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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:17:58 UTC

Update Date

2022-03-07 02:56:20 UTC

HMDB ID

HMDB0039760

Secondary Accession Numbers

HMDB39760

Metabolite Identification

Common Name

1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene

Description

1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. 1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene has been detected, but not quantified in, nuts. This could make 1,1'-[1,12-dodecanediylbis(oxy)]bisbenzene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene.

Structure

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


  Mrv0541 05061311232D          

 26 27  0  0  0  0            999 V2000
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    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
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    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
   12.8605    0.8250    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
   12.8605    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    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
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    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
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    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
   11.4315    1.6500    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
   10.7171    2.0625    0.0000 O   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
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  2  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  2  0  0  0  0
 23 18  1  0  0  0  0
 24 19  2  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 25 23  1  0  0  0  0
 26 22  1  0  0  0  0
 26 24  1  0  0  0  0
M  END

HMDB0039760
     RDKit          3D
1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene
 60 61  0  0  0  0  0  0  0  0999 V2000
   -5.4100   -0.4431   -3.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1443   -0.0412   -3.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6670   -0.3179   -2.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4701   -0.9945   -1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9582   -1.2463   -0.1334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7596   -1.9313    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1394   -2.1652    2.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470   -0.9548    2.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309   -0.0708    2.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819    1.0849    3.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934    2.0118    2.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670    1.3423    2.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7256    2.3972    1.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963    1.8949    1.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362    0.7934    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5633    0.3614    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4350    1.4385   -0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7119    1.0036   -0.7147 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1397    0.0817   -1.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5087   -0.2330   -1.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0698   -1.1279   -2.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2522   -1.7851   -3.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9038   -1.5250   -3.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3656   -0.5949   -2.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7346   -1.3819   -1.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2201   -1.1192   -3.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7684   -0.2253   -4.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5374    0.4815   -4.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637    0.0156   -2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6597   -1.2674    0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1582   -2.8329    0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7609   -2.8275    2.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907   -2.7490    1.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292   -1.2856    3.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6752   -0.3842    3.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027   -0.6627    2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0877    0.3797    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996    1.6029    3.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0397    0.6875    4.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8690    2.5132    1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207    2.8515    3.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2001    0.9227    3.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515    0.5960    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8080    3.2187    2.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2025    2.8100    0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6436    1.6410    2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6317    2.7886    0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779   -0.1155    0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306    1.1048   -0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438   -0.5514   -0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0313    0.0749    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9784    1.7100   -1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999    2.3730    0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1452    0.2721   -0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1284   -1.3597   -2.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6944   -2.5003   -4.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2764   -2.0397   -4.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3008   -0.4035   -2.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3614   -1.9065   -1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2022   -1.4101   -3.3987 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  1  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  1  0
 14 15  1  0
 15 16  1  0
 16 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  2  0
  4 25  1  0
 25 26  2  0
 26  1  1  0
 24 19  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
M  END


  Mrv0541 05061311232D          

 26 27  0  0  0  0            999 V2000
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    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
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    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
   12.8605    0.8250    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
   12.8605    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    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
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    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
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    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
   11.4315    1.6500    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
   10.7171    2.0625    0.0000 O   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
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  2  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  2  0  0  0  0
 23 18  1  0  0  0  0
 24 19  2  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 25 23  1  0  0  0  0
 26 22  1  0  0  0  0
 26 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039760

> <DATABASE_NAME>
hmdb

> <SMILES>
C(CCCCCCOC1=CC=CC=C1)CCCCCOC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O2/c1(3-5-7-15-21-25-23-17-11-9-12-18-23)2-4-6-8-16-22-26-24-19-13-10-14-20-24/h9-14,17-20H,1-8,15-16,21-22H2

> <INCHI_KEY>
MGDFXJZWAHCAMS-UHFFFAOYSA-N

> <FORMULA>
C24H34O2

> <MOLECULAR_WEIGHT>
354.5256

> <EXACT_MASS>
354.255880332

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
45.286997042905284

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(12-phenoxydodecyl)oxy]benzene

> <ALOGPS_LOGP>
8.85

> <JCHEM_LOGP>
7.593495887333334

> <ALOGPS_LOGS>
-7.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.538964253420429

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
109.3914

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(12-phenoxydodecyl)oxy]benzene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039760
     RDKit          3D
1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene
 60 61  0  0  0  0  0  0  0  0999 V2000
   -5.4100   -0.4431   -3.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1443   -0.0412   -3.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6670   -0.3179   -2.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4701   -0.9945   -1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9582   -1.2463   -0.1334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7596   -1.9313    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1394   -2.1652    2.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470   -0.9548    2.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309   -0.0708    2.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819    1.0849    3.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934    2.0118    2.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670    1.3423    2.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7256    2.3972    1.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963    1.8949    1.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362    0.7934    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5633    0.3614    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4350    1.4385   -0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7119    1.0036   -0.7147 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1397    0.0817   -1.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5087   -0.2330   -1.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0698   -1.1279   -2.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2522   -1.7851   -3.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9038   -1.5250   -3.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3656   -0.5949   -2.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7346   -1.3819   -1.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2201   -1.1192   -3.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7684   -0.2253   -4.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5374    0.4815   -4.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637    0.0156   -2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6597   -1.2674    0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1582   -2.8329    0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7609   -2.8275    2.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907   -2.7490    1.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292   -1.2856    3.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6752   -0.3842    3.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027   -0.6627    2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0877    0.3797    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996    1.6029    3.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0397    0.6875    4.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8690    2.5132    1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207    2.8515    3.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2001    0.9227    3.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515    0.5960    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8080    3.2187    2.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2025    2.8100    0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6436    1.6410    2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6317    2.7886    0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779   -0.1155    0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306    1.1048   -0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438   -0.5514   -0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0313    0.0749    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9784    1.7100   -1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999    2.3730    0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1452    0.2721   -0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1284   -1.3597   -2.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6944   -2.5003   -4.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2764   -2.0397   -4.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3008   -0.4035   -2.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3614   -1.9065   -1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2022   -1.4101   -3.3987 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  1  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  1  0
 14 15  1  0
 15 16  1  0
 16 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  2  0
  4 25  1  0
 25 26  2  0
 26  1  1  0
 24 19  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.004   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.006   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.006   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.673   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.673   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.339   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.672   3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.339   3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      20.005   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   15                                                       
CONECT    8    6   16                                                       
CONECT    9   11   12                                                       
CONECT   10   13   14                                                       
CONECT   11    9   17                                                       
CONECT   12    9   18                                                       
CONECT   13   10   19                                                       
CONECT   14   10   20                                                       
CONECT   15    7   21                                                       
CONECT   16    8   22                                                       
CONECT   17   11   23                                                       
CONECT   18   12   23                                                       
CONECT   19   13   24                                                       
CONECT   20   14   24                                                       
CONECT   21   15   25                                                       
CONECT   22   16   26                                                       
CONECT   23   17   18   25                                                  
CONECT   24   19   20   26                                                  
CONECT   25   21   23                                                       
CONECT   26   22   24                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0039760
HETATM    1  C1  UNL     1      -5.410  -0.443  -3.940  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.144  -0.041  -3.570  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.667  -0.318  -2.284  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.470  -0.995  -1.391  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.958  -1.246  -0.133  1.00  0.00           O  
HETATM    6  C5  UNL     1      -4.760  -1.931   0.785  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.139  -2.165   2.117  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.747  -0.955   2.884  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.731  -0.071   2.196  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.482   1.085   3.158  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.493   2.012   2.547  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.167   1.342   2.261  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.726   2.397   1.658  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.096   1.895   1.310  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.136   0.793   0.336  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.563   0.361   0.088  1.00  0.00           C  
HETATM   17  C16 UNL     1       4.435   1.438  -0.466  1.00  0.00           C  
HETATM   18  O2  UNL     1       5.712   1.004  -0.715  1.00  0.00           O  
HETATM   19  C17 UNL     1       6.140   0.082  -1.624  1.00  0.00           C  
HETATM   20  C18 UNL     1       7.509  -0.233  -1.666  1.00  0.00           C  
HETATM   21  C19 UNL     1       8.070  -1.128  -2.521  1.00  0.00           C  
HETATM   22  C20 UNL     1       7.252  -1.785  -3.422  1.00  0.00           C  
HETATM   23  C21 UNL     1       5.904  -1.525  -3.436  1.00  0.00           C  
HETATM   24  C22 UNL     1       5.366  -0.595  -2.538  1.00  0.00           C  
HETATM   25  C23 UNL     1      -5.735  -1.382  -1.799  1.00  0.00           C  
HETATM   26  C24 UNL     1      -6.220  -1.119  -3.056  1.00  0.00           C  
HETATM   27  H1  UNL     1      -5.768  -0.225  -4.931  1.00  0.00           H  
HETATM   28  H2  UNL     1      -3.537   0.481  -4.275  1.00  0.00           H  
HETATM   29  H3  UNL     1      -2.664   0.016  -2.031  1.00  0.00           H  
HETATM   30  H4  UNL     1      -5.660  -1.267   0.956  1.00  0.00           H  
HETATM   31  H5  UNL     1      -5.158  -2.833   0.312  1.00  0.00           H  
HETATM   32  H6  UNL     1      -4.761  -2.828   2.729  1.00  0.00           H  
HETATM   33  H7  UNL     1      -3.191  -2.749   1.927  1.00  0.00           H  
HETATM   34  H8  UNL     1      -3.329  -1.286   3.857  1.00  0.00           H  
HETATM   35  H9  UNL     1      -4.675  -0.384   3.142  1.00  0.00           H  
HETATM   36  H10 UNL     1      -1.803  -0.663   2.058  1.00  0.00           H  
HETATM   37  H11 UNL     1      -3.088   0.380   1.266  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.400   1.603   3.429  1.00  0.00           H  
HETATM   39  H13 UNL     1      -2.040   0.687   4.099  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.869   2.513   1.627  1.00  0.00           H  
HETATM   41  H15 UNL     1      -1.321   2.851   3.276  1.00  0.00           H  
HETATM   42  H16 UNL     1       0.200   0.923   3.195  1.00  0.00           H  
HETATM   43  H17 UNL     1      -0.352   0.596   1.458  1.00  0.00           H  
HETATM   44  H18 UNL     1       0.808   3.219   2.397  1.00  0.00           H  
HETATM   45  H19 UNL     1       0.202   2.810   0.773  1.00  0.00           H  
HETATM   46  H20 UNL     1       2.644   1.641   2.237  1.00  0.00           H  
HETATM   47  H21 UNL     1       2.632   2.789   0.872  1.00  0.00           H  
HETATM   48  H22 UNL     1       1.578  -0.116   0.626  1.00  0.00           H  
HETATM   49  H23 UNL     1       1.731   1.105  -0.660  1.00  0.00           H  
HETATM   50  H24 UNL     1       3.644  -0.551  -0.490  1.00  0.00           H  
HETATM   51  H25 UNL     1       4.031   0.075   1.107  1.00  0.00           H  
HETATM   52  H26 UNL     1       3.978   1.710  -1.470  1.00  0.00           H  
HETATM   53  H27 UNL     1       4.400   2.373   0.146  1.00  0.00           H  
HETATM   54  H28 UNL     1       8.145   0.272  -0.972  1.00  0.00           H  
HETATM   55  H29 UNL     1       9.128  -1.360  -2.541  1.00  0.00           H  
HETATM   56  H30 UNL     1       7.694  -2.500  -4.106  1.00  0.00           H  
HETATM   57  H31 UNL     1       5.276  -2.040  -4.138  1.00  0.00           H  
HETATM   58  H32 UNL     1       4.301  -0.404  -2.606  1.00  0.00           H  
HETATM   59  H33 UNL     1      -6.361  -1.906  -1.111  1.00  0.00           H  
HETATM   60  H34 UNL     1      -7.202  -1.410  -3.399  1.00  0.00           H  
CONECT    1    2    2   26   27
CONECT    2    3   28
CONECT    3    4    4   29
CONECT    4    5   25
CONECT    5    6
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   40   41
CONECT   12   13   42   43
CONECT   13   14   44   45
CONECT   14   15   46   47
CONECT   15   16   48   49
CONECT   16   17   50   51
CONECT   17   18   52   53
CONECT   18   19
CONECT   19   20   20   24
CONECT   20   21   54
CONECT   21   22   22   55
CONECT   22   23   56
CONECT   23   24   24   57
CONECT   24   58
CONECT   25   26   26   59
CONECT   26   60
END

HMDB0039760
     RDKit          3D
1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene
 60 61  0  0  0  0  0  0  0  0999 V2000
   -5.4100   -0.4431   -3.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1443   -0.0412   -3.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6670   -0.3179   -2.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4701   -0.9945   -1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9582   -1.2463   -0.1334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7596   -1.9313    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1394   -2.1652    2.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470   -0.9548    2.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309   -0.0708    2.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819    1.0849    3.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934    2.0118    2.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670    1.3423    2.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7256    2.3972    1.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963    1.8949    1.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362    0.7934    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5633    0.3614    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4350    1.4385   -0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7119    1.0036   -0.7147 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1397    0.0817   -1.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5087   -0.2330   -1.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0698   -1.1279   -2.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2522   -1.7851   -3.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9038   -1.5250   -3.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3656   -0.5949   -2.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7346   -1.3819   -1.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2201   -1.1192   -3.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7684   -0.2253   -4.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5374    0.4815   -4.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637    0.0156   -2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6597   -1.2674    0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1582   -2.8329    0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7609   -2.8275    2.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907   -2.7490    1.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292   -1.2856    3.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6752   -0.3842    3.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027   -0.6627    2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0877    0.3797    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996    1.6029    3.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0397    0.6875    4.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8690    2.5132    1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207    2.8515    3.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2001    0.9227    3.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515    0.5960    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8080    3.2187    2.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2025    2.8100    0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6436    1.6410    2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6317    2.7886    0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779   -0.1155    0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306    1.1048   -0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438   -0.5514   -0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0313    0.0749    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9784    1.7100   -1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999    2.3730    0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1452    0.2721   -0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1284   -1.3597   -2.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6944   -2.5003   -4.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2764   -2.0397   -4.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3008   -0.4035   -2.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3614   -1.9065   -1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2022   -1.4101   -3.3987 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  1  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  1  0
 14 15  1  0
 15 16  1  0
 16 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  2  0
  4 25  1  0
 25 26  2  0
 26  1  1  0
 24 19  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene, 9ci	HMDB
1,12-Diphenoxydodecane	HMDB

Chemical Formula

C₂₄H₃₄O₂

Average Molecular Weight

354.5256

Monoisotopic Molecular Weight

354.255880332

IUPAC Name

[(12-phenoxydodecyl)oxy]benzene

Traditional Name

[(12-phenoxydodecyl)oxy]benzene

CAS Registry Number

61575-03-9

SMILES

C(CCCCCCOC1=CC=CC=C1)CCCCCOC1=CC=CC=C1

InChI Identifier

InChI=1S/C24H34O2/c1(3-5-7-15-21-25-23-17-11-9-12-18-23)2-4-6-8-16-22-26-24-19-13-10-14-20-24/h9-14,17-20H,1-8,15-16,21-22H2

InChI Key

MGDFXJZWAHCAMS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0039760)
Cell membrane (HMDB: HMDB0039760)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039760)

Source

Exogenous

Exogenous (HMDB: HMDB0039760)

Food

Food (HMDB: HMDB0039760)

Nut

Nuts (FooDB: FOOD00869)

Endogenous

Plant

Plant (HMDB: HMDB0039760)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039760)

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
Water Solubility	1.1e-05 g/L	ALOGPS
logP	8.85	ALOGPS
logP	7.59	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	109.39 m³·mol⁻¹	ChemAxon
Polarizability	45.29 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	186.521	31661259
DarkChem	[M-H]-	184.985	31661259
DeepCCS	[M+H]+	191.184	30932474
DeepCCS	[M-H]-	188.826	30932474
DeepCCS	[M-2H]-	221.712	30932474
DeepCCS	[M+Na]+	197.318	30932474
AllCCS	[M+H]+	190.7	32859911
AllCCS	[M+H-H2O]+	187.8	32859911
AllCCS	[M+NH4]+	193.3	32859911
AllCCS	[M+Na]+	194.0	32859911
AllCCS	[M-H]-	189.9	32859911
AllCCS	[M+Na-2H]-	191.2	32859911
AllCCS	[M+HCOO]-	192.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	9.87 minutes	32390414
Predicted by Siyang on May 30, 2022	29.0306 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.4 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	39.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3881.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	945.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	362.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	511.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	657.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1275.6 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	1285.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	108.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2730.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	852.9 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	2209.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	972.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	659.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	793.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	694.2 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	8.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene	C(CCCCCCOC1=CC=CC=C1)CCCCCOC1=CC=CC=C1	3564.7	Standard polar	33892256
1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene	C(CCCCCCOC1=CC=CC=C1)CCCCCOC1=CC=CC=C1	2834.6	Standard non polar	33892256
1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene	C(CCCCCCOC1=CC=CC=C1)CCCCCOC1=CC=CC=C1	2918.7	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 - 1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0007-3960000000-8b195a7ec8d5806cead5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene 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 - 1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene 10V, Positive-QTOF	splash10-0a4i-0029000000-c9476dbe0ef57166e898	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene 20V, Positive-QTOF	splash10-0bta-4794000000-b63e05918e2c361940b4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene 40V, Positive-QTOF	splash10-0002-9260000000-81434dd329525b03122c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene 10V, Negative-QTOF	splash10-0udi-4009000000-c8a55c158bb15231a87a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene 20V, Negative-QTOF	splash10-0006-9003000000-91b73525a13f09b5d0e9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene 40V, Negative-QTOF	splash10-0006-9000000000-0f46be05424227d89230	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene 10V, Negative-QTOF	splash10-0udl-5009000000-dc516d0906306a79db3d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene 20V, Negative-QTOF	splash10-0006-9000000000-0bde2054bde06aa01c57	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene 40V, Negative-QTOF	splash10-0006-9000000000-b08e78f6e07097b3fa52	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene 10V, Positive-QTOF	splash10-0a4i-0498000000-e73edf428b433d90c362	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene 20V, Positive-QTOF	splash10-02t9-1943000000-fcbaa9aee4231ff9d73e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene 40V, Positive-QTOF	splash10-004i-7931000000-fc57a7a6196af7d874ac	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB019408

KNApSAcK ID

Not Available

Chemspider ID

9226381

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11051218

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene (HMDB0039760)

MOL for HMDB0039760 (1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene)

3D MOL for HMDB0039760 (1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene)

3D SDF for HMDB0039760 (1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene)

3D-SDF for HMDB0039760 (1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene)

PDB for HMDB0039760 (1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene)

3D PDB for HMDB0039760 (1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene)

SMILES for HMDB0039760 (1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene)

INCHI for HMDB0039760 (1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene)

Structure for HMDB0039760 (1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene)

3D Structure for HMDB0039760 (1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra