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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:07:08 UTC

Update Date

2022-03-07 02:56:16 UTC

HMDB ID

HMDB0039613

Secondary Accession Numbers

HMDB39613

Metabolite Identification

Common Name

3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl

Description

3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl belongs to the class of organic compounds known as biphenols. These are organic compounds containing two phenol groups linked together by a C-C bond. 3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl has been detected, but not quantified in, herbs and spices. This could make 3,3',4,4'-tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl.

Structure

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

HMDB0039613
     RDKit          3D
3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl
 50 51  0  0  0  0  0  0  0  0999 V2000
    0.6700   -2.3489   -2.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802   -1.3477   -1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6047   -0.5887   -0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7783   -0.7333   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6410    0.3398   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045    0.4234    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6431    1.6635    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839    2.3635   -1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9899    1.7903    0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3384   -0.6378    0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6051   -0.5077    1.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874   -1.6797    1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619   -2.7332    1.9896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116   -1.7604    0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3959   -2.9510    0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3027    0.3850    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6657    0.5810    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3932    1.5086    0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892    2.8827    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5822    0.8942    1.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3062   -0.2202   -0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6820   -0.0556   -0.9983 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6804   -1.1916   -1.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193   -1.9510   -2.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9901   -2.1497   -3.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265   -2.2273   -2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556   -3.3530   -1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    1.1394   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821    2.3789    0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967    2.0109   -1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6300    3.4610   -1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5435    2.1732   -1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2853    2.8889    0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9682    1.7344    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7729    1.2197    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9675   -1.2648    2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3912   -3.5329    2.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063   -3.2060    1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9211   -3.8267    0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616   -2.8477    0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435    1.0012    0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6119    1.6988    1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0813    3.7022    0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6971    3.1000    0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881    2.8598   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3765   -0.1724    1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4606    0.8218    0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820    1.4972    2.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2676   -0.5712   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0647   -2.6614   -3.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
  3 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 23  2  1  0
 14  4  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 13 37  1  0
 15 38  1  0
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 15 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 22 49  1  0
 24 50  1  0
M  END


  Mrv0541 05061311162D          

 24 25  0  0  0  0            999 V2000
   -2.1434    3.7125    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   -1.6500    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
   -1.4289    0.0000    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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 13  9  1  0  0  0  0
 14  8  2  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 15 11  2  0  0  0  0
 16  8  1  0  0  0  0
 16 12  2  0  0  0  0
 16 15  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 19 17  2  0  0  0  0
 20 14  1  0  0  0  0
 20 18  2  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039613

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=CC(=C(C)C(O)=C1O)C1=C(C)C(O)=C(O)C(=C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O4/c1-9(2)13-7-15(11(5)17(21)19(13)23)16-8-14(10(3)4)20(24)18(22)12(16)6/h7-10,21-24H,1-6H3

> <INCHI_KEY>
BUKCOURGDZTOBF-UHFFFAOYSA-N

> <FORMULA>
C20H26O4

> <MOLECULAR_WEIGHT>
330.418

> <EXACT_MASS>
330.18310932

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.386883854553496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[3,4-dihydroxy-2-methyl-5-(propan-2-yl)phenyl]-3-methyl-6-(propan-2-yl)benzene-1,2-diol

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
5.923070971333333

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.085648044031286

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.451672817304445

> <JCHEM_PKA_STRONGEST_BASIC>
-6.041948120753465

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
97.58179999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(3,4-dihydroxy-5-isopropyl-2-methylphenyl)-6-isopropyl-3-methylbenzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039613
     RDKit          3D
3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl
 50 51  0  0  0  0  0  0  0  0999 V2000
    0.6700   -2.3489   -2.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802   -1.3477   -1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6047   -0.5887   -0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7783   -0.7333   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6410    0.3398   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045    0.4234    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6431    1.6635    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839    2.3635   -1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9899    1.7903    0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3384   -0.6378    0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6051   -0.5077    1.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874   -1.6797    1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619   -2.7332    1.9896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116   -1.7604    0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3959   -2.9510    0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3027    0.3850    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6657    0.5810    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3932    1.5086    0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892    2.8827    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5822    0.8942    1.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3062   -0.2202   -0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6820   -0.0556   -0.9983 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6804   -1.1916   -1.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193   -1.9510   -2.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9901   -2.1497   -3.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265   -2.2273   -2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556   -3.3530   -1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    1.1394   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821    2.3789    0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967    2.0109   -1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6300    3.4610   -1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5435    2.1732   -1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2853    2.8889    0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9682    1.7344    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7729    1.2197    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9675   -1.2648    2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3912   -3.5329    2.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063   -3.2060    1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9211   -3.8267    0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616   -2.8477    0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435    1.0012    0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6119    1.6988    1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0813    3.7022    0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6971    3.1000    0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881    2.8598   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3765   -0.1724    1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4606    0.8218    0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820    1.4972    2.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2676   -0.5712   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0647   -2.6614   -3.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  2  0
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 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
  3 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 23  2  1  0
 14  4  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 13 37  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 22 49  1  0
 24 50  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      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4   10                                                            
CONECT    5   11                                                            
CONECT    6   12                                                            
CONECT    7   13   15                                                       
CONECT    8   14   16                                                       
CONECT    9    1    2   13                                                  
CONECT   10    3    4   14                                                  
CONECT   11    5   15   17                                                  
CONECT   12    6   16   18                                                  
CONECT   13    7    9   19                                                  
CONECT   14    8   10   20                                                  
CONECT   15    7   11   16                                                  
CONECT   16    8   12   15                                                  
CONECT   17   11   19   21                                                  
CONECT   18   12   20   22                                                  
CONECT   19   13   17   23                                                  
CONECT   20   14   18   24                                                  
CONECT   21   17                                                            
CONECT   22   18                                                            
CONECT   23   19                                                            
CONECT   24   20                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0039613
HETATM    1  C1  UNL     1       0.670  -2.349  -2.309  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.280  -1.348  -1.426  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.605  -0.589  -0.561  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.778  -0.733  -0.157  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.641   0.340  -0.376  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.904   0.423   0.169  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.643   1.664   0.045  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.484   2.364  -1.245  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.990   1.790   0.641  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.338  -0.638   0.981  1.00  0.00           C  
HETATM   11  O1  UNL     1      -4.605  -0.508   1.504  1.00  0.00           O  
HETATM   12  C11 UNL     1      -2.487  -1.680   1.170  1.00  0.00           C  
HETATM   13  O2  UNL     1      -2.962  -2.733   1.990  1.00  0.00           O  
HETATM   14  C12 UNL     1      -1.212  -1.760   0.621  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.396  -2.951   0.867  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.303   0.385   0.178  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.666   0.581   0.051  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.393   1.509   0.966  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.589   2.883   0.420  1.00  0.00           C  
HETATM   20  C18 UNL     1       4.582   0.894   1.558  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.306  -0.220  -0.840  1.00  0.00           C  
HETATM   22  O3  UNL     1       4.682  -0.056  -0.998  1.00  0.00           O  
HETATM   23  C20 UNL     1       2.680  -1.192  -1.601  1.00  0.00           C  
HETATM   24  O4  UNL     1       3.419  -1.951  -2.480  1.00  0.00           O  
HETATM   25  H1  UNL     1       0.990  -2.150  -3.363  1.00  0.00           H  
HETATM   26  H2  UNL     1      -0.426  -2.227  -2.257  1.00  0.00           H  
HETATM   27  H3  UNL     1       0.956  -3.353  -1.983  1.00  0.00           H  
HETATM   28  H4  UNL     1      -1.224   1.139  -1.013  1.00  0.00           H  
HETATM   29  H5  UNL     1      -2.982   2.379   0.781  1.00  0.00           H  
HETATM   30  H6  UNL     1      -4.297   2.011  -1.969  1.00  0.00           H  
HETATM   31  H7  UNL     1      -3.630   3.461  -1.060  1.00  0.00           H  
HETATM   32  H8  UNL     1      -2.544   2.173  -1.780  1.00  0.00           H  
HETATM   33  H9  UNL     1      -5.285   2.889   0.491  1.00  0.00           H  
HETATM   34  H10 UNL     1      -4.968   1.734   1.766  1.00  0.00           H  
HETATM   35  H11 UNL     1      -5.773   1.220   0.179  1.00  0.00           H  
HETATM   36  H12 UNL     1      -4.967  -1.265   2.107  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.391  -3.533   2.187  1.00  0.00           H  
HETATM   38  H14 UNL     1      -0.406  -3.206   1.942  1.00  0.00           H  
HETATM   39  H15 UNL     1      -0.921  -3.827   0.355  1.00  0.00           H  
HETATM   40  H16 UNL     1       0.662  -2.848   0.512  1.00  0.00           H  
HETATM   41  H17 UNL     1       0.744   1.001   0.851  1.00  0.00           H  
HETATM   42  H18 UNL     1       2.612   1.699   1.859  1.00  0.00           H  
HETATM   43  H19 UNL     1       3.081   3.702   0.915  1.00  0.00           H  
HETATM   44  H20 UNL     1       4.697   3.100   0.351  1.00  0.00           H  
HETATM   45  H21 UNL     1       3.288   2.860  -0.679  1.00  0.00           H  
HETATM   46  H22 UNL     1       4.376  -0.172   1.925  1.00  0.00           H  
HETATM   47  H23 UNL     1       5.461   0.822   0.952  1.00  0.00           H  
HETATM   48  H24 UNL     1       4.882   1.497   2.467  1.00  0.00           H  
HETATM   49  H25 UNL     1       5.268  -0.571  -1.613  1.00  0.00           H  
HETATM   50  H26 UNL     1       3.065  -2.661  -3.087  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3   23
CONECT    3    4   16
CONECT    4    5    5   14
CONECT    5    6   28
CONECT    6    7   10   10
CONECT    7    8    9   29
CONECT    8   30   31   32
CONECT    9   33   34   35
CONECT   10   11   12
CONECT   11   36
CONECT   12   13   14   14
CONECT   13   37
CONECT   14   15
CONECT   15   38   39   40
CONECT   16   17   17   41
CONECT   17   18   21
CONECT   18   19   20   42
CONECT   19   43   44   45
CONECT   20   46   47   48
CONECT   21   22   23   23
CONECT   22   49
CONECT   23   24
CONECT   24   50
END

HMDB0039613
     RDKit          3D
3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl
 50 51  0  0  0  0  0  0  0  0999 V2000
    0.6700   -2.3489   -2.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802   -1.3477   -1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6047   -0.5887   -0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7783   -0.7333   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6410    0.3398   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045    0.4234    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6431    1.6635    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839    2.3635   -1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9899    1.7903    0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3384   -0.6378    0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6051   -0.5077    1.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874   -1.6797    1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619   -2.7332    1.9896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116   -1.7604    0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3959   -2.9510    0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3027    0.3850    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6657    0.5810    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3932    1.5086    0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892    2.8827    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5822    0.8942    1.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3062   -0.2202   -0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6820   -0.0556   -0.9983 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6804   -1.1916   -1.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193   -1.9510   -2.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9901   -2.1497   -3.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265   -2.2273   -2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556   -3.3530   -1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    1.1394   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821    2.3789    0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967    2.0109   -1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6300    3.4610   -1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5435    2.1732   -1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2853    2.8889    0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9682    1.7344    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7729    1.2197    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9675   -1.2648    2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3912   -3.5329    2.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063   -3.2060    1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9211   -3.8267    0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616   -2.8477    0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435    1.0012    0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6119    1.6988    1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0813    3.7022    0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6971    3.1000    0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881    2.8598   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3765   -0.1724    1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4606    0.8218    0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820    1.4972    2.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2676   -0.5712   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0647   -2.6614   -3.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
  3 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 23  2  1  0
 14  4  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 13 37  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 22 49  1  0
 24 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4,3',4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl	HMDB

Chemical Formula

C₂₀H₂₆O₄

Average Molecular Weight

330.418

Monoisotopic Molecular Weight

330.18310932

IUPAC Name

4-[3,4-dihydroxy-2-methyl-5-(propan-2-yl)phenyl]-3-methyl-6-(propan-2-yl)benzene-1,2-diol

Traditional Name

4-(3,4-dihydroxy-5-isopropyl-2-methylphenyl)-6-isopropyl-3-methylbenzene-1,2-diol

CAS Registry Number

120901-51-1

SMILES

CC(C)C1=CC(=C(C)C(O)=C1O)C1=C(C)C(O)=C(O)C(=C1)C(C)C

InChI Identifier

InChI=1S/C20H26O4/c1-9(2)13-7-15(11(5)17(21)19(13)23)16-8-14(10(3)4)20(24)18(22)12(16)6/h7-10,21-24H,1-6H3

InChI Key

BUKCOURGDZTOBF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenols. These are organic compounds containing two phenol groups linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenols

Direct Parent

Biphenols

Alternative Parents

Substituents

Biphenol
Biphenyl
P-cymene
Aromatic monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
Cumene
Phenylpropane
O-cresol
M-cresol
Catechol
1-hydroxy-4-unsubstituted benzenoid
Phenol
Toluene
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039613)

Cellular substructure

Membrane (HMDB: HMDB0039613)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039613)

Source

Exogenous

Food

Food (HMDB: HMDB0039613)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0039613)

Not Available

Nutrient (HMDB: HMDB0039613)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	104 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.32 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.015 g/L	ALOGPS
logP	3.74	ALOGPS
logP	5.92	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.45	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	97.58 m³·mol⁻¹	ChemAxon
Polarizability	37.39 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	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]+	176.415	31661259
DarkChem	[M-H]-	176.591	31661259
DeepCCS	[M+H]+	185.988	30932474
DeepCCS	[M-H]-	183.571	30932474
DeepCCS	[M-2H]-	217.943	30932474
DeepCCS	[M+Na]+	193.348	30932474
AllCCS	[M+H]+	177.9	32859911
AllCCS	[M+H-H2O]+	174.8	32859911
AllCCS	[M+NH4]+	180.8	32859911
AllCCS	[M+Na]+	181.7	32859911
AllCCS	[M-H]-	187.3	32859911
AllCCS	[M+Na-2H]-	187.2	32859911
AllCCS	[M+HCOO]-	187.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl	CC(C)C1=CC(=C(C)C(O)=C1O)C1=C(C)C(O)=C(O)C(=C1)C(C)C	4227.5	Standard polar	33892256
3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl	CC(C)C1=CC(=C(C)C(O)=C1O)C1=C(C)C(O)=C(O)C(=C1)C(C)C	2698.8	Standard non polar	33892256
3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl	CC(C)C1=CC(=C(C)C(O)=C1O)C1=C(C)C(O)=C(O)C(=C1)C(C)C	2731.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl,1TMS,isomer #1	CC1=C(C2=CC(C(C)C)=C(O)C(O[Si](C)(C)C)=C2C)C=C(C(C)C)C(O)=C1O	2740.5	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl,1TMS,isomer #2	CC1=C(C2=CC(C(C)C)=C(O[Si](C)(C)C)C(O)=C2C)C=C(C(C)C)C(O)=C1O	2715.0	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl,2TMS,isomer #1	CC1=C(C2=CC(C(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C)C=C(C(C)C)C(O)=C1O	2652.0	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl,2TMS,isomer #2	CC1=C(C2=CC(C(C)C)=C(O)C(O[Si](C)(C)C)=C2C)C=C(C(C)C)C(O[Si](C)(C)C)=C1O	2600.4	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl,2TMS,isomer #3	CC1=C(C2=CC(C(C)C)=C(O)C(O[Si](C)(C)C)=C2C)C=C(C(C)C)C(O)=C1O[Si](C)(C)C	2603.7	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl,2TMS,isomer #4	CC1=C(C2=CC(C(C)C)=C(O[Si](C)(C)C)C(O)=C2C)C=C(C(C)C)C(O[Si](C)(C)C)=C1O	2599.0	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl,3TMS,isomer #1	CC1=C(C2=CC(C(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C)C=C(C(C)C)C(O[Si](C)(C)C)=C1O	2609.7	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl,3TMS,isomer #2	CC1=C(C2=CC(C(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C)C=C(C(C)C)C(O)=C1O[Si](C)(C)C	2593.1	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl,4TMS,isomer #1	CC1=C(C2=CC(C(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C)C=C(C(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	2646.8	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl,1TBDMS,isomer #1	CC1=C(C2=CC(C(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C)C=C(C(C)C)C(O)=C1O	3032.1	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl,1TBDMS,isomer #2	CC1=C(C2=CC(C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2C)C=C(C(C)C)C(O)=C1O	3004.5	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl,2TBDMS,isomer #1	CC1=C(C2=CC(C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2C)C=C(C(C)C)C(O)=C1O	3165.4	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl,2TBDMS,isomer #2	CC1=C(C2=CC(C(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C)C=C(C(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O	3128.0	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl,2TBDMS,isomer #3	CC1=C(C2=CC(C(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C)C=C(C(C)C)C(O)=C1O[Si](C)(C)C(C)(C)C	3111.7	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl,2TBDMS,isomer #4	CC1=C(C2=CC(C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2C)C=C(C(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O	3137.7	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl,3TBDMS,isomer #1	CC1=C(C2=CC(C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2C)C=C(C(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O	3329.5	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl,3TBDMS,isomer #2	CC1=C(C2=CC(C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2C)C=C(C(C)C)C(O)=C1O[Si](C)(C)C(C)(C)C	3285.5	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl,4TBDMS,isomer #1	CC1=C(C2=CC(C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2C)C=C(C(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3475.6	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 - 3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-0019000000-30e43191519527457eb1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl GC-MS (4 TMS) - 70eV, Positive	splash10-0udi-1000029000-c045d396bb4f27728e97	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl 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 - 3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl 10V, Positive-QTOF	splash10-001i-0019000000-77862d5f4c2a34ab80d0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl 20V, Positive-QTOF	splash10-001r-2289000000-512b334c0475509ed549	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl 40V, Positive-QTOF	splash10-0o6r-3293000000-d7b3c0de6544d9791b73	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl 10V, Negative-QTOF	splash10-004i-0009000000-0ef1d7ac2ac7db72eb38	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl 20V, Negative-QTOF	splash10-004i-0029000000-cbd465b71dcc0272c7a1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl 40V, Negative-QTOF	splash10-03ki-2193000000-ba5e648cf8b79674c05f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl 10V, Negative-QTOF	splash10-004i-0009000000-f547833d1942b8c5fe90	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl 20V, Negative-QTOF	splash10-004i-0039000000-d70a340110464a575f55	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl 40V, Negative-QTOF	splash10-02mj-0192000000-a400c316d82ddf223905	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl 10V, Positive-QTOF	splash10-001i-0019000000-76b183dc8db47e72bc7c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl 20V, Positive-QTOF	splash10-00ai-0059000000-f62a52d2585b33b3266a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl 40V, Positive-QTOF	splash10-0173-1691000000-a8b55376ea2dcf3c7b31	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

FDB019241

KNApSAcK ID

C00029475

Chemspider ID

557729

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

642531

PDB ID

Not Available

ChEBI ID

171857

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1878811

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 3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl (HMDB0039613)

MOL for HMDB0039613 (3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl)

3D MOL for HMDB0039613 (3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl)

3D SDF for HMDB0039613 (3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl)

3D-SDF for HMDB0039613 (3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl)

PDB for HMDB0039613 (3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl)

3D PDB for HMDB0039613 (3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl)

SMILES for HMDB0039613 (3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl)

INCHI for HMDB0039613 (3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl)

Structure for HMDB0039613 (3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl)

3D Structure for HMDB0039613 (3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra