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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:18:04 UTC

Update Date

2022-03-07 02:56:20 UTC

HMDB ID

HMDB0039762

Secondary Accession Numbers

HMDB39762

Metabolite Identification

Common Name

1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene

Description

1,1'-[1,11-Undecanediylbis(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'-[1,11-Undecanediylbis(oxy)]bisbenzene has been detected, but not quantified in, nuts. This could make 1,1'-[1,11-undecanediylbis(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'-[1,11-Undecanediylbis(oxy)]bisbenzene.

Structure

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

HMDB0039762
     RDKit          3D
1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene
 57 58  0  0  0  0  0  0  0  0999 V2000
    7.5106   -0.8145    2.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7493   -0.3727    0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906   -0.0608   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3780   -0.1816    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3397    0.1429   -0.5129 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5653    0.5937   -1.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355    0.8971   -2.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018   -0.2435   -2.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403   -0.8660   -1.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489    0.1080   -0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1170    0.6796   -1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727    1.6318   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121    0.9904    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408   -0.1202    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250   -0.7954    1.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284   -1.8786    0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8411   -1.3637    0.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8624   -0.5630    0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0839   -0.1693    1.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1612    0.6647    2.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0493    1.1301    1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8398    0.7417    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7916   -0.0703   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1552   -0.6269    1.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2153   -0.9369    2.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3131   -1.0771    2.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781   -0.2863    0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8982    0.2846   -1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2637   -0.0995   -2.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1393    1.5561   -1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879    1.7052   -2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    1.2559   -3.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947   -0.0085   -3.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985   -1.0485   -3.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1482   -1.6767   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6073   -1.3210   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6687   -0.4930    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6927    0.9123   -0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474    1.1562   -2.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7763   -0.1461   -1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3147    2.5672   -0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729    1.9692   -1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381    1.7843    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5642    0.6701    1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1857    0.2676   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344   -0.9246   -0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712   -0.0814    2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149   -1.3114    2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2214   -2.5127    1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1543   -2.5742    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4334   -0.5332    2.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2984    0.9520    3.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8713    1.7727    1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5453    1.1121   -0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6187   -0.3813   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1299   -0.7208    1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9837   -1.2858    3.4575 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  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  4 24  1  0
 24 25  2  0
 25  1  1  0
 23 18  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
M  END


  Mrv0541 05061311232D          

 25 26  0  0  0  0            999 V2000
   10.7171    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    8.6625    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
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  2  0  0  0  0
 22 17  1  0  0  0  0
 23 18  2  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 21  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039762

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O2/c1(2-4-6-14-20-24-22-16-10-8-11-17-22)3-5-7-15-21-25-23-18-12-9-13-19-23/h8-13,16-19H,1-7,14-15,20-21H2

> <INCHI_KEY>
ZPWUBAJYGXZRQA-UHFFFAOYSA-N

> <FORMULA>
C23H32O2

> <MOLECULAR_WEIGHT>
340.499

> <EXACT_MASS>
340.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
43.094923122530226

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(11-phenoxyundecyl)oxy]benzene

> <ALOGPS_LOGP>
8.40

> <JCHEM_LOGP>
7.1489272223333336

> <ALOGPS_LOGS>
-7.33

> <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>
104.79040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(11-phenoxyundecyl)oxy]benzene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039762
     RDKit          3D
1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene
 57 58  0  0  0  0  0  0  0  0999 V2000
    7.5106   -0.8145    2.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7493   -0.3727    0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906   -0.0608   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3780   -0.1816    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3397    0.1429   -0.5129 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5653    0.5937   -1.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355    0.8971   -2.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018   -0.2435   -2.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403   -0.8660   -1.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489    0.1080   -0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1170    0.6796   -1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727    1.6318   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121    0.9904    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408   -0.1202    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250   -0.7954    1.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284   -1.8786    0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8411   -1.3637    0.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8624   -0.5630    0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0839   -0.1693    1.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1612    0.6647    2.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0493    1.1301    1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8398    0.7417    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7916   -0.0703   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1552   -0.6269    1.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2153   -0.9369    2.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3131   -1.0771    2.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781   -0.2863    0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8982    0.2846   -1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2637   -0.0995   -2.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1393    1.5561   -1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879    1.7052   -2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    1.2559   -3.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947   -0.0085   -3.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985   -1.0485   -3.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1482   -1.6767   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6073   -1.3210   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6687   -0.4930    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6927    0.9123   -0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474    1.1562   -2.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7763   -0.1461   -1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3147    2.5672   -0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729    1.9692   -1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381    1.7843    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5642    0.6701    1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1857    0.2676   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344   -0.9246   -0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712   -0.0814    2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149   -1.3114    2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2214   -2.5127    1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1543   -2.5742    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4334   -0.5332    2.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2984    0.9520    3.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8713    1.7727    1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5453    1.1121   -0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6187   -0.3813   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1299   -0.7208    1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9837   -1.2858    3.4575 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  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  4 24  1  0
 24 25  2  0
 25  1  1  0
 23 18  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  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      20.005  16.170   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.672  15.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.339  15.400   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.338  16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.673  16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004  15.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.006  15.400   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.008  13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.008  15.400   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.675  13.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.671  16.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.340  16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.675  16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.341  13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337  15.400   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.674  15.400   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      29.341  15.400   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.003  16.170   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      28.007  16.170   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   14                                                       
CONECT    7    5   15                                                       
CONECT    8   10   11                                                       
CONECT    9   12   13                                                       
CONECT   10    8   16                                                       
CONECT   11    8   17                                                       
CONECT   12    9   18                                                       
CONECT   13    9   19                                                       
CONECT   14    6   20                                                       
CONECT   15    7   21                                                       
CONECT   16   10   22                                                       
CONECT   17   11   22                                                       
CONECT   18   12   23                                                       
CONECT   19   13   23                                                       
CONECT   20   14   24                                                       
CONECT   21   15   25                                                       
CONECT   22   16   17   24                                                  
CONECT   23   18   19   25                                                  
CONECT   24   20   22                                                       
CONECT   25   21   23                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0039762
HETATM    1  C1  UNL     1       7.511  -0.814   2.014  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.749  -0.373   0.737  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.691  -0.061  -0.084  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.378  -0.182   0.346  1.00  0.00           C  
HETATM    5  O1  UNL     1       4.340   0.143  -0.513  1.00  0.00           O  
HETATM    6  C5  UNL     1       4.565   0.594  -1.814  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.335   0.897  -2.600  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.402  -0.244  -2.808  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.840  -0.866  -1.580  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.049   0.108  -0.727  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.117   0.680  -1.498  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.873   1.632  -0.642  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.412   0.990   0.603  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.341  -0.120   0.246  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.925  -0.795   1.486  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.828  -1.879   0.972  1.00  0.00           C  
HETATM   17  O2  UNL     1      -4.841  -1.364   0.190  1.00  0.00           O  
HETATM   18  C16 UNL     1      -5.862  -0.563   0.612  1.00  0.00           C  
HETATM   19  C17 UNL     1      -6.084  -0.169   1.908  1.00  0.00           C  
HETATM   20  C18 UNL     1      -7.161   0.665   2.243  1.00  0.00           C  
HETATM   21  C19 UNL     1      -8.049   1.130   1.304  1.00  0.00           C  
HETATM   22  C20 UNL     1      -7.840   0.742   0.000  1.00  0.00           C  
HETATM   23  C21 UNL     1      -6.792  -0.070  -0.334  1.00  0.00           C  
HETATM   24  C22 UNL     1       5.155  -0.627   1.631  1.00  0.00           C  
HETATM   25  C23 UNL     1       6.215  -0.937   2.447  1.00  0.00           C  
HETATM   26  H1  UNL     1       8.313  -1.077   2.711  1.00  0.00           H  
HETATM   27  H2  UNL     1       8.778  -0.286   0.424  1.00  0.00           H  
HETATM   28  H3  UNL     1       6.898   0.285  -1.083  1.00  0.00           H  
HETATM   29  H4  UNL     1       5.264  -0.099  -2.347  1.00  0.00           H  
HETATM   30  H5  UNL     1       5.139   1.556  -1.732  1.00  0.00           H  
HETATM   31  H6  UNL     1       2.788   1.705  -2.057  1.00  0.00           H  
HETATM   32  H7  UNL     1       3.659   1.256  -3.610  1.00  0.00           H  
HETATM   33  H8  UNL     1       1.595  -0.009  -3.544  1.00  0.00           H  
HETATM   34  H9  UNL     1       2.999  -1.048  -3.325  1.00  0.00           H  
HETATM   35  H10 UNL     1       1.148  -1.677  -1.910  1.00  0.00           H  
HETATM   36  H11 UNL     1       2.607  -1.321  -0.949  1.00  0.00           H  
HETATM   37  H12 UNL     1       0.669  -0.493   0.127  1.00  0.00           H  
HETATM   38  H13 UNL     1       1.693   0.912  -0.327  1.00  0.00           H  
HETATM   39  H14 UNL     1       0.247   1.156  -2.438  1.00  0.00           H  
HETATM   40  H15 UNL     1      -0.776  -0.146  -1.817  1.00  0.00           H  
HETATM   41  H16 UNL     1      -0.315   2.567  -0.422  1.00  0.00           H  
HETATM   42  H17 UNL     1      -1.773   1.969  -1.235  1.00  0.00           H  
HETATM   43  H18 UNL     1      -1.938   1.784   1.195  1.00  0.00           H  
HETATM   44  H19 UNL     1      -0.564   0.670   1.243  1.00  0.00           H  
HETATM   45  H20 UNL     1      -3.186   0.268  -0.335  1.00  0.00           H  
HETATM   46  H21 UNL     1      -1.834  -0.925  -0.315  1.00  0.00           H  
HETATM   47  H22 UNL     1      -3.371  -0.081   2.147  1.00  0.00           H  
HETATM   48  H23 UNL     1      -2.115  -1.311   2.053  1.00  0.00           H  
HETATM   49  H24 UNL     1      -4.221  -2.513   1.821  1.00  0.00           H  
HETATM   50  H25 UNL     1      -3.154  -2.574   0.383  1.00  0.00           H  
HETATM   51  H26 UNL     1      -5.433  -0.533   2.705  1.00  0.00           H  
HETATM   52  H27 UNL     1      -7.298   0.952   3.278  1.00  0.00           H  
HETATM   53  H28 UNL     1      -8.871   1.773   1.594  1.00  0.00           H  
HETATM   54  H29 UNL     1      -8.545   1.112  -0.737  1.00  0.00           H  
HETATM   55  H30 UNL     1      -6.619  -0.381  -1.358  1.00  0.00           H  
HETATM   56  H31 UNL     1       4.130  -0.721   1.965  1.00  0.00           H  
HETATM   57  H32 UNL     1       5.984  -1.286   3.457  1.00  0.00           H  
CONECT    1    2    2   25   26
CONECT    2    3   27
CONECT    3    4    4   28
CONECT    4    5   24
CONECT    5    6
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10   35   36
CONECT   10   11   37   38
CONECT   11   12   39   40
CONECT   12   13   41   42
CONECT   13   14   43   44
CONECT   14   15   45   46
CONECT   15   16   47   48
CONECT   16   17   49   50
CONECT   17   18
CONECT   18   19   19   23
CONECT   19   20   51
CONECT   20   21   21   52
CONECT   21   22   53
CONECT   22   23   23   54
CONECT   23   55
CONECT   24   25   25   56
CONECT   25   57
END

HMDB0039762
     RDKit          3D
1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene
 57 58  0  0  0  0  0  0  0  0999 V2000
    7.5106   -0.8145    2.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7493   -0.3727    0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906   -0.0608   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3780   -0.1816    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3397    0.1429   -0.5129 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5653    0.5937   -1.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355    0.8971   -2.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018   -0.2435   -2.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403   -0.8660   -1.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489    0.1080   -0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1170    0.6796   -1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727    1.6318   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121    0.9904    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408   -0.1202    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250   -0.7954    1.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284   -1.8786    0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8411   -1.3637    0.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8624   -0.5630    0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0839   -0.1693    1.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1612    0.6647    2.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0493    1.1301    1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8398    0.7417    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7916   -0.0703   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1552   -0.6269    1.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2153   -0.9369    2.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3131   -1.0771    2.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781   -0.2863    0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8982    0.2846   -1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2637   -0.0995   -2.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1393    1.5561   -1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879    1.7052   -2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    1.2559   -3.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947   -0.0085   -3.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985   -1.0485   -3.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1482   -1.6767   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6073   -1.3210   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6687   -0.4930    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6927    0.9123   -0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474    1.1562   -2.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7763   -0.1461   -1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3147    2.5672   -0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729    1.9692   -1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381    1.7843    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5642    0.6701    1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1857    0.2676   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344   -0.9246   -0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712   -0.0814    2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149   -1.3114    2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2214   -2.5127    1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1543   -2.5742    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4334   -0.5332    2.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2984    0.9520    3.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8713    1.7727    1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5453    1.1121   -0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6187   -0.3813   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1299   -0.7208    1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9837   -1.2858    3.4575 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  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  4 24  1  0
 24 25  2  0
 25  1  1  0
 23 18  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene, 9ci	HMDB
1,11-Diphenoxyundecane	HMDB
Brucine N-oxide	HMDB
Brucine N-oxide hydrate	HMDB

Chemical Formula

C₂₃H₃₂O₂

Average Molecular Weight

340.499

Monoisotopic Molecular Weight

340.240230268

IUPAC Name

[(11-phenoxyundecyl)oxy]benzene

Traditional Name

[(11-phenoxyundecyl)oxy]benzene

CAS Registry Number

141620-04-4

SMILES

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

InChI Identifier

InChI=1S/C23H32O2/c1(2-4-6-14-20-24-22-16-10-8-11-17-22)3-5-7-15-21-25-23-18-12-9-13-19-23/h8-13,16-19H,1-7,14-15,20-21H2

InChI Key

ZPWUBAJYGXZRQA-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

Cell membrane (HMDB: HMDB0039762)

Cellular substructure

Membrane (HMDB: HMDB0039762)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039762)

Source

Exogenous

Food

Food (HMDB: HMDB0039762)

Nut

Nuts (FooDB: FOOD00869)

Endogenous

Plant

Plant (HMDB: HMDB0039762)

Not Available

Nutrient (HMDB: HMDB0039762)

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	1.6e-05 g/L	ALOGPS
logP	8.4	ALOGPS
logP	7.15	ChemAxon
logS	-7.3	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	14	ChemAxon
Refractivity	104.79 m³·mol⁻¹	ChemAxon
Polarizability	43.09 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]+	181.898	31661259
DarkChem	[M-H]-	181.134	31661259
DeepCCS	[M+H]+	186.694	30932474
DeepCCS	[M-H]-	184.337	30932474
DeepCCS	[M-2H]-	217.223	30932474
DeepCCS	[M+Na]+	192.788	30932474
AllCCS	[M+H]+	186.6	32859911
AllCCS	[M+H-H2O]+	183.6	32859911
AllCCS	[M+NH4]+	189.3	32859911
AllCCS	[M+Na]+	190.1	32859911
AllCCS	[M-H]-	187.0	32859911
AllCCS	[M+Na-2H]-	188.1	32859911
AllCCS	[M+HCOO]-	189.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene	C(CCCCCOC1=CC=CC=C1)CCCCCOC1=CC=CC=C1	3461.7	Standard polar	33892256
1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene	C(CCCCCOC1=CC=CC=C1)CCCCCOC1=CC=CC=C1	2752.3	Standard non polar	33892256
1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene	C(CCCCCOC1=CC=CC=C1)CCCCCOC1=CC=CC=C1	2806.2	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'-[1,11-Undecanediylbis(oxy)]bisbenzene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-3950000000-4ae68d18157cde5783d3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-[1,11-Undecanediylbis(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'-[1,11-Undecanediylbis(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'-[1,11-Undecanediylbis(oxy)]bisbenzene 10V, Positive-QTOF	splash10-0006-0029000000-3f6a43d260cfe77968fb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene 20V, Positive-QTOF	splash10-0005-5896000000-9dc124be17a6630f8d1a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene 40V, Positive-QTOF	splash10-0002-9330000000-7449c113be28929f16fd	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene 10V, Negative-QTOF	splash10-000i-4009000000-9c1368abd837a1a8223f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene 20V, Negative-QTOF	splash10-0006-9003000000-68c803cfe31dc95b29ca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene 40V, Negative-QTOF	splash10-0006-9000000000-5828fe2be13de8b36cea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene 10V, Positive-QTOF	splash10-0007-1497000000-d87d3ae5e94da7e55d00	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene 20V, Positive-QTOF	splash10-0f7a-0932000000-310a6dd06ed587a7224c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene 40V, Positive-QTOF	splash10-004j-9772000000-a968772f3495bc682773	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene 10V, Negative-QTOF	splash10-000l-4009000000-efa2d8d069189246fd16	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene 20V, Negative-QTOF	splash10-0006-9021000000-65cae0ecd9e007dddd40	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene 40V, Negative-QTOF	splash10-0006-9000000000-da27b134b203dff52b6d	2021-09-24	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

FDB019410

KNApSAcK ID

C00057880

Chemspider ID

28685662

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71343858

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'-[1,11-Undecanediylbis(oxy)]bisbenzene (HMDB0039762)

MOL for HMDB0039762 (1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene)

3D MOL for HMDB0039762 (1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene)

3D SDF for HMDB0039762 (1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene)

3D-SDF for HMDB0039762 (1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene)

PDB for HMDB0039762 (1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene)

3D PDB for HMDB0039762 (1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene)

SMILES for HMDB0039762 (1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene)

INCHI for HMDB0039762 (1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene)

Structure for HMDB0039762 (1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene)

3D Structure for HMDB0039762 (1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra