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Showing metabocard for 1-[2-[4-Methoxy-3-[3-(4-methoxyphenyl)propoxy]phenyl]ethyl]imidazole (HMDB0258329)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 19:45:10 UTC
Update Date2021-09-26 23:15:08 UTC
HMDB IDHMDB0258329
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-[2-[4-Methoxy-3-[3-(4-methoxyphenyl)propoxy]phenyl]ethyl]imidazole
Description1-(2-{4-methoxy-3-[3-(4-methoxyphenyl)propoxy]phenyl}ethyl)-1H-imidazole belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Based on a literature review very few articles have been published on 1-(2-{4-methoxy-3-[3-(4-methoxyphenyl)propoxy]phenyl}ethyl)-1H-imidazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-[2-[4-methoxy-3-[3-(4-methoxyphenyl)propoxy]phenyl]ethyl]imidazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-[2-[4-Methoxy-3-[3-(4-methoxyphenyl)propoxy]phenyl]ethyl]imidazole is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0258329 (1-[2-[4-Methoxy-3-[3-(4-methoxyphenyl)propoxy]phenyl]ethyl]imidazole)


  Mrv1652309112121452D          

 27 29  0  0  0  0            999 V2000
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    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
   -0.7145   -2.0625    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   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    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
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4694   -2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0215   -2.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6090   -3.4670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8020   -3.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   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
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 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  2  0  0  0  0
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 24 25  2  0  0  0  0
 21 25  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
Download

3D MOL for HMDB0258329 (1-[2-[4-Methoxy-3-[3-(4-methoxyphenyl)propoxy]phenyl]ethyl]imidazole)

HMDB0258329
     RDKit          3D
1-[2-[4-Methoxy-3-[3-(4-methoxyphenyl)propoxy]phenyl]ethyl]imidazole
 53 55  0  0  0  0  0  0  0  0999 V2000
    6.9525    2.3426    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7390    1.1851    0.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5327    0.5095    0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544   -0.6212    1.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731   -1.3081    1.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868   -0.8886    0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318   -1.6518    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331   -1.1627    1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607    0.2928    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0653    0.5729   -0.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    0.2483   -0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0899   -0.4936   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549   -0.8178   -0.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2653   -1.6225   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2852   -0.8204    0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6834    0.0058    1.4587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4763   -0.3667    2.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8906    0.6864    3.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7666    1.6617    2.4772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2478    1.2605    1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3694   -0.3561   -2.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665    0.4079   -2.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2528    0.6903   -2.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1993    1.4566   -2.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289    1.9319   -4.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808    0.2440   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5673    0.9271   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2074    3.0846    0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9978    2.7053    0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7961    2.1101   -0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0040   -0.9618    2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8311   -2.2037    1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694   -2.7187    0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249   -1.6145   -0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2761   -1.2304    2.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426   -1.8119    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5626    0.8150    1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840    0.6838    1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230   -0.8521    0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8021   -2.2994   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7720   -2.3001    0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9749   -1.5234    0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9135   -0.1966   -0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7171   -1.3300    3.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5810    0.7406    4.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2734    1.8565    0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442   -0.5898   -2.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720    0.7655   -3.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6453    2.2857   -4.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076    1.0644   -4.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0987    2.7225   -4.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    0.6255   -0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925    1.8194   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
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  9 10  1  0
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 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
  6 26  1  0
 26 27  2  0
 27  3  1  0
 23 11  1  0
 20 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
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 12 39  1  0
 14 40  1  0
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 17 44  1  0
 18 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
M  END
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3D SDF for HMDB0258329 (1-[2-[4-Methoxy-3-[3-(4-methoxyphenyl)propoxy]phenyl]ethyl]imidazole)


  Mrv1652309112121452D          

 27 29  0  0  0  0            999 V2000
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    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
   -0.7145   -2.0625    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   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    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
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4694   -2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0215   -2.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6090   -3.4670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8020   -3.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   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  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  1  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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  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
 21 25  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258329

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(CCCOC2=C(OC)C=CC(CCN3C=CN=C3)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N2O3/c1-25-20-8-5-18(6-9-20)4-3-15-27-22-16-19(7-10-21(22)26-2)11-13-24-14-12-23-17-24/h5-10,12,14,16-17H,3-4,11,13,15H2,1-2H3

> <INCHI_KEY>
FCBRFERWWOBAJC-UHFFFAOYSA-N

> <FORMULA>
C22H26N2O3

> <MOLECULAR_WEIGHT>
366.461

> <EXACT_MASS>
366.194342705

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
41.85515147573147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-{4-methoxy-3-[3-(4-methoxyphenyl)propoxy]phenyl}ethyl)-1H-imidazole

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
4.076275371333333

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.78705230733245

> <JCHEM_POLAR_SURFACE_AREA>
45.510000000000005

> <JCHEM_REFRACTIVITY>
106.6353

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-{4-methoxy-3-[3-(4-methoxyphenyl)propoxy]phenyl}ethyl)imidazole

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0258329 (1-[2-[4-Methoxy-3-[3-(4-methoxyphenyl)propoxy]phenyl]ethyl]imidazole)

HMDB0258329
     RDKit          3D
1-[2-[4-Methoxy-3-[3-(4-methoxyphenyl)propoxy]phenyl]ethyl]imidazole
 53 55  0  0  0  0  0  0  0  0999 V2000
    6.9525    2.3426    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7390    1.1851    0.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5327    0.5095    0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544   -0.6212    1.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731   -1.3081    1.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868   -0.8886    0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318   -1.6518    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331   -1.1627    1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607    0.2928    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0653    0.5729   -0.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    0.2483   -0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0899   -0.4936   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549   -0.8178   -0.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2653   -1.6225   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2852   -0.8204    0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6834    0.0058    1.4587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4763   -0.3667    2.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8906    0.6864    3.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7666    1.6617    2.4772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2478    1.2605    1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3694   -0.3561   -2.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665    0.4079   -2.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2528    0.6903   -2.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1993    1.4566   -2.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289    1.9319   -4.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808    0.2440   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5673    0.9271   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2074    3.0846    0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9978    2.7053    0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7961    2.1101   -0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0040   -0.9618    2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8311   -2.2037    1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694   -2.7187    0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249   -1.6145   -0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2761   -1.2304    2.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426   -1.8119    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5626    0.8150    1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840    0.6838    1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230   -0.8521    0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8021   -2.2994   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7720   -2.3001    0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9749   -1.5234    0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9135   -0.1966   -0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7171   -1.3300    3.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5810    0.7406    4.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2734    1.8565    0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442   -0.5898   -2.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720    0.7655   -3.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6453    2.2857   -4.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076    1.0644   -4.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0987    2.7225   -4.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    0.6255   -0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925    1.8194   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
  6 26  1  0
 26 27  2  0
 27  3  1  0
 23 11  1  0
 20 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 12 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 18 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
M  END
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PDB for HMDB0258329 (1-[2-[4-Methoxy-3-[3-(4-methoxyphenyl)propoxy]phenyl]ethyl]imidazole)

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      -6.668  -8.470   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -6.160   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  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      10.669  -4.620   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      12.076  -3.994   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.107  -5.138   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      12.337  -6.472   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      10.830  -6.152   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+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    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   26                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   13                                                       
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   21                                                       
CONECT   26   14   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END
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3D PDB for HMDB0258329 (1-[2-[4-Methoxy-3-[3-(4-methoxyphenyl)propoxy]phenyl]ethyl]imidazole)

COMPND    HMDB0258329
HETATM    1  C1  UNL     1       6.953   2.343   0.114  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.739   1.185   0.908  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.533   0.510   0.747  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.254  -0.621   1.482  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.073  -1.308   1.345  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.087  -0.889   0.442  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.832  -1.652   0.297  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.833  -1.163   1.317  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.561   0.293   1.085  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.065   0.573  -0.149  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.073   0.248  -0.810  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.090  -0.494  -0.291  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.255  -0.818  -0.999  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.265  -1.623  -0.319  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.285  -0.820   0.426  1.00  0.00           C  
HETATM   16  N1  UNL     1      -4.683   0.006   1.459  1.00  0.00           N  
HETATM   17  C14 UNL     1      -4.476  -0.367   2.730  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.891   0.686   3.387  1.00  0.00           C  
HETATM   19  N2  UNL     1      -3.767   1.662   2.477  1.00  0.00           N  
HETATM   20  C16 UNL     1      -4.248   1.261   1.290  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.369  -0.356  -2.289  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.367   0.408  -2.879  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.253   0.690  -2.135  1.00  0.00           C  
HETATM   24  O3  UNL     1      -0.199   1.457  -2.664  1.00  0.00           O  
HETATM   25  C20 UNL     1      -0.329   1.932  -4.007  1.00  0.00           C  
HETATM   26  C21 UNL     1       3.381   0.244  -0.286  1.00  0.00           C  
HETATM   27  C22 UNL     1       4.567   0.927  -0.142  1.00  0.00           C  
HETATM   28  H1  UNL     1       6.207   3.085   0.415  1.00  0.00           H  
HETATM   29  H2  UNL     1       7.998   2.705   0.190  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.796   2.110  -0.976  1.00  0.00           H  
HETATM   31  H4  UNL     1       6.004  -0.962   2.186  1.00  0.00           H  
HETATM   32  H5  UNL     1       3.831  -2.204   1.915  1.00  0.00           H  
HETATM   33  H6  UNL     1       2.069  -2.719   0.491  1.00  0.00           H  
HETATM   34  H7  UNL     1       1.425  -1.614  -0.734  1.00  0.00           H  
HETATM   35  H8  UNL     1       1.276  -1.230   2.355  1.00  0.00           H  
HETATM   36  H9  UNL     1      -0.043  -1.812   1.269  1.00  0.00           H  
HETATM   37  H10 UNL     1       1.563   0.815   1.183  1.00  0.00           H  
HETATM   38  H11 UNL     1      -0.084   0.684   1.929  1.00  0.00           H  
HETATM   39  H12 UNL     1      -2.023  -0.852   0.743  1.00  0.00           H  
HETATM   40  H13 UNL     1      -4.802  -2.299  -1.014  1.00  0.00           H  
HETATM   41  H14 UNL     1      -3.772  -2.300   0.428  1.00  0.00           H  
HETATM   42  H15 UNL     1      -5.975  -1.523   0.937  1.00  0.00           H  
HETATM   43  H16 UNL     1      -5.914  -0.197  -0.237  1.00  0.00           H  
HETATM   44  H17 UNL     1      -4.717  -1.330   3.199  1.00  0.00           H  
HETATM   45  H18 UNL     1      -3.581   0.741   4.435  1.00  0.00           H  
HETATM   46  H19 UNL     1      -4.273   1.856   0.366  1.00  0.00           H  
HETATM   47  H20 UNL     1      -4.244  -0.590  -2.846  1.00  0.00           H  
HETATM   48  H21 UNL     1      -2.472   0.766  -3.899  1.00  0.00           H  
HETATM   49  H22 UNL     1       0.645   2.286  -4.395  1.00  0.00           H  
HETATM   50  H23 UNL     1      -0.608   1.064  -4.669  1.00  0.00           H  
HETATM   51  H24 UNL     1      -1.099   2.722  -4.088  1.00  0.00           H  
HETATM   52  H25 UNL     1       2.672   0.626  -0.999  1.00  0.00           H  
HETATM   53  H26 UNL     1       4.792   1.819  -0.719  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   31
CONECT    5    6    6   32
CONECT    6    7   26
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   37   38
CONECT   10   11
CONECT   11   12   12   23
CONECT   12   13   39
CONECT   13   14   21   21
CONECT   14   15   40   41
CONECT   15   16   42   43
CONECT   16   17   20
CONECT   17   18   18   44
CONECT   18   19   45
CONECT   19   20   20
CONECT   20   46
CONECT   21   22   47
CONECT   22   23   23   48
CONECT   23   24
CONECT   24   25
CONECT   25   49   50   51
CONECT   26   27   27   52
CONECT   27   53
END
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SMILES for HMDB0258329 (1-[2-[4-Methoxy-3-[3-(4-methoxyphenyl)propoxy]phenyl]ethyl]imidazole)

COC1=CC=C(CCCOC2=C(OC)C=CC(CCN3C=CN=C3)=C2)C=C1
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INCHI for HMDB0258329 (1-[2-[4-Methoxy-3-[3-(4-methoxyphenyl)propoxy]phenyl]ethyl]imidazole)

InChI=1S/C22H26N2O3/c1-25-20-8-5-18(6-9-20)4-3-15-27-22-16-19(7-10-21(22)26-2)11-13-24-14-12-23-17-24/h5-10,12,14,16-17H,3-4,11,13,15H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC22H26N2O3
Average Molecular Weight366.461
Monoisotopic Molecular Weight366.194342705
IUPAC Name1-(2-{4-methoxy-3-[3-(4-methoxyphenyl)propoxy]phenyl}ethyl)-1H-imidazole
Traditional Name1-(2-{4-methoxy-3-[3-(4-methoxyphenyl)propoxy]phenyl}ethyl)imidazole
CAS Registry NumberNot Available
SMILES
COC1=CC=C(CCCOC2=C(OC)C=CC(CCN3C=CN=C3)=C2)C=C1
InChI Identifier
InChI=1S/C22H26N2O3/c1-25-20-8-5-18(6-9-20)4-3-15-27-22-16-19(7-10-21(22)26-2)11-13-24-14-12-23-17-24/h5-10,12,14,16-17H,3-4,11,13,15H2,1-2H3
InChI KeyFCBRFERWWOBAJC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassAnisoles
Direct ParentAnisoles
Alternative Parents
Substituents
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • N-substituted imidazole
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Ether
  • Organoheterocyclic compound
  • Azacycle
  • Organonitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.23ALOGPS
logP4.08ChemAxon
logS-5.2ALOGPS
pKa (Strongest Basic)6.79ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area45.51 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity106.64 m³·mol⁻¹ChemAxon
Polarizability41.86 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+193.57830932474
DeepCCS[M-H]-190.91830932474
DeepCCS[M-2H]-226.10330932474
DeepCCS[M+Na]+202.39330932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-[2-[4-Methoxy-3-[3-(4-methoxyphenyl)propoxy]phenyl]ethyl]imidazoleCOC1=CC=C(CCCOC2=C(OC)C=CC(CCN3C=CN=C3)=C2)C=C13885.8Standard polar33892256
1-[2-[4-Methoxy-3-[3-(4-methoxyphenyl)propoxy]phenyl]ethyl]imidazoleCOC1=CC=C(CCCOC2=C(OC)C=CC(CCN3C=CN=C3)=C2)C=C13045.2Standard non polar33892256
1-[2-[4-Methoxy-3-[3-(4-methoxyphenyl)propoxy]phenyl]ethyl]imidazoleCOC1=CC=C(CCCOC2=C(OC)C=CC(CCN3C=CN=C3)=C2)C=C13207.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-[2-[4-Methoxy-3-[3-(4-methoxyphenyl)propoxy]phenyl]ethyl]imidazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-00sr-6892000000-2f109d048964d1de4db62021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-[2-[4-Methoxy-3-[3-(4-methoxyphenyl)propoxy]phenyl]ethyl]imidazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID3757643
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4564402
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]