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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:07:11 UTC

Update Date

2022-03-07 02:56:16 UTC

HMDB ID

HMDB0039614

Secondary Accession Numbers

HMDB39614

Metabolite Identification

Common Name

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

Description

3,4,4'-Trihydroxy-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. 3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl has been detected, but not quantified in, herbs and spices. This could make 3,4,4'-trihydroxy-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 3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl.

Structure

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

HMDB0039614
     RDKit          3D
3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl
 49 50  0  0  0  0  0  0  0  0999 V2000
   -0.3681   -2.3065    2.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713   -1.3745    1.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122   -1.3197    2.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575   -0.4485    1.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152   -0.3343    1.8388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905    0.3583    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9588    1.2739   -0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2119    2.2327   -1.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9288    0.4193   -1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6804    0.2865    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929   -0.5818    0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965   -0.5843    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396    0.4645    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7518    0.5107    0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5523    1.7036    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2340    2.4792    1.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173    1.6292    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812   -0.5430   -0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4046   -0.5987   -1.2094 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110   -1.6304   -0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7719   -2.6633   -1.7755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481   -1.6144   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075   -2.7463   -0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282   -2.2556    2.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044   -3.3079    2.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594   -2.0248    3.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9863   -1.9397    2.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1435   -0.8990    2.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5435    1.8591    0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931    3.0912   -1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3669    2.6404   -0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9276    1.8348   -2.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3572   -0.4262   -1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7094   -0.0074   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3840    1.0994   -1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3034    0.9147   -0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0408    1.2587    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028    2.4363   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1946    2.5676    1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757    3.5120    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8575    2.0421    2.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4404    2.6212    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5786    0.8444    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2961    1.7752   -0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686   -0.3781   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023   -2.7126   -2.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4021   -3.6321   -0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377   -2.4686   -0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1004   -3.0575   -1.7858 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
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  6  7  1  0
  7  8  1  0
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 17 44  1  0
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 23 49  1  0
M  END


  Mrv0541 05061311172D          

 23 24  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    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
   -3.5724    1.2375    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
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    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
   -3.5724    2.0625    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
   -3.5724    3.7125    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
   -2.8579    2.4750    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
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  2  0  0  0  0
 13  6  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  2  0  0  0  0
 15 11  1  0  0  0  0
 16  8  2  0  0  0  0
 16 12  1  0  0  0  0
 17  9  1  0  0  0  0
 17 13  2  0  0  0  0
 17 16  1  0  0  0  0
 18  7  1  0  0  0  0
 18 14  2  0  0  0  0
 19 13  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  2  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039614

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=CC(=C(C)C(O)=C1O)C1=CC(C(C)C)=C(O)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O3/c1-10(2)14-8-16(12(5)7-18(14)21)17-9-15(11(3)4)20(23)19(22)13(17)6/h7-11,21-23H,1-6H3

> <INCHI_KEY>
HNHWYZDOESMBLD-UHFFFAOYSA-N

> <FORMULA>
C20H26O3

> <MOLECULAR_WEIGHT>
314.4186

> <EXACT_MASS>
314.188194698

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.51940976910745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
6.226636293000001

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.622805065414143

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.693967508251268

> <JCHEM_PKA_STRONGEST_BASIC>
-5.236575975609168

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
95.60089999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.34e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039614
     RDKit          3D
3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl
 49 50  0  0  0  0  0  0  0  0999 V2000
   -0.3681   -2.3065    2.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713   -1.3745    1.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122   -1.3197    2.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575   -0.4485    1.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152   -0.3343    1.8388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905    0.3583    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9588    1.2739   -0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2119    2.2327   -1.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9288    0.4193   -1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6804    0.2865    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929   -0.5818    0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965   -0.5843    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396    0.4645    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7518    0.5107    0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5523    1.7036    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2340    2.4792    1.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173    1.6292    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812   -0.5430   -0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4046   -0.5987   -1.2094 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110   -1.6304   -0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7719   -2.6633   -1.7755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481   -1.6144   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075   -2.7463   -0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282   -2.2556    2.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044   -3.3079    2.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594   -2.0248    3.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9863   -1.9397    2.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1435   -0.8990    2.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5435    1.8591    0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931    3.0912   -1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3669    2.6404   -0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9276    1.8348   -2.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3572   -0.4262   -1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7094   -0.0074   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3840    1.0994   -1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3034    0.9147   -0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0408    1.2587    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028    2.4363   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1946    2.5676    1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757    3.5120    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8575    2.0421    2.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4404    2.6212    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5786    0.8444    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2961    1.7752   -0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686   -0.3781   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023   -2.7126   -2.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4021   -3.6321   -0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377   -2.4686   -0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1004   -3.0575   -1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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  5 28  1  0
  7 29  1  0
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  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
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 17 42  1  0
 17 43  1  0
 17 44  1  0
 19 45  1  0
 21 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668   2.310   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      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -9.336   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -9.336   6.930   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   11                                                            
CONECT    5   12                                                            
CONECT    6   13                                                            
CONECT    7   12   18                                                       
CONECT    8   14   16                                                       
CONECT    9   15   17                                                       
CONECT   10    1    2   14                                                  
CONECT   11    3    4   15                                                  
CONECT   12    5    7   16                                                  
CONECT   13    6   17   19                                                  
CONECT   14    8   10   18                                                  
CONECT   15    9   11   20                                                  
CONECT   16    8   12   17                                                  
CONECT   17    9   13   16                                                  
CONECT   18    7   14   21                                                  
CONECT   19   13   20   22                                                  
CONECT   20   15   19   23                                                  
CONECT   21   18                                                            
CONECT   22   19                                                            
CONECT   23   20                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0039614
HETATM    1  C1  UNL     1      -0.368  -2.306   2.524  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.271  -1.374   1.800  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.612  -1.320   2.181  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.457  -0.449   1.514  1.00  0.00           C  
HETATM    5  O1  UNL     1      -4.815  -0.334   1.839  1.00  0.00           O  
HETATM    6  C5  UNL     1      -2.990   0.358   0.482  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.959   1.274  -0.218  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.212   2.233  -1.097  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.929   0.419  -1.002  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.680   0.286   0.132  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.793  -0.582   0.783  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.596  -0.584   0.313  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.440   0.464   0.598  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.752   0.511   0.097  1.00  0.00           C  
HETATM   15  C14 UNL     1       3.552   1.704   0.350  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.234   2.479   1.591  1.00  0.00           C  
HETATM   17  C16 UNL     1       5.017   1.629   0.148  1.00  0.00           C  
HETATM   18  C17 UNL     1       3.181  -0.543  -0.693  1.00  0.00           C  
HETATM   19  O2  UNL     1       4.405  -0.599  -1.209  1.00  0.00           O  
HETATM   20  C18 UNL     1       2.311  -1.630  -0.984  1.00  0.00           C  
HETATM   21  O3  UNL     1       2.772  -2.663  -1.776  1.00  0.00           O  
HETATM   22  C19 UNL     1       1.048  -1.614  -0.471  1.00  0.00           C  
HETATM   23  C20 UNL     1       0.108  -2.746  -0.733  1.00  0.00           C  
HETATM   24  H1  UNL     1       0.628  -2.256   2.072  1.00  0.00           H  
HETATM   25  H2  UNL     1      -0.804  -3.308   2.435  1.00  0.00           H  
HETATM   26  H3  UNL     1      -0.359  -2.025   3.602  1.00  0.00           H  
HETATM   27  H4  UNL     1      -2.986  -1.940   2.972  1.00  0.00           H  
HETATM   28  H5  UNL     1      -5.143  -0.899   2.589  1.00  0.00           H  
HETATM   29  H6  UNL     1      -4.543   1.859   0.510  1.00  0.00           H  
HETATM   30  H7  UNL     1      -3.893   3.091  -1.285  1.00  0.00           H  
HETATM   31  H8  UNL     1      -2.367   2.640  -0.503  1.00  0.00           H  
HETATM   32  H9  UNL     1      -2.928   1.835  -2.068  1.00  0.00           H  
HETATM   33  H10 UNL     1      -4.357  -0.426  -1.487  1.00  0.00           H  
HETATM   34  H11 UNL     1      -5.709  -0.007  -0.344  1.00  0.00           H  
HETATM   35  H12 UNL     1      -5.384   1.099  -1.755  1.00  0.00           H  
HETATM   36  H13 UNL     1      -1.303   0.915  -0.666  1.00  0.00           H  
HETATM   37  H14 UNL     1       1.041   1.259   1.221  1.00  0.00           H  
HETATM   38  H15 UNL     1       3.203   2.436  -0.511  1.00  0.00           H  
HETATM   39  H16 UNL     1       2.195   2.568   1.878  1.00  0.00           H  
HETATM   40  H17 UNL     1       3.676   3.512   1.403  1.00  0.00           H  
HETATM   41  H18 UNL     1       3.858   2.042   2.435  1.00  0.00           H  
HETATM   42  H19 UNL     1       5.440   2.621   0.581  1.00  0.00           H  
HETATM   43  H20 UNL     1       5.579   0.844   0.650  1.00  0.00           H  
HETATM   44  H21 UNL     1       5.296   1.775  -0.950  1.00  0.00           H  
HETATM   45  H22 UNL     1       5.269  -0.378  -1.419  1.00  0.00           H  
HETATM   46  H23 UNL     1       3.702  -2.713  -2.187  1.00  0.00           H  
HETATM   47  H24 UNL     1       0.402  -3.632  -0.116  1.00  0.00           H  
HETATM   48  H25 UNL     1      -0.938  -2.469  -0.458  1.00  0.00           H  
HETATM   49  H26 UNL     1       0.100  -3.058  -1.786  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    3   11
CONECT    3    4   27
CONECT    4    5    6    6
CONECT    5   28
CONECT    6    7   10
CONECT    7    8    9   29
CONECT    8   30   31   32
CONECT    9   33   34   35
CONECT   10   11   11   36
CONECT   11   12
CONECT   12   13   13   22
CONECT   13   14   37
CONECT   14   15   18   18
CONECT   15   16   17   38
CONECT   16   39   40   41
CONECT   17   42   43   44
CONECT   18   19   20
CONECT   19   45
CONECT   20   21   22   22
CONECT   21   46
CONECT   22   23
CONECT   23   47   48   49
END

HMDB0039614
     RDKit          3D
3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl
 49 50  0  0  0  0  0  0  0  0999 V2000
   -0.3681   -2.3065    2.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713   -1.3745    1.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122   -1.3197    2.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575   -0.4485    1.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152   -0.3343    1.8388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905    0.3583    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9588    1.2739   -0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2119    2.2327   -1.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9288    0.4193   -1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6804    0.2865    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929   -0.5818    0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965   -0.5843    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396    0.4645    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7518    0.5107    0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5523    1.7036    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2340    2.4792    1.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173    1.6292    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812   -0.5430   -0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4046   -0.5987   -1.2094 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110   -1.6304   -0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7719   -2.6633   -1.7755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481   -1.6144   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075   -2.7463   -0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282   -2.2556    2.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044   -3.3079    2.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594   -2.0248    3.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9863   -1.9397    2.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1435   -0.8990    2.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5435    1.8591    0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931    3.0912   -1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3669    2.6404   -0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9276    1.8348   -2.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3572   -0.4262   -1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7094   -0.0074   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3840    1.0994   -1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3034    0.9147   -0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0408    1.2587    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028    2.4363   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1946    2.5676    1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757    3.5120    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8575    2.0421    2.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4404    2.6212    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5786    0.8444    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2961    1.7752   -0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686   -0.3781   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023   -2.7126   -2.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4021   -3.6321   -0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377   -2.4686   -0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1004   -3.0575   -1.7858 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 14 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 11  2  1  0
 22 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 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
 10 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 19 45  1  0
 21 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₆O₃

Average Molecular Weight

314.4186

Monoisotopic Molecular Weight

314.188194698

IUPAC Name

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

Traditional Name

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

CAS Registry Number

123132-69-4

SMILES

CC(C)C1=CC(=C(C)C(O)=C1O)C1=CC(C(C)C)=C(O)C=C1C

InChI Identifier

InChI=1S/C20H26O3/c1-10(2)14-8-16(12(5)7-18(14)21)17-9-15(11(3)4)20(23)19(22)13(17)6/h7-11,21-23H,1-6H3

InChI Key

HNHWYZDOESMBLD-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
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Toluene
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039614)

Cellular substructure

Membrane (HMDB: HMDB0039614)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039614)

Source

Exogenous

Food

Food (HMDB: HMDB0039614)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0039614)

Not Available

Nutrient (HMDB: HMDB0039614)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	75 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.15 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	0.0083 g/L	ALOGPS
logP	4.37	ALOGPS
logP	6.23	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	9.69	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	95.6 m³·mol⁻¹	ChemAxon
Polarizability	36.52 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]+	176.361	31661259
DarkChem	[M-H]-	175.083	31661259
DeepCCS	[M+H]+	182.341	30932474
DeepCCS	[M-H]-	179.983	30932474
DeepCCS	[M-2H]-	214.014	30932474
DeepCCS	[M+Na]+	189.242	30932474
AllCCS	[M+H]+	174.3	32859911
AllCCS	[M+H-H2O]+	171.0	32859911
AllCCS	[M+NH4]+	177.3	32859911
AllCCS	[M+Na]+	178.2	32859911
AllCCS	[M-H]-	184.4	32859911
AllCCS	[M+Na-2H]-	184.3	32859911
AllCCS	[M+HCOO]-	184.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl	CC(C)C1=CC(=C(C)C(O)=C1O)C1=CC(C(C)C)=C(O)C=C1C	3745.8	Standard polar	33892256
3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl	CC(C)C1=CC(=C(C)C(O)=C1O)C1=CC(C(C)C)=C(O)C=C1C	2486.0	Standard non polar	33892256
3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl	CC(C)C1=CC(=C(C)C(O)=C1O)C1=CC(C(C)C)=C(O)C=C1C	2557.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl,1TMS,isomer #1	CC1=CC(O)=C(C(C)C)C=C1C1=CC(C(C)C)=C(O)C(O[Si](C)(C)C)=C1C	2530.3	Semi standard non polar	33892256
3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl,1TMS,isomer #2	CC1=CC(O)=C(C(C)C)C=C1C1=CC(C(C)C)=C(O[Si](C)(C)C)C(O)=C1C	2515.6	Semi standard non polar	33892256
3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl,1TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=C(C(C)C)C=C1C1=CC(C(C)C)=C(O)C(O)=C1C	2539.5	Semi standard non polar	33892256
3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl,2TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C(C(C)C)C=C1C1=CC(C(C)C)=C(O)C(O[Si](C)(C)C)=C1C	2440.2	Semi standard non polar	33892256
3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl,2TMS,isomer #2	CC1=CC(O)=C(C(C)C)C=C1C1=CC(C(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C	2495.9	Semi standard non polar	33892256
3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl,2TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=C(C(C)C)C=C1C1=CC(C(C)C)=C(O[Si](C)(C)C)C(O)=C1C	2453.1	Semi standard non polar	33892256
3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl,3TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C(C(C)C)C=C1C1=CC(C(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C	2467.5	Semi standard non polar	33892256
3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl,1TBDMS,isomer #1	CC1=CC(O)=C(C(C)C)C=C1C1=CC(C(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1C	2809.3	Semi standard non polar	33892256
3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl,1TBDMS,isomer #2	CC1=CC(O)=C(C(C)C)C=C1C1=CC(C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1C	2799.5	Semi standard non polar	33892256
3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl,1TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(C)C)C=C1C1=CC(C(C)C)=C(O)C(O)=C1C	2827.4	Semi standard non polar	33892256
3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl,2TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(C)C)C=C1C1=CC(C(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1C	2962.0	Semi standard non polar	33892256
3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl,2TBDMS,isomer #2	CC1=CC(O)=C(C(C)C)C=C1C1=CC(C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C	2981.4	Semi standard non polar	33892256
3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl,2TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(C)C)C=C1C1=CC(C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1C	2972.5	Semi standard non polar	33892256
3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl,3TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(C)C)C=C1C1=CC(C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C	3162.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-0091000000-136e41e0e72161a138e5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl GC-MS (3 TMS) - 70eV, Positive	splash10-014i-0000390000-29864c3f68eca525e5df	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,4'-Trihydroxy-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 - 3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl 10V, Positive-QTOF	splash10-014i-0129000000-cd5cef46d50788c215a5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl 20V, Positive-QTOF	splash10-01b9-1293000000-f929736992bd7323ae0d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl 40V, Positive-QTOF	splash10-00ks-1790000000-568ff756eee668c814c6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl 10V, Negative-QTOF	splash10-03di-0009000000-8a79dfddc504d77f9bdd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl 20V, Negative-QTOF	splash10-03di-0049000000-d2cd3f363f78a359637a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl 40V, Negative-QTOF	splash10-059t-0190000000-c1e8846a31269ca53469	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl 10V, Positive-QTOF	splash10-014i-0059000000-89bfbb2f9f70e072493e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl 20V, Positive-QTOF	splash10-0300-0098000000-eb967d120e800a9f6042	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl 40V, Positive-QTOF	splash10-00kr-0950000000-12bbd60f6a0545625a3c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl 10V, Negative-QTOF	splash10-03di-0009000000-d8638daf32922c227464	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl 20V, Negative-QTOF	splash10-03di-0059000000-f39903f3b7ef21e00bbf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl 40V, Negative-QTOF	splash10-00b9-0290000000-8f4c85a492f011c740fa	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

FDB019242

KNApSAcK ID

C00057828

Chemspider ID

10276704

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14396469

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1878821

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 3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl (HMDB0039614)

MOL for HMDB0039614 (3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl)

3D MOL for HMDB0039614 (3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl)

3D SDF for HMDB0039614 (3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl)

3D-SDF for HMDB0039614 (3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl)

PDB for HMDB0039614 (3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl)

3D PDB for HMDB0039614 (3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl)

SMILES for HMDB0039614 (3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl)

INCHI for HMDB0039614 (3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl)

Structure for HMDB0039614 (3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl)

3D Structure for HMDB0039614 (3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra