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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:58:00 UTC

Update Date

2021-09-26 23:01:11 UTC

HMDB ID

HMDB0249998

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-(2,3-Bis((4-methoxyphenyl)methoxy)propyl)-1H-imidazole

Description

1-(2,3-Bis((4-methoxyphenyl)methoxy)propyl)-1H-imidazole belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene). Based on a literature review a small amount of articles have been published on 1-(2,3-Bis((4-methoxyphenyl)methoxy)propyl)-1H-imidazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(2,3-bis((4-methoxyphenyl)methoxy)propyl)-1h-imidazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(2,3-Bis((4-methoxyphenyl)methoxy)propyl)-1H-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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112108582D          

 28 30  0  0  0  0            999 V2000
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731   -1.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800   -1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5925   -2.1975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0405   -2.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    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  1  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
 14 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0249998
     RDKit          3D
1-(2,3-Bis((4-methoxyphenyl)methoxy)propyl)-1H-imidazole
 54 56  0  0  0  0  0  0  0  0999 V2000
    3.6985    4.8718    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916    4.0224    1.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955    2.6525    0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779    1.8525    1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382    0.5039    1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504   -0.0906    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898   -1.5342   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468   -2.0984    0.1441 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787   -1.5277   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1805   -2.1716   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944   -3.6013   -0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612   -4.4605   -0.2603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5762   -5.1451    0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017   -5.8722    1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781   -5.6250    0.3909 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0160   -4.7691   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529   -2.0252    0.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568   -1.2518    1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5560    0.1454    0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731    0.5489   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898    1.8478   -1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3747    2.7715   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493    4.1080   -0.6910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8906    4.4796   -1.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392    2.4175    0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481    1.0969    1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753    0.6871   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064    2.0524   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673    5.9343    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6669    4.7895    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7776    4.7552   -0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444    2.3427    2.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086   -0.0934    1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0814   -2.0727    0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7873   -1.6912   -1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4979   -1.6258   -1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0769   -0.4628   -0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8695   -1.6140   -1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751   -3.5566   -2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062   -4.0414   -0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5431   -5.1445    1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5966   -6.5333    2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5684   -4.3836   -1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5899   -1.7464    0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7543   -1.1936    2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420   -0.1355   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5636    2.1795   -1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025    3.8275   -2.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9720    4.2155   -1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7734    5.5575   -2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1687    3.1358    1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714    0.7722    2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0224    0.2382   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2341    2.6619   -0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
  6 27  1  0
 27 28  2  0
 28  3  1  0
 16 12  1  0
 26 19  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
  7 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 20 46  1  0
 21 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
M  END


  Mrv1652309112108582D          

 28 30  0  0  0  0            999 V2000
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731   -1.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800   -1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5925   -2.1975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0405   -2.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    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  1  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
 14 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249998

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(COCC(CN2C=CN=C2)OCC2=CC=C(OC)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N2O4/c1-25-20-7-3-18(4-8-20)14-27-16-22(13-24-12-11-23-17-24)28-15-19-5-9-21(26-2)10-6-19/h3-12,17,22H,13-16H2,1-2H3

> <INCHI_KEY>
ZLIIQVXHJXBQEO-UHFFFAOYSA-N

> <FORMULA>
C22H26N2O4

> <MOLECULAR_WEIGHT>
382.46

> <EXACT_MASS>
382.189257325

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.49523370274764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2,3-bis[(4-methoxyphenyl)methoxy]propyl}-1H-imidazole

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.177871615333334

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.769320268494195

> <JCHEM_POLAR_SURFACE_AREA>
54.74000000000001

> <JCHEM_REFRACTIVITY>
107.81830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{2,3-bis[(4-methoxyphenyl)methoxy]propyl}imidazole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249998
     RDKit          3D
1-(2,3-Bis((4-methoxyphenyl)methoxy)propyl)-1H-imidazole
 54 56  0  0  0  0  0  0  0  0999 V2000
    3.6985    4.8718    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916    4.0224    1.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955    2.6525    0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779    1.8525    1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382    0.5039    1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504   -0.0906    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898   -1.5342   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468   -2.0984    0.1441 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787   -1.5277   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1805   -2.1716   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944   -3.6013   -0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612   -4.4605   -0.2603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5762   -5.1451    0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017   -5.8722    1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781   -5.6250    0.3909 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0160   -4.7691   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529   -2.0252    0.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568   -1.2518    1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5560    0.1454    0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731    0.5489   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898    1.8478   -1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3747    2.7715   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493    4.1080   -0.6910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8906    4.4796   -1.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392    2.4175    0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481    1.0969    1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753    0.6871   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064    2.0524   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673    5.9343    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6669    4.7895    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7776    4.7552   -0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444    2.3427    2.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086   -0.0934    1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0814   -2.0727    0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7873   -1.6912   -1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4979   -1.6258   -1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0769   -0.4628   -0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8695   -1.6140   -1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751   -3.5566   -2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062   -4.0414   -0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5431   -5.1445    1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5966   -6.5333    2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5684   -4.3836   -1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5899   -1.7464    0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7543   -1.1936    2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420   -0.1355   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5636    2.1795   -1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025    3.8275   -2.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9720    4.2155   -1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7734    5.5575   -2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1687    3.1358    1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714    0.7722    2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0224    0.2382   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2341    2.6619   -0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
  6 27  1  0
 27 28  2  0
 28  3  1  0
 16 12  1  0
 26 19  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
  7 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 20 46  1  0
 21 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  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  -5.390   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       8.002  -4.620   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       8.163  -3.088   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.669  -2.768   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      10.439  -4.102   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       9.409  -5.246   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      16.004  -9.240   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   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14                                                       
CONECT   19   12   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0249998
HETATM    1  C1  UNL     1       3.699   4.872   0.556  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.792   4.022   1.181  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.695   2.652   0.888  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.778   1.853   1.537  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.638   0.504   1.292  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.450  -0.091   0.351  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.390  -1.534  -0.001  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.147  -2.098   0.144  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.179  -1.528  -0.654  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.181  -2.172  -0.457  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.194  -3.601  -0.934  1.00  0.00           C  
HETATM   12  N1  UNL     1      -0.261  -4.461  -0.260  1.00  0.00           N  
HETATM   13  C10 UNL     1      -0.576  -5.145   0.854  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.502  -5.872   1.265  1.00  0.00           C  
HETATM   15  N2  UNL     1       1.478  -5.625   0.391  1.00  0.00           N  
HETATM   16  C12 UNL     1       1.016  -4.769  -0.534  1.00  0.00           C  
HETATM   17  O3  UNL     1      -1.553  -2.025   0.852  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.657  -1.252   1.090  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.556   0.145   0.621  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.173   0.549  -0.556  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.090   1.848  -1.014  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.375   2.772  -0.284  1.00  0.00           C  
HETATM   23  O4  UNL     1      -2.249   4.108  -0.691  1.00  0.00           O  
HETATM   24  C18 UNL     1      -2.891   4.480  -1.894  1.00  0.00           C  
HETATM   25  C19 UNL     1      -1.739   2.417   0.900  1.00  0.00           C  
HETATM   26  C20 UNL     1      -1.848   1.097   1.327  1.00  0.00           C  
HETATM   27  C21 UNL     1       3.375   0.687  -0.312  1.00  0.00           C  
HETATM   28  C22 UNL     1       3.506   2.052  -0.053  1.00  0.00           C  
HETATM   29  H1  UNL     1       3.367   5.934   0.740  1.00  0.00           H  
HETATM   30  H2  UNL     1       4.667   4.790   1.101  1.00  0.00           H  
HETATM   31  H3  UNL     1       3.778   4.755  -0.523  1.00  0.00           H  
HETATM   32  H4  UNL     1       1.144   2.343   2.278  1.00  0.00           H  
HETATM   33  H5  UNL     1       0.909  -0.093   1.824  1.00  0.00           H  
HETATM   34  H6  UNL     1       3.081  -2.073   0.673  1.00  0.00           H  
HETATM   35  H7  UNL     1       2.787  -1.691  -1.026  1.00  0.00           H  
HETATM   36  H8  UNL     1       0.498  -1.626  -1.733  1.00  0.00           H  
HETATM   37  H9  UNL     1       0.077  -0.463  -0.372  1.00  0.00           H  
HETATM   38  H10 UNL     1      -1.869  -1.614  -1.125  1.00  0.00           H  
HETATM   39  H11 UNL     1      -0.975  -3.557  -2.042  1.00  0.00           H  
HETATM   40  H12 UNL     1      -2.206  -4.041  -0.853  1.00  0.00           H  
HETATM   41  H13 UNL     1      -1.543  -5.145   1.381  1.00  0.00           H  
HETATM   42  H14 UNL     1       0.597  -6.533   2.123  1.00  0.00           H  
HETATM   43  H15 UNL     1       1.568  -4.384  -1.367  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.590  -1.746   0.719  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.754  -1.194   2.215  1.00  0.00           H  
HETATM   46  H18 UNL     1      -3.742  -0.136  -1.156  1.00  0.00           H  
HETATM   47  H19 UNL     1      -3.564   2.179  -1.928  1.00  0.00           H  
HETATM   48  H20 UNL     1      -2.503   3.827  -2.701  1.00  0.00           H  
HETATM   49  H21 UNL     1      -3.972   4.215  -1.754  1.00  0.00           H  
HETATM   50  H22 UNL     1      -2.773   5.558  -2.084  1.00  0.00           H  
HETATM   51  H23 UNL     1      -1.169   3.136   1.490  1.00  0.00           H  
HETATM   52  H24 UNL     1      -1.371   0.772   2.242  1.00  0.00           H  
HETATM   53  H25 UNL     1       4.022   0.238  -1.054  1.00  0.00           H  
HETATM   54  H26 UNL     1       4.234   2.662  -0.575  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   28
CONECT    4    5   32
CONECT    5    6    6   33
CONECT    6    7   27
CONECT    7    8   34   35
CONECT    8    9
CONECT    9   10   36   37
CONECT   10   11   17   38
CONECT   11   12   39   40
CONECT   12   13   16
CONECT   13   14   14   41
CONECT   14   15   42
CONECT   15   16   16
CONECT   16   43
CONECT   17   18
CONECT   18   19   44   45
CONECT   19   20   20   26
CONECT   20   21   46
CONECT   21   22   22   47
CONECT   22   23   25
CONECT   23   24
CONECT   24   48   49   50
CONECT   25   26   26   51
CONECT   26   52
CONECT   27   28   28   53
CONECT   28   54
END

HMDB0249998
     RDKit          3D
1-(2,3-Bis((4-methoxyphenyl)methoxy)propyl)-1H-imidazole
 54 56  0  0  0  0  0  0  0  0999 V2000
    3.6985    4.8718    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916    4.0224    1.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955    2.6525    0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779    1.8525    1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382    0.5039    1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504   -0.0906    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898   -1.5342   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468   -2.0984    0.1441 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787   -1.5277   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1805   -2.1716   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944   -3.6013   -0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612   -4.4605   -0.2603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5762   -5.1451    0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017   -5.8722    1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781   -5.6250    0.3909 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0160   -4.7691   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529   -2.0252    0.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568   -1.2518    1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5560    0.1454    0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731    0.5489   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898    1.8478   -1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3747    2.7715   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493    4.1080   -0.6910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8906    4.4796   -1.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392    2.4175    0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481    1.0969    1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753    0.6871   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064    2.0524   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673    5.9343    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6669    4.7895    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7776    4.7552   -0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444    2.3427    2.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086   -0.0934    1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0814   -2.0727    0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7873   -1.6912   -1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4979   -1.6258   -1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0769   -0.4628   -0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8695   -1.6140   -1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751   -3.5566   -2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062   -4.0414   -0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5431   -5.1445    1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5966   -6.5333    2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5684   -4.3836   -1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5899   -1.7464    0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7543   -1.1936    2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420   -0.1355   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5636    2.1795   -1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025    3.8275   -2.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9720    4.2155   -1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7734    5.5575   -2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1687    3.1358    1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714    0.7722    2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0224    0.2382   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2341    2.6619   -0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
  6 27  1  0
 27 28  2  0
 28  3  1  0
 16 12  1  0
 26 19  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
  7 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 20 46  1  0
 21 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₆N₂O₄

Average Molecular Weight

382.46

Monoisotopic Molecular Weight

382.189257325

IUPAC Name

1-{2,3-bis[(4-methoxyphenyl)methoxy]propyl}-1H-imidazole

Traditional Name

1-{2,3-bis[(4-methoxyphenyl)methoxy]propyl}imidazole

CAS Registry Number

Not Available

SMILES

COC1=CC=C(COCC(CN2C=CN=C2)OCC2=CC=C(OC)C=C2)C=C1

InChI Identifier

InChI=1S/C22H26N2O4/c1-25-20-7-3-18(4-8-20)14-27-16-22(13-24-12-11-23-17-24)28-15-19-5-9-21(26-2)10-6-19/h3-12,17,22H,13-16H2,1-2H3

InChI Key

ZLIIQVXHJXBQEO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzylethers

Direct Parent

Benzylethers

Alternative Parents

Substituents

Benzylether
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
N-substituted imidazole
Azole
Heteroaromatic compound
Imidazole
Dialkyl ether
Ether
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Organooxygen 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	3.13	ALOGPS
logP	3.18	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	6.77	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	54.74 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	107.82 m³·mol⁻¹	ChemAxon
Polarizability	42.5 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	194.595	30932474
DeepCCS	[M-H]-	192.046	30932474
DeepCCS	[M-2H]-	226.606	30932474
DeepCCS	[M+Na]+	202.897	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.9525 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.67 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1994.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	223.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	201.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	186.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	102.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	455.2 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	470.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	144.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1013.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	438.1 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	1129.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	322.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	359.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	269.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	264.4 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	8.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(2,3-Bis((4-methoxyphenyl)methoxy)propyl)-1H-imidazole	COC1=CC=C(COCC(CN2C=CN=C2)OCC2=CC=C(OC)C=C2)C=C1	4157.2	Standard polar	33892256
1-(2,3-Bis((4-methoxyphenyl)methoxy)propyl)-1H-imidazole	COC1=CC=C(COCC(CN2C=CN=C2)OCC2=CC=C(OC)C=C2)C=C1	3040.8	Standard non polar	33892256
1-(2,3-Bis((4-methoxyphenyl)methoxy)propyl)-1H-imidazole	COC1=CC=C(COCC(CN2C=CN=C2)OCC2=CC=C(OC)C=C2)C=C1	3195.0	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-(2,3-Bis((4-methoxyphenyl)methoxy)propyl)-1H-imidazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9552000000-034e698384442a094aff	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,3-Bis((4-methoxyphenyl)methoxy)propyl)-1H-imidazole 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-(2,3-Bis((4-methoxyphenyl)methoxy)propyl)-1H-imidazole 10V, Positive-QTOF	splash10-001i-0229000000-70d66e34071acc310352	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,3-Bis((4-methoxyphenyl)methoxy)propyl)-1H-imidazole 20V, Positive-QTOF	splash10-00e9-2934000000-5fea26133c0c68963c33	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,3-Bis((4-methoxyphenyl)methoxy)propyl)-1H-imidazole 40V, Positive-QTOF	splash10-00di-9802000000-b5b99a009cf49635ab80	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,3-Bis((4-methoxyphenyl)methoxy)propyl)-1H-imidazole 10V, Negative-QTOF	splash10-03dr-1791000000-bf8971588de8007f0fb6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,3-Bis((4-methoxyphenyl)methoxy)propyl)-1H-imidazole 20V, Negative-QTOF	splash10-01di-3950000000-9d15f3ef85771c611932	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,3-Bis((4-methoxyphenyl)methoxy)propyl)-1H-imidazole 40V, Negative-QTOF	splash10-014i-8932000000-ad4e1d49b3e8e61d18fa	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

118828

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134834

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-(2,3-Bis((4-methoxyphenyl)methoxy)propyl)-1H-imidazole (HMDB0249998)

MOL for HMDB0249998 (1-(2,3-Bis((4-methoxyphenyl)methoxy)propyl)-1H-imidazole)

3D MOL for HMDB0249998 (1-(2,3-Bis((4-methoxyphenyl)methoxy)propyl)-1H-imidazole)

3D SDF for HMDB0249998 (1-(2,3-Bis((4-methoxyphenyl)methoxy)propyl)-1H-imidazole)

3D-SDF for HMDB0249998 (1-(2,3-Bis((4-methoxyphenyl)methoxy)propyl)-1H-imidazole)

PDB for HMDB0249998 (1-(2,3-Bis((4-methoxyphenyl)methoxy)propyl)-1H-imidazole)

3D PDB for HMDB0249998 (1-(2,3-Bis((4-methoxyphenyl)methoxy)propyl)-1H-imidazole)

SMILES for HMDB0249998 (1-(2,3-Bis((4-methoxyphenyl)methoxy)propyl)-1H-imidazole)

INCHI for HMDB0249998 (1-(2,3-Bis((4-methoxyphenyl)methoxy)propyl)-1H-imidazole)

Structure for HMDB0249998 (1-(2,3-Bis((4-methoxyphenyl)methoxy)propyl)-1H-imidazole)

3D Structure for HMDB0249998 (1-(2,3-Bis((4-methoxyphenyl)methoxy)propyl)-1H-imidazole)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra