HETATM   18  C16 UNL     1       4.498  -0.448  -1.817  1.00  0.00           C  
HETATM   19  C17 UNL     1       5.943  -0.719  -2.070  1.00  0.00           C  
HETATM   20  C18 UNL     1       6.818  -0.237  -0.940  1.00  0.00           C  
HETATM   21  C19 UNL     1       6.401  -0.931   0.314  1.00  0.00           C  
HETATM   22  C20 UNL     1       4.912  -1.123   0.449  1.00  0.00           C  
HETATM   23  C21 UNL     1       0.271  -0.758   2.359  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.077  -0.959   2.172  1.00  0.00           C  
HETATM   25  O2  UNL     1      -3.369  -1.862   0.803  1.00  0.00           O  
HETATM   26  C23 UNL     1      -3.856  -2.376  -0.364  1.00  0.00           C  
HETATM   27  C24 UNL     1      -3.801  -3.758  -0.545  1.00  0.00           C  
HETATM   28  C25 UNL     1      -4.288  -4.274  -1.712  1.00  0.00           C  
HETATM   29  C26 UNL     1      -4.818  -3.432  -2.675  1.00  0.00           C  
HETATM   30  C27 UNL     1      -4.865  -2.057  -2.477  1.00  0.00           C  
HETATM   31  C28 UNL     1      -4.375  -1.534  -1.303  1.00  0.00           C  
HETATM   32  H1  UNL     1      -4.816   0.513  -1.800  1.00  0.00           H  
HETATM   33  H2  UNL     1      -4.754   2.444  -1.495  1.00  0.00           H  
HETATM   34  H3  UNL     1      -4.803   4.838  -0.941  1.00  0.00           H  
HETATM   35  H4  UNL     1      -3.994   5.650   1.283  1.00  0.00           H  
HETATM   36  H5  UNL     1      -3.162   4.016   2.879  1.00  0.00           H  
HETATM   37  H6  UNL     1      -3.111   1.648   2.344  1.00  0.00           H  
HETATM   38  H7  UNL     1      -3.705  -0.320   2.093  1.00  0.00           H  
HETATM   39  H8  UNL     1      -1.626   1.270  -0.258  1.00  0.00           H  
HETATM   40  H9  UNL     1       0.783   1.629   0.106  1.00  0.00           H  
HETATM   41  H10 UNL     1       3.045   2.137   1.565  1.00  0.00           H  
HETATM   42  H11 UNL     1       4.223   0.937   2.081  1.00  0.00           H  
HETATM   43  H12 UNL     1       2.961   1.350  -0.686  1.00  0.00           H  
HETATM   44  H13 UNL     1       4.621   1.607  -0.164  1.00  0.00           H  
HETATM   45  H14 UNL     1       4.238   0.522  -2.308  1.00  0.00           H  
HETATM   46  H15 UNL     1       3.866  -1.221  -2.344  1.00  0.00           H  
HETATM   47  H16 UNL     1       6.162  -1.786  -2.293  1.00  0.00           H  
HETATM   48  H17 UNL     1       6.293  -0.163  -2.988  1.00  0.00           H  
HETATM   49  H18 UNL     1       7.875  -0.527  -1.147  1.00  0.00           H  
HETATM   50  H19 UNL     1       6.788   0.870  -0.879  1.00  0.00           H  
HETATM   51  H20 UNL     1       6.795  -0.359   1.193  1.00  0.00           H  
HETATM   52  H21 UNL     1       6.926  -1.914   0.354  1.00  0.00           H  
HETATM   53  H22 UNL     1       4.633  -0.963   1.484  1.00  0.00           H  
HETATM   54  H23 UNL     1       4.698  -2.214   0.239  1.00  0.00           H  
HETATM   55  H24 UNL     1       0.799  -1.353   3.113  1.00  0.00           H  
HETATM   56  H25 UNL     1      -1.641  -1.694   2.753  1.00  0.00           H  
HETATM   57  H26 UNL     1      -3.374  -4.389   0.240  1.00  0.00           H  
HETATM   58  H27 UNL     1      -4.241  -5.352  -1.845  1.00  0.00           H  
HETATM   59  H28 UNL     1      -5.187  -3.903  -3.575  1.00  0.00           H  
HETATM   60  H29 UNL     1      -5.280  -1.408  -3.232  1.00  0.00           H  
CONECT    1    2    2   31   32
CONECT    2    3    9
CONECT    3    4    4    8
CONECT    4    5   33
CONECT    5    6    6   34
CONECT    6    7   35
CONECT    7    8    8   36
CONECT    8   37
CONECT    9   10   25   38
CONECT   10   11   11   24
CONECT   11   12   39
CONECT   12   13   13   40
CONECT   13   14   23
CONECT   14   15
CONECT   15   16   41   42
CONECT   16   17   43   44
CONECT   17   18   22
CONECT   18   19   45   46
CONECT   19   20   47   48
CONECT   20   21   49   50
CONECT   21   22   51   52
CONECT   22   53   54
CONECT   23   24   24   55
CONECT   24   56
CONECT   25   26
CONECT   26   27   27   31
CONECT   27   28   57
CONECT   28   29   29   58
CONECT   29   30   59
CONECT   30   31   31   60
END

HMDB0249745
     RDKit          3D
1-(2-(4-(3-Phenyl-2H-1-benzopyran-2-yl)phenoxy)ethyl)piperidine
 60 64  0  0  0  0  0  0  0  0999 V2000
   -4.3829   -0.0926   -1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9004    0.3991    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9379    1.8292    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3997    2.7798   -0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4272    4.1426   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9831    4.5886    1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5151    3.6566    1.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919    2.3195    1.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2654   -0.4811    1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841   -0.2329    1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957    0.6936    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774    0.8998    0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954    0.1872    1.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129    0.2903    1.8888 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3379    1.0502    1.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7196    0.9325   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361   -0.3618   -0.4479 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4983   -0.4483   -1.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9426   -0.7186   -2.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8182   -0.2373   -0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4008   -0.9310    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9117   -1.1231    0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714   -0.7579    2.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773   -0.9585    2.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3690   -1.8615    0.8031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8563   -2.3761   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8007   -3.7577   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2882   -4.2735   -1.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8185   -3.4317   -2.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8653   -2.0573   -2.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3747   -1.5342   -1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8157    0.5130   -1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7538    2.4437   -1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8026    4.8383   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9940    5.6505    1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1623    4.0162    2.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1114    1.6483    2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054   -0.3199    2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    1.2696   -0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    1.6289    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    2.1374    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2231    0.9374    2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9606    1.3501   -0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6207    1.6068   -0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381    0.5220   -2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659   -1.2211   -2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1618   -1.7862   -2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2926   -0.1628   -2.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8751   -0.5274   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7880    0.8700   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7951   -0.3593    1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9257   -1.9135    0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6330   -0.9635    1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6984   -2.2140    0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988   -1.3534    3.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6410   -1.6945    2.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3742   -4.3887    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412   -5.3518   -1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1873   -3.9027   -3.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2798   -1.4076   -3.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(4-(2-N-Piperidino)ethoxyphenyl)-3-phenyl(2H)benzo(b)pyran	HMDB
2-(4-(2-Piperidinoethoxy)phenyl)-3-phenyl-2H-1-benzopyran	HMDB
CDRI 85-287	HMDB
CDRI-85-287	HMDB
PEPP	HMDB

Chemical Formula

C₂₈H₂₉NO₂

Average Molecular Weight

411.545

Monoisotopic Molecular Weight

411.219829178

IUPAC Name

1-{2-[4-(3-phenyl-2H-chromen-2-yl)phenoxy]ethyl}piperidine

Traditional Name

1-{2-[4-(3-phenyl-2H-chromen-2-yl)phenoxy]ethyl}piperidine

CAS Registry Number

Not Available

SMILES

C(CN1CCCCC1)OC1=CC=C(C=C1)C1OC2=CC=CC=C2C=C1C1=CC=CC=C1

InChI Identifier

InChI=1S/C28H29NO2/c1-3-9-22(10-4-1)26-21-24-11-5-6-12-27(24)31-28(26)23-13-15-25(16-14-23)30-20-19-29-17-7-2-8-18-29/h1,3-6,9-16,21,28H,2,7-8,17-20H2

InChI Key

DBHGMZQRJDUFGS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flav-3-enes. These are flavonoids with a structure based on the 2-phenylchromene skeleton, with a double bond between the C3 and C4 carbon atoms of the chromene moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flav-3-enes

Direct Parent

Flav-3-enes

Alternative Parents

Substituents

Isoflav-3-ene skeleton
Isoflavonoid skeleton
Isoflavonoid
Flav-3-ene
Stilbene
Benzopyran
1-benzopyran
Phenoxy compound
Phenol ether
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Piperidine
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Azacycle
Oxacycle
Ether
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	6.26	ALOGPS
logP	6.19	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Basic)	8.84	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	21.7 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	126.68 m³·mol⁻¹	ChemAxon
Polarizability	47.73 Å³	ChemAxon
Number of Rings	5	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]+	200.086	30932474
DeepCCS	[M-H]-	197.728	30932474
DeepCCS	[M-2H]-	231.975	30932474
DeepCCS	[M+Na]+	207.476	30932474
AllCCS	[M+H]+	205.9	32859911
AllCCS	[M+H-H2O]+	203.4	32859911
AllCCS	[M+NH4]+	208.2	32859911
AllCCS	[M+Na]+	208.9	32859911
AllCCS	[M-H]-	203.6	32859911
AllCCS	[M+Na-2H]-	203.7	32859911
AllCCS	[M+HCOO]-	203.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	17.1393 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.4 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2730.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	372.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	260.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	210.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	422.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	830.7 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	793.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	138.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1759.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	646.5 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	1782.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	514.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	435.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	259.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	187.4 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	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(2-(4-(3-Phenyl-2H-1-benzopyran-2-yl)phenoxy)ethyl)piperidine	C(CN1CCCCC1)OC1=CC=C(C=C1)C1OC2=CC=CC=C2C=C1C1=CC=CC=C1	4692.3	Standard polar	33892256
1-(2-(4-(3-Phenyl-2H-1-benzopyran-2-yl)phenoxy)ethyl)piperidine	C(CN1CCCCC1)OC1=CC=C(C=C1)C1OC2=CC=CC=C2C=C1C1=CC=CC=C1	3357.0	Standard non polar	33892256
1-(2-(4-(3-Phenyl-2H-1-benzopyran-2-yl)phenoxy)ethyl)piperidine	C(CN1CCCCC1)OC1=CC=C(C=C1)C1OC2=CC=CC=C2C=C1C1=CC=CC=C1	3447.4	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 - 1-(2-(4-(3-Phenyl-2H-1-benzopyran-2-yl)phenoxy)ethyl)piperidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9013000000-f23fda9a194e244d366e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2-(4-(3-Phenyl-2H-1-benzopyran-2-yl)phenoxy)ethyl)piperidine 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 - 1-(2-(4-(3-Phenyl-2H-1-benzopyran-2-yl)phenoxy)ethyl)piperidine 10V, Positive-QTOF	splash10-03di-0000900000-3edf17ed5ee986b2835b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-(4-(3-Phenyl-2H-1-benzopyran-2-yl)phenoxy)ethyl)piperidine 20V, Positive-QTOF	splash10-03di-0312900000-338fff68db39a7eaad68	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-(4-(3-Phenyl-2H-1-benzopyran-2-yl)phenoxy)ethyl)piperidine 40V, Positive-QTOF	splash10-01q9-9701100000-8cf3b7fa70c25d228854	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-(4-(3-Phenyl-2H-1-benzopyran-2-yl)phenoxy)ethyl)piperidine 10V, Negative-QTOF	splash10-03di-0000900000-372d870b9b5421af027f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-(4-(3-Phenyl-2H-1-benzopyran-2-yl)phenoxy)ethyl)piperidine 20V, Negative-QTOF	splash10-03di-0010900000-837d2cfaf83c3ab17ae0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-(4-(3-Phenyl-2H-1-benzopyran-2-yl)phenoxy)ethyl)piperidine 40V, Negative-QTOF	splash10-0005-2490000000-70a7fef48ed5cf25f8cb	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

140263

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

159508

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 1-(2-(4-(3-Phenyl-2H-1-benzopyran-2-yl)phenoxy)ethyl)piperidine (HMDB0249745)

MOL for HMDB0249745 (1-(2-(4-(3-Phenyl-2H-1-benzopyran-2-yl)phenoxy)ethyl)piperidine)

3D MOL for HMDB0249745 (1-(2-(4-(3-Phenyl-2H-1-benzopyran-2-yl)phenoxy)ethyl)piperidine)

3D SDF for HMDB0249745 (1-(2-(4-(3-Phenyl-2H-1-benzopyran-2-yl)phenoxy)ethyl)piperidine)

3D-SDF for HMDB0249745 (1-(2-(4-(3-Phenyl-2H-1-benzopyran-2-yl)phenoxy)ethyl)piperidine)

PDB for HMDB0249745 (1-(2-(4-(3-Phenyl-2H-1-benzopyran-2-yl)phenoxy)ethyl)piperidine)

3D PDB for HMDB0249745 (1-(2-(4-(3-Phenyl-2H-1-benzopyran-2-yl)phenoxy)ethyl)piperidine)

SMILES for HMDB0249745 (1-(2-(4-(3-Phenyl-2H-1-benzopyran-2-yl)phenoxy)ethyl)piperidine)

INCHI for HMDB0249745 (1-(2-(4-(3-Phenyl-2H-1-benzopyran-2-yl)phenoxy)ethyl)piperidine)

Structure for HMDB0249745 (1-(2-(4-(3-Phenyl-2H-1-benzopyran-2-yl)phenoxy)ethyl)piperidine)

3D Structure for HMDB0249745 (1-(2-(4-(3-Phenyl-2H-1-benzopyran-2-yl)phenoxy)ethyl)piperidine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra