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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:22:48 UTC

Update Date

2022-03-07 02:56:22 UTC

HMDB ID

HMDB0039842

Secondary Accession Numbers

HMDB39842

Metabolite Identification

Common Name

Butter acids

Description

Butter acids belongs to the class of organic compounds known as bisphenols. These are methylenediphenols, HOC6H4CH2C6H4OH, commonly p,p-methylenediphenol, and their substitution products (generally derived from condensation of two equivalent amounts of a phenol with an aldehyde or ketone). Butter acids is a butter, fatty, and oily tasting compound. Butter acids has been detected, but not quantified in, milk and milk products. This could make butter acids a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Butter acids.

Structure

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

HMDB0039842
     RDKit          3D
Butter acids
 33 34  0  0  0  0  0  0  0  0999 V2000
    0.1417   -2.3290    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0583   -0.8912    0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092   -1.0425    2.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285   -0.2633   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429   -0.9147   -0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5412   -2.5841    0.3339 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6198   -0.3253   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1284   -1.2188   -0.5783 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6242    0.9809   -0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8252    1.5457   -1.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4452    1.6617   -0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4272    3.3231   -1.4574 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618    1.0487   -0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1371    2.1177   -0.3706 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2370   -0.2157    0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625   -0.0953   -0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514   -0.7695   -2.2440 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9552    0.5025   -1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180    0.6026   -2.8560 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7279    1.0304   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9410    1.6393   -0.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2633    0.9410    1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    1.5970    2.4161 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0316    0.3215    1.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6004    0.3112    3.0512 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263   -2.5465   -0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284   -2.4777   -0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1136   -3.0699    0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3667   -1.6550    2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6664   -0.1046    2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169   -1.6246    2.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9004    2.4906   -1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4735    2.0140    0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
  2 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 13  4  1  0
 24 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
 10 32  1  0
 21 33  1  0
M  END

  Mrv0541 05061311262D          

 25 26  0  0  0  0            999 V2000
   -0.3020   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    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
    0.0000    0.0000    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
   -1.4289   -1.6500    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
   -2.1434    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    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
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  1  0  0  0  0
 21 10  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039842

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C1=C(Cl)C(Cl)=C(O)C(Cl)=C1Cl)C1=C(Cl)C(Cl)=C(O)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C15H8Cl8O2/c1-15(2,3-5(16)9(20)13(24)10(21)6(3)17)4-7(18)11(22)14(25)12(23)8(4)19/h24-25H,1-2H3

> <INCHI_KEY>
OJTHLNYBRBMCBW-UHFFFAOYSA-N

> <FORMULA>
C15H8Cl8O2

> <MOLECULAR_WEIGHT>
503.847

> <EXACT_MASS>
499.803251156

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
41.62416131384527

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,5,6-tetrachloro-4-[2-(2,3,5,6-tetrachloro-4-hydroxyphenyl)propan-2-yl]phenol

> <ALOGPS_LOGP>
8.55

> <JCHEM_LOGP>
8.877332826666667

> <ALOGPS_LOGS>
-8.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.766907550471278

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.159789525088174

> <JCHEM_PKA_STRONGEST_BASIC>
-8.140027647690562

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
117.71349999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,5,6-tetrachloro-4-[2-(2,3,5,6-tetrachloro-4-hydroxyphenyl)propan-2-yl]phenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039842
     RDKit          3D
Butter acids
 33 34  0  0  0  0  0  0  0  0999 V2000
    0.1417   -2.3290    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0583   -0.8912    0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092   -1.0425    2.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285   -0.2633   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429   -0.9147   -0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5412   -2.5841    0.3339 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6198   -0.3253   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1284   -1.2188   -0.5783 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6242    0.9809   -0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8252    1.5457   -1.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4452    1.6617   -0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4272    3.3231   -1.4574 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618    1.0487   -0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1371    2.1177   -0.3706 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2370   -0.2157    0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625   -0.0953   -0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514   -0.7695   -2.2440 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9552    0.5025   -1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180    0.6026   -2.8560 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7279    1.0304   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9410    1.6393   -0.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2633    0.9410    1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    1.5970    2.4161 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0316    0.3215    1.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6004    0.3112    3.0512 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263   -2.5465   -0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284   -2.4777   -0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1136   -3.0699    0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3667   -1.6550    2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6664   -0.1046    2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169   -1.6246    2.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9004    2.4906   -1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4735    2.0140    0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
  2 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 13  4  1  0
 24 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
 10 32  1  0
 21 33  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      -0.564  -2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.104   0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   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      -5.335  -3.080   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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16 Cl   UNK     0      -4.001   0.770   0.000  0.00  0.00          Cl+0
HETATM   17 Cl   UNK     0      -1.334  -3.850   0.000  0.00  0.00          Cl+0
HETATM   18 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM   19 Cl   UNK     0      -1.334   2.310   0.000  0.00  0.00          Cl+0
HETATM   20 Cl   UNK     0      -6.668  -0.770   0.000  0.00  0.00          Cl+0
HETATM   21 Cl   UNK     0      -4.001  -5.390   0.000  0.00  0.00          Cl+0
HETATM   22 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
HETATM   23 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
HETATM   24  O   UNK     0      -6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   15                                                            
CONECT    3    5    6   15                                                  
CONECT    4    7    8   15                                                  
CONECT    5    3    9   16                                                  
CONECT    6    3   10   17                                                  
CONECT    7    4   11   18                                                  
CONECT    8    4   12   19                                                  
CONECT    9    5   13   20                                                  
CONECT   10    6   13   21                                                  
CONECT   11    7   14   22                                                  
CONECT   12    8   14   23                                                  
CONECT   13    9   10   24                                                  
CONECT   14   11   12   25                                                  
CONECT   15    1    2    3    4                                             
CONECT   16    5                                                            
CONECT   17    6                                                            
CONECT   18    7                                                            
CONECT   19    8                                                            
CONECT   20    9                                                            
CONECT   21   10                                                            
CONECT   22   11                                                            
CONECT   23   12                                                            
CONECT   24   13                                                            
CONECT   25   14                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0039842
HETATM    1  C1  UNL     1       0.142  -2.329   0.096  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.058  -0.891   0.549  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.409  -1.043   2.044  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.229  -0.263  -0.051  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.443  -0.915  -0.103  1.00  0.00           C  
HETATM    6 CL1  UNL     1      -2.541  -2.584   0.334  1.00  0.00          CL  
HETATM    7  C6  UNL     1      -3.620  -0.325  -0.543  1.00  0.00           C  
HETATM    8 CL2  UNL     1      -5.128  -1.219  -0.578  1.00  0.00          CL  
HETATM    9  C7  UNL     1      -3.624   0.981  -0.962  1.00  0.00           C  
HETATM   10  O1  UNL     1      -4.825   1.546  -1.401  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.445   1.662  -0.927  1.00  0.00           C  
HETATM   12 CL3  UNL     1      -2.427   3.323  -1.457  1.00  0.00          CL  
HETATM   13  C9  UNL     1      -1.262   1.049  -0.475  1.00  0.00           C  
HETATM   14 CL4  UNL     1       0.137   2.118  -0.371  1.00  0.00          CL  
HETATM   15  C10 UNL     1       1.237  -0.216   0.400  1.00  0.00           C  
HETATM   16  C11 UNL     1       1.762  -0.095  -0.921  1.00  0.00           C  
HETATM   17 CL5  UNL     1       0.851  -0.770  -2.244  1.00  0.00          CL  
HETATM   18  C12 UNL     1       2.955   0.503  -1.206  1.00  0.00           C  
HETATM   19 CL6  UNL     1       3.518   0.603  -2.856  1.00  0.00          CL  
HETATM   20  C13 UNL     1       3.728   1.030  -0.219  1.00  0.00           C  
HETATM   21  O2  UNL     1       4.941   1.639  -0.499  1.00  0.00           O  
HETATM   22  C14 UNL     1       3.263   0.941   1.085  1.00  0.00           C  
HETATM   23 CL7  UNL     1       4.199   1.597   2.416  1.00  0.00          CL  
HETATM   24  C15 UNL     1       2.032   0.322   1.362  1.00  0.00           C  
HETATM   25 CL8  UNL     1       1.600   0.311   3.051  1.00  0.00          CL  
HETATM   26  H1  UNL     1      -0.326  -2.546  -0.885  1.00  0.00           H  
HETATM   27  H2  UNL     1       1.228  -2.478  -0.068  1.00  0.00           H  
HETATM   28  H3  UNL     1      -0.114  -3.070   0.872  1.00  0.00           H  
HETATM   29  H4  UNL     1      -1.367  -1.655   2.152  1.00  0.00           H  
HETATM   30  H5  UNL     1      -0.666  -0.105   2.523  1.00  0.00           H  
HETATM   31  H6  UNL     1       0.317  -1.625   2.601  1.00  0.00           H  
HETATM   32  H7  UNL     1      -4.900   2.491  -1.720  1.00  0.00           H  
HETATM   33  H8  UNL     1       5.473   2.014   0.271  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4   15
CONECT    3   29   30   31
CONECT    4    5    5   13
CONECT    5    6    7
CONECT    7    8    9    9
CONECT    9   10   11
CONECT   10   32
CONECT   11   12   13   13
CONECT   13   14
CONECT   15   16   16   24
CONECT   16   17   18
CONECT   18   19   20   20
CONECT   20   21   22
CONECT   21   33
CONECT   22   23   24   24
CONECT   24   25
END

HMDB0039842
     RDKit          3D
Butter acids
 33 34  0  0  0  0  0  0  0  0999 V2000
    0.1417   -2.3290    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0583   -0.8912    0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092   -1.0425    2.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285   -0.2633   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429   -0.9147   -0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5412   -2.5841    0.3339 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6198   -0.3253   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1284   -1.2188   -0.5783 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6242    0.9809   -0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8252    1.5457   -1.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4452    1.6617   -0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4272    3.3231   -1.4574 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618    1.0487   -0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1371    2.1177   -0.3706 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2370   -0.2157    0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625   -0.0953   -0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514   -0.7695   -2.2440 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9552    0.5025   -1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180    0.6026   -2.8560 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7279    1.0304   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9410    1.6393   -0.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2633    0.9410    1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    1.5970    2.4161 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0316    0.3215    1.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6004    0.3112    3.0512 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263   -2.5465   -0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284   -2.4777   -0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1136   -3.0699    0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3667   -1.6550    2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6664   -0.1046    2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169   -1.6246    2.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9004    2.4906   -1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4735    2.0140    0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
  2 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 13  4  1  0
 24 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
 10 32  1  0
 21 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,4'-(1-Methylethylidene)bis(2,3,5,6-tetrachloro-phenol	HMDB
FEMA 2171	HMDB
Isopropylidene bis-tetrachlorophenol	HMDB

Chemical Formula

C₁₅H₈Cl₈O₂

Average Molecular Weight

503.847

Monoisotopic Molecular Weight

499.803251156

IUPAC Name

2,3,5,6-tetrachloro-4-[2-(2,3,5,6-tetrachloro-4-hydroxyphenyl)propan-2-yl]phenol

Traditional Name

2,3,5,6-tetrachloro-4-[2-(2,3,5,6-tetrachloro-4-hydroxyphenyl)propan-2-yl]phenol

CAS Registry Number

85536-25-0

SMILES

CC(C)(C1=C(Cl)C(Cl)=C(O)C(Cl)=C1Cl)C1=C(Cl)C(Cl)=C(O)C(Cl)=C1Cl

InChI Identifier

InChI=1S/C15H8Cl8O2/c1-15(2,3-5(16)9(20)13(24)10(21)6(3)17)4-7(18)11(22)14(25)12(23)8(4)19/h24-25H,1-2H3

InChI Key

OJTHLNYBRBMCBW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bisphenols. These are methylenediphenols, HOC6H4CH2C6H4OH, commonly p,p-methylenediphenol, and their substitution products (generally derived from condensation of two equivalent amounts of a phenol with an aldehyde or ketone).

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Bisphenols

Alternative Parents

Substituents

Bisphenol
Phenylpropane
3-halophenol
2-halophenol
3-chlorophenol
2-chlorophenol
Chlorobenzene
Halobenzene
Phenol
Aryl halide
Aryl chloride
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organochloride
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Membrane (HMDB: HMDB0039842)
Cell membrane (HMDB: HMDB0039842)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039842)

Source

Exogenous

Exogenous (HMDB: HMDB0039842)

Food

Food (HMDB: HMDB0039842)

Milk and milk product

Milk and milk products (FooDB: FOOD00863)

Endogenous

Animal

Animal (HMDB: HMDB0039842)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0039842)

Biological role

Nutrient (HMDB: HMDB0039842)

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	3.5e-06 g/L	ALOGPS
logP	8.55	ALOGPS
logP	8.88	ChemAxon
logS	-8.2	ALOGPS
pKa (Strongest Acidic)	5.16	ChemAxon
pKa (Strongest Basic)	-8.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	117.71 m³·mol⁻¹	ChemAxon
Polarizability	41.62 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
DeepCCS	[M+H]+	192.888	30932474
DeepCCS	[M-H]-	190.53	30932474
DeepCCS	[M-2H]-	224.536	30932474
DeepCCS	[M+Na]+	199.764	30932474
AllCCS	[M+H]+	181.8	32859911
AllCCS	[M+H-H2O]+	179.7	32859911
AllCCS	[M+NH4]+	183.7	32859911
AllCCS	[M+Na]+	184.3	32859911
AllCCS	[M-H]-	77.2	32859911
AllCCS	[M+Na-2H]-	75.2	32859911
AllCCS	[M+HCOO]-	73.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Butter acids	CC(C)(C1=C(Cl)C(Cl)=C(O)C(Cl)=C1Cl)C1=C(Cl)C(Cl)=C(O)C(Cl)=C1Cl	4887.4	Standard polar	33892256
Butter acids	CC(C)(C1=C(Cl)C(Cl)=C(O)C(Cl)=C1Cl)C1=C(Cl)C(Cl)=C(O)C(Cl)=C1Cl	3208.2	Standard non polar	33892256
Butter acids	CC(C)(C1=C(Cl)C(Cl)=C(O)C(Cl)=C1Cl)C1=C(Cl)C(Cl)=C(O)C(Cl)=C1Cl	3319.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Butter acids,1TMS,isomer #1	CC(C)(C1=C(Cl)C(Cl)=C(O)C(Cl)=C1Cl)C1=C(Cl)C(Cl)=C(O[Si](C)(C)C)C(Cl)=C1Cl	3232.9	Semi standard non polar	33892256
Butter acids,2TMS,isomer #1	CC(C)(C1=C(Cl)C(Cl)=C(O[Si](C)(C)C)C(Cl)=C1Cl)C1=C(Cl)C(Cl)=C(O[Si](C)(C)C)C(Cl)=C1Cl	3255.3	Semi standard non polar	33892256
Butter acids,1TBDMS,isomer #1	CC(C)(C1=C(Cl)C(Cl)=C(O)C(Cl)=C1Cl)C1=C(Cl)C(Cl)=C(O[Si](C)(C)C(C)(C)C)C(Cl)=C1Cl	3640.0	Semi standard non polar	33892256
Butter acids,2TBDMS,isomer #1	CC(C)(C1=C(Cl)C(Cl)=C(O[Si](C)(C)C(C)(C)C)C(Cl)=C1Cl)C1=C(Cl)C(Cl)=C(O[Si](C)(C)C(C)(C)C)C(Cl)=C1Cl	3922.6	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 - Butter acids GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fe3-2050920000-1b75fd351f8f28b371f2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butter acids GC-MS (2 TMS) - 70eV, Positive	splash10-00e9-9003005000-5ab2e695c11a764fabb1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butter acids GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butter acids 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 - Butter acids 10V, Positive-QTOF	splash10-0udi-0000090000-45aaf561c0b6af285064	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butter acids 20V, Positive-QTOF	splash10-0udi-0000090000-aece6d705423b0099e71	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butter acids 40V, Positive-QTOF	splash10-0ul0-0090210000-25c4ecc993b3727542e5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butter acids 10V, Negative-QTOF	splash10-0002-0020900000-3f4e7afaf8310feebb9d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butter acids 20V, Negative-QTOF	splash10-0002-0000900000-92009bdc278eb69e1c70	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butter acids 40V, Negative-QTOF	splash10-004j-0290800000-1e817175a0288b28efa0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butter acids 10V, Negative-QTOF	splash10-0002-0000900000-405ddc6757ca18006f66	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butter acids 20V, Negative-QTOF	splash10-0002-0000900000-405ddc6757ca18006f66	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butter acids 40V, Negative-QTOF	splash10-000t-0020900000-8fce34092fa573271aee	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butter acids 10V, Positive-QTOF	splash10-0udi-0000090000-61c9339e285fa544aae4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butter acids 20V, Positive-QTOF	splash10-0udi-0000090000-61c9339e285fa544aae4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butter acids 40V, Positive-QTOF	splash10-0una-0004930000-142cfbcc3d8a17b50561	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

FDB019496

KNApSAcK ID

Not Available

Chemspider ID

77143

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85536

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 Butter acids (HMDB0039842)

MOL for HMDB0039842 (Butter acids)

3D MOL for HMDB0039842 (Butter acids)

3D SDF for HMDB0039842 (Butter acids)

3D-SDF for HMDB0039842 (Butter acids)

PDB for HMDB0039842 (Butter acids)

3D PDB for HMDB0039842 (Butter acids)

SMILES for HMDB0039842 (Butter acids)

INCHI for HMDB0039842 (Butter acids)

Structure for HMDB0039842 (Butter acids)

3D Structure for HMDB0039842 (Butter acids)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra