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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:33:35 UTC

Update Date

2021-09-26 22:57:19 UTC

HMDB ID

HMDB0247555

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,2'-Methylenebis(4-ethyl-6-tert-butylphenol)

Description

2,2'-Methylenebis(4-ethyl-6-tert-butylphenol), also known as MBEBP, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on 2,2'-Methylenebis(4-ethyl-6-tert-butylphenol). This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,2'-methylenebis(4-ethyl-6-tert-butylphenol) is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,2'-Methylenebis(4-ethyl-6-tert-butylphenol) is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1572004221604022D          

 27 28  0  0  0  0            999 V2000
   -1.4289    4.9500    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
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    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
    0.0000    3.3000    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    3.3000    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
    0.7145    2.0625    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    1.4289    3.3000    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
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 16  9  1  0  0  0  0
 16 11  2  0  0  0  0
 16 13  1  0  0  0  0
 17 10  1  0  0  0  0
 17 12  2  0  0  0  0
 17 14  1  0  0  0  0
 18 11  1  0  0  0  0
 18 15  1  0  0  0  0
 19 12  1  0  0  0  0
 19 15  1  0  0  0  0
 20 13  2  0  0  0  0
 21 14  2  0  0  0  0
 22 18  2  0  0  0  0
 22 20  1  0  0  0  0
 23 19  2  0  0  0  0
 23 21  1  0  0  0  0
 24  3  1  0  0  0  0
 24  4  1  0  0  0  0
 24  5  1  0  0  0  0
 24 20  1  0  0  0  0
 25  6  1  0  0  0  0
 25  7  1  0  0  0  0
 25  8  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
M  END

HMDB0247555
     RDKit          3D
2,2'-Methylenebis(4-ethyl-6-tert-butylphenol)
 63 64  0  0  0  0  0  0  0  0999 V2000
   -4.5949   -0.6226   -3.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5467   -1.4429   -3.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9852   -0.7655   -1.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154    0.0875   -1.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3593    0.7311   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    1.6335   -1.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1037    1.2843   -0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0207    2.3594   -0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3406    2.2346   -0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2573    3.4250   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2185    4.0915    0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424    1.0001   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123   -0.0827   -0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403   -1.4305    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390   -2.4463   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9859   -1.9537    1.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0546   -1.3200    0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0762   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9108   -1.0546   -0.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9187    0.4893    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337    1.0858    1.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002   -0.3626    0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5863   -0.6304    1.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1017    0.6148    2.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645   -1.3342    2.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7340   -1.6248    1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5035   -0.9708   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7561    0.3121   -3.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2182   -0.2518   -4.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5482   -1.1326   -3.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9934   -2.4242   -2.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958   -1.5774   -3.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929    0.2587   -2.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553    2.6333   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641    2.0065   -2.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564    3.3346   -0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457    4.1048   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2801    3.0695   -0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362    4.8882    0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271    3.4230    1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1920    4.5660    1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174    0.9208    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0661   -3.2709   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296   -2.9090   -0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078   -1.9694   -1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -2.4914    1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574   -1.1257    2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7397   -2.6861    1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5089   -1.0151   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2910   -0.6664    1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4192   -2.3502    0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102   -1.2569   -0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608    1.7225    1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208    1.4798    1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0758    0.3615    3.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4314    0.8877    3.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0878   -2.0002    3.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0138   -2.0270    2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8988   -0.5964    3.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0673   -1.8570    2.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5543   -1.2127    1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3274   -2.5859    1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3444   -1.6340   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 13 18  2  0
 18 19  1  0
  5 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 22 27  2  0
 27  3  1  0
 18  7  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  8 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
 19 52  1  0
 21 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  0
M  END

  Mrv1572004221604022D          

 27 28  0  0  0  0            999 V2000
   -1.4289    4.9500    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
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    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
    0.0000    3.3000    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    3.3000    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
    0.7145    2.0625    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    1.4289    3.3000    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
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 16  9  1  0  0  0  0
 16 11  2  0  0  0  0
 16 13  1  0  0  0  0
 17 10  1  0  0  0  0
 17 12  2  0  0  0  0
 17 14  1  0  0  0  0
 18 11  1  0  0  0  0
 18 15  1  0  0  0  0
 19 12  1  0  0  0  0
 19 15  1  0  0  0  0
 20 13  2  0  0  0  0
 21 14  2  0  0  0  0
 22 18  2  0  0  0  0
 22 20  1  0  0  0  0
 23 19  2  0  0  0  0
 23 21  1  0  0  0  0
 24  3  1  0  0  0  0
 24  4  1  0  0  0  0
 24  5  1  0  0  0  0
 24 20  1  0  0  0  0
 25  6  1  0  0  0  0
 25  7  1  0  0  0  0
 25  8  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247555

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=CC(CC2=C(O)C(=CC(CC)=C2)C(C)(C)C)=C(O)C(=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O2/c1-9-16-11-18(22(26)20(13-16)24(3,4)5)15-19-12-17(10-2)14-21(23(19)27)25(6,7)8/h11-14,26-27H,9-10,15H2,1-8H3

> <INCHI_KEY>
GPNYZBKIGXGYNU-UHFFFAOYSA-N

> <FORMULA>
C25H36O2

> <MOLECULAR_WEIGHT>
368.561

> <EXACT_MASS>
368.271530399

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
44.85986543892817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-tert-butyl-6-[(3-tert-butyl-5-ethyl-2-hydroxyphenyl)methyl]-4-ethylphenol

> <ALOGPS_LOGP>
6.80

> <JCHEM_LOGP>
8.464001849666667

> <ALOGPS_LOGS>
-6.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.827148013647655

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.183984995466021

> <JCHEM_PKA_STRONGEST_BASIC>
-5.019685164686522

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
116.37319999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-tert-butyl-6-[(3-tert-butyl-5-ethyl-2-hydroxyphenyl)methyl]-4-ethylphenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247555
     RDKit          3D
2,2'-Methylenebis(4-ethyl-6-tert-butylphenol)
 63 64  0  0  0  0  0  0  0  0999 V2000
   -4.5949   -0.6226   -3.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5467   -1.4429   -3.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9852   -0.7655   -1.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154    0.0875   -1.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3593    0.7311   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    1.6335   -1.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1037    1.2843   -0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0207    2.3594   -0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3406    2.2346   -0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2573    3.4250   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2185    4.0915    0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424    1.0001   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123   -0.0827   -0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403   -1.4305    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390   -2.4463   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9859   -1.9537    1.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0546   -1.3200    0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0762   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9108   -1.0546   -0.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9187    0.4893    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337    1.0858    1.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002   -0.3626    0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5863   -0.6304    1.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1017    0.6148    2.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645   -1.3342    2.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7340   -1.6248    1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5035   -0.9708   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7561    0.3121   -3.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2182   -0.2518   -4.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5482   -1.1326   -3.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9934   -2.4242   -2.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958   -1.5774   -3.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929    0.2587   -2.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553    2.6333   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641    2.0065   -2.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564    3.3346   -0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457    4.1048   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2801    3.0695   -0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362    4.8882    0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271    3.4230    1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1920    4.5660    1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174    0.9208    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0661   -3.2709   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296   -2.9090   -0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078   -1.9694   -1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -2.4914    1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574   -1.1257    2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7397   -2.6861    1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5089   -1.0151   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2910   -0.6664    1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4192   -2.3502    0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102   -1.2569   -0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608    1.7225    1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208    1.4798    1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0758    0.3615    3.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4314    0.8877    3.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0878   -2.0002    3.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0138   -2.0270    2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8988   -0.5964    3.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0673   -1.8570    2.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5543   -1.2127    1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3274   -2.5859    1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3444   -1.6340   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 13 18  2  0
 18 19  1  0
  5 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 22 27  2  0
 27  3  1  0
 18  7  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  8 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
 19 52  1  0
 21 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.231   2.516   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.771   5.184   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.461   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.541   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   6.930   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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   24                                                            
CONECT    4   24                                                            
CONECT    5   24                                                            
CONECT    6   25                                                            
CONECT    7   25                                                            
CONECT    8   25                                                            
CONECT    9    1   16                                                       
CONECT   10    2   17                                                       
CONECT   11   16   18                                                       
CONECT   12   17   19                                                       
CONECT   13   16   20                                                       
CONECT   14   17   21                                                       
CONECT   15   18   19                                                       
CONECT   16    9   11   13                                                  
CONECT   17   10   12   14                                                  
CONECT   18   11   15   22                                                  
CONECT   19   12   15   23                                                  
CONECT   20   13   22   24                                                  
CONECT   21   14   23   25                                                  
CONECT   22   18   20   26                                                  
CONECT   23   19   21   27                                                  
CONECT   24    3    4    5   20                                             
CONECT   25    6    7    8   21                                             
CONECT   26   22                                                            
CONECT   27   23                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0247555
HETATM    1  C1  UNL     1      -4.595  -0.623  -3.771  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.547  -1.443  -3.102  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.985  -0.765  -1.895  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.915   0.088  -1.996  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.359   0.731  -0.891  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.258   1.634  -1.051  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.104   1.284  -0.718  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.021   2.359  -0.739  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.341   2.235  -0.454  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.257   3.425  -0.520  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.219   4.091   0.838  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.842   1.000  -0.123  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.012  -0.083  -0.085  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.540  -1.431   0.272  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.339  -2.446  -0.825  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.986  -1.954   1.576  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.055  -1.320   0.475  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.650   0.076  -0.384  1.00  0.00           C  
HETATM   19  O1  UNL     1       0.911  -1.055  -0.325  1.00  0.00           O  
HETATM   20  C19 UNL     1      -1.919   0.489   0.344  1.00  0.00           C  
HETATM   21  O2  UNL     1      -1.434   1.086   1.500  1.00  0.00           O  
HETATM   22  C20 UNL     1      -3.000  -0.363   0.512  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.586  -0.630   1.854  1.00  0.00           C  
HETATM   24  C22 UNL     1      -4.102   0.615   2.535  1.00  0.00           C  
HETATM   25  C23 UNL     1      -2.565  -1.334   2.749  1.00  0.00           C  
HETATM   26  C24 UNL     1      -4.734  -1.625   1.687  1.00  0.00           C  
HETATM   27  C25 UNL     1      -3.503  -0.971  -0.640  1.00  0.00           C  
HETATM   28  H1  UNL     1      -4.756   0.312  -3.192  1.00  0.00           H  
HETATM   29  H2  UNL     1      -4.218  -0.252  -4.767  1.00  0.00           H  
HETATM   30  H3  UNL     1      -5.548  -1.133  -3.902  1.00  0.00           H  
HETATM   31  H4  UNL     1      -3.993  -2.424  -2.848  1.00  0.00           H  
HETATM   32  H5  UNL     1      -2.696  -1.577  -3.809  1.00  0.00           H  
HETATM   33  H6  UNL     1      -1.493   0.259  -2.989  1.00  0.00           H  
HETATM   34  H7  UNL     1      -0.455   2.633  -0.497  1.00  0.00           H  
HETATM   35  H8  UNL     1      -0.264   2.006  -2.121  1.00  0.00           H  
HETATM   36  H9  UNL     1       1.656   3.335  -0.993  1.00  0.00           H  
HETATM   37  H10 UNL     1       3.946   4.105  -1.338  1.00  0.00           H  
HETATM   38  H11 UNL     1       5.280   3.070  -0.720  1.00  0.00           H  
HETATM   39  H12 UNL     1       3.436   4.888   0.761  1.00  0.00           H  
HETATM   40  H13 UNL     1       3.927   3.423   1.661  1.00  0.00           H  
HETATM   41  H14 UNL     1       5.192   4.566   1.103  1.00  0.00           H  
HETATM   42  H15 UNL     1       4.917   0.921   0.107  1.00  0.00           H  
HETATM   43  H16 UNL     1       4.066  -3.271  -0.649  1.00  0.00           H  
HETATM   44  H17 UNL     1       2.330  -2.909  -0.818  1.00  0.00           H  
HETATM   45  H18 UNL     1       3.608  -1.969  -1.783  1.00  0.00           H  
HETATM   46  H19 UNL     1       2.048  -2.491   1.455  1.00  0.00           H  
HETATM   47  H20 UNL     1       2.957  -1.126   2.312  1.00  0.00           H  
HETATM   48  H21 UNL     1       3.740  -2.686   1.980  1.00  0.00           H  
HETATM   49  H22 UNL     1       5.509  -1.015  -0.472  1.00  0.00           H  
HETATM   50  H23 UNL     1       5.291  -0.666   1.323  1.00  0.00           H  
HETATM   51  H24 UNL     1       5.419  -2.350   0.729  1.00  0.00           H  
HETATM   52  H25 UNL     1       0.010  -1.257  -0.485  1.00  0.00           H  
HETATM   53  H26 UNL     1      -0.661   1.723   1.512  1.00  0.00           H  
HETATM   54  H27 UNL     1      -4.221   1.480   1.879  1.00  0.00           H  
HETATM   55  H28 UNL     1      -5.076   0.362   3.034  1.00  0.00           H  
HETATM   56  H29 UNL     1      -3.431   0.888   3.398  1.00  0.00           H  
HETATM   57  H30 UNL     1      -3.088  -2.000   3.462  1.00  0.00           H  
HETATM   58  H31 UNL     1      -2.014  -2.027   2.054  1.00  0.00           H  
HETATM   59  H32 UNL     1      -1.899  -0.596   3.201  1.00  0.00           H  
HETATM   60  H33 UNL     1      -5.067  -1.857   2.738  1.00  0.00           H  
HETATM   61  H34 UNL     1      -5.554  -1.213   1.081  1.00  0.00           H  
HETATM   62  H35 UNL     1      -4.327  -2.586   1.287  1.00  0.00           H  
HETATM   63  H36 UNL     1      -4.344  -1.634  -0.518  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4    4   27
CONECT    4    5   33
CONECT    5    6   20   20
CONECT    6    7   34   35
CONECT    7    8    8   18
CONECT    8    9   36
CONECT    9   10   12   12
CONECT   10   11   37   38
CONECT   11   39   40   41
CONECT   12   13   42
CONECT   13   14   18   18
CONECT   14   15   16   17
CONECT   15   43   44   45
CONECT   16   46   47   48
CONECT   17   49   50   51
CONECT   18   19
CONECT   19   52
CONECT   20   21   22
CONECT   21   53
CONECT   22   23   27   27
CONECT   23   24   25   26
CONECT   24   54   55   56
CONECT   25   57   58   59
CONECT   26   60   61   62
CONECT   27   63
END

HMDB0247555
     RDKit          3D
2,2'-Methylenebis(4-ethyl-6-tert-butylphenol)
 63 64  0  0  0  0  0  0  0  0999 V2000
   -4.5949   -0.6226   -3.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5467   -1.4429   -3.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9852   -0.7655   -1.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154    0.0875   -1.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3593    0.7311   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    1.6335   -1.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1037    1.2843   -0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0207    2.3594   -0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3406    2.2346   -0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2573    3.4250   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2185    4.0915    0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424    1.0001   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123   -0.0827   -0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403   -1.4305    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390   -2.4463   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9859   -1.9537    1.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0546   -1.3200    0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0762   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9108   -1.0546   -0.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9187    0.4893    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337    1.0858    1.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002   -0.3626    0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5863   -0.6304    1.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1017    0.6148    2.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645   -1.3342    2.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7340   -1.6248    1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5035   -0.9708   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7561    0.3121   -3.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2182   -0.2518   -4.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5482   -1.1326   -3.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9934   -2.4242   -2.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958   -1.5774   -3.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929    0.2587   -2.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553    2.6333   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641    2.0065   -2.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564    3.3346   -0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457    4.1048   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2801    3.0695   -0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362    4.8882    0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271    3.4230    1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1920    4.5660    1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174    0.9208    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0661   -3.2709   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296   -2.9090   -0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078   -1.9694   -1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -2.4914    1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574   -1.1257    2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7397   -2.6861    1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5089   -1.0151   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2910   -0.6664    1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4192   -2.3502    0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102   -1.2569   -0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608    1.7225    1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208    1.4798    1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0758    0.3615    3.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4314    0.8877    3.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0878   -2.0002    3.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0138   -2.0270    2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8988   -0.5964    3.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0673   -1.8570    2.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5543   -1.2127    1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3274   -2.5859    1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3444   -1.6340   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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  9 10  1  0
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  9 12  2  0
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  5 20  2  0
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  1 29  1  0
  1 30  1  0
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  2 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  8 36  1  0
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 26 61  1  0
 26 62  1  0
 27 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
MBEBP	HMDB
2,2'-Methylenebis(ethyl-6-tert-butylphenol)	HMDB
2,2'-Methylenebis(4-ethyl-6-tert-butylphenol)	MeSH

Chemical Formula

C₂₅H₃₆O₂

Average Molecular Weight

368.561

Monoisotopic Molecular Weight

368.271530399

IUPAC Name

2-tert-butyl-6-[(3-tert-butyl-5-ethyl-2-hydroxyphenyl)methyl]-4-ethylphenol

Traditional Name

2-tert-butyl-6-[(3-tert-butyl-5-ethyl-2-hydroxyphenyl)methyl]-4-ethylphenol

CAS Registry Number

Not Available

SMILES

CCC1=CC(CC2=C(O)C(=CC(CC)=C2)C(C)(C)C)=C(O)C(=C1)C(C)(C)C

InChI Identifier

InChI=1S/C25H36O2/c1-9-16-11-18(22(26)20(13-16)24(3,4)5)15-19-12-17(10-2)14-21(23(19)27)25(6,7)8/h11-14,26-27H,9-10,15H2,1-8H3

InChI Key

GPNYZBKIGXGYNU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Phenylpropane
Phenol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	6.8	ALOGPS
logP	8.46	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	9.18	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	116.37 m³·mol⁻¹	ChemAxon
Polarizability	44.86 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
DeepCCS	[M+H]+	205.163	30932474
DeepCCS	[M-H]-	202.805	30932474
DeepCCS	[M-2H]-	236.725	30932474
DeepCCS	[M+Na]+	211.876	30932474
AllCCS	[M+H]+	190.4	32859911
AllCCS	[M+H-H2O]+	187.7	32859911
AllCCS	[M+NH4]+	192.8	32859911
AllCCS	[M+Na]+	193.5	32859911
AllCCS	[M-H]-	202.3	32859911
AllCCS	[M+Na-2H]-	202.3	32859911
AllCCS	[M+HCOO]-	202.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,2'-Methylenebis(4-ethyl-6-tert-butylphenol)	CCC1=CC(CC2=C(O)C(=CC(CC)=C2)C(C)(C)C)=C(O)C(=C1)C(C)(C)C	3147.5	Standard polar	33892256
2,2'-Methylenebis(4-ethyl-6-tert-butylphenol)	CCC1=CC(CC2=C(O)C(=CC(CC)=C2)C(C)(C)C)=C(O)C(=C1)C(C)(C)C	2647.7	Standard non polar	33892256
2,2'-Methylenebis(4-ethyl-6-tert-butylphenol)	CCC1=CC(CC2=C(O)C(=CC(CC)=C2)C(C)(C)C)=C(O)C(=C1)C(C)(C)C	2568.1	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 - 2,2'-Methylenebis(4-ethyl-6-tert-butylphenol) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-2109000000-1773dfb406dc8536e66c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2'-Methylenebis(4-ethyl-6-tert-butylphenol) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2'-Methylenebis(4-ethyl-6-tert-butylphenol) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2'-Methylenebis(4-ethyl-6-tert-butylphenol) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2'-Methylenebis(4-ethyl-6-tert-butylphenol) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2'-Methylenebis(4-ethyl-6-tert-butylphenol) GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	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 - 2,2'-Methylenebis(4-ethyl-6-tert-butylphenol) 10V, Positive-QTOF	splash10-014i-0109000000-50d23beb5461bbbc7534	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2'-Methylenebis(4-ethyl-6-tert-butylphenol) 20V, Positive-QTOF	splash10-014i-1719000000-2d588f5c167ebc50a928	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2'-Methylenebis(4-ethyl-6-tert-butylphenol) 40V, Positive-QTOF	splash10-0w33-2901000000-6e78e0e34ce77c9cae90	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2'-Methylenebis(4-ethyl-6-tert-butylphenol) 10V, Negative-QTOF	splash10-014i-0009000000-3d09d8589609398381b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2'-Methylenebis(4-ethyl-6-tert-butylphenol) 20V, Negative-QTOF	splash10-014i-0309000000-3023f32e1f6de363a7d0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2'-Methylenebis(4-ethyl-6-tert-butylphenol) 40V, Negative-QTOF	splash10-004i-0902000000-d4a168c39c94b1e46c50	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2'-Methylenebis(4-ethyl-6-tert-butylphenol) 10V, Positive-QTOF	splash10-0aor-0097000000-04ebb4ba9fc18c2ff1c4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2'-Methylenebis(4-ethyl-6-tert-butylphenol) 20V, Positive-QTOF	splash10-00m3-0935000000-4bb5de4209bced2c77a1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2'-Methylenebis(4-ethyl-6-tert-butylphenol) 40V, Positive-QTOF	splash10-001i-1960000000-5b312fe46580f627bbaf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2'-Methylenebis(4-ethyl-6-tert-butylphenol) 10V, Negative-QTOF	splash10-014i-0009000000-1867270e7fba0de64875	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2'-Methylenebis(4-ethyl-6-tert-butylphenol) 20V, Negative-QTOF	splash10-014i-0009000000-c79c2ed9d4b8e04f74ff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2'-Methylenebis(4-ethyl-6-tert-butylphenol) 40V, Negative-QTOF	splash10-0gb9-0797000000-8813f277b05fbb2cbc2a	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

C00018287

Chemspider ID

6662

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6928

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2,2'-Methylenebis(4-ethyl-6-tert-butylphenol) (HMDB0247555)

MOL for HMDB0247555 (2,2'-Methylenebis(4-ethyl-6-tert-butylphenol))

3D MOL for HMDB0247555 (2,2'-Methylenebis(4-ethyl-6-tert-butylphenol))

3D SDF for HMDB0247555 (2,2'-Methylenebis(4-ethyl-6-tert-butylphenol))

3D-SDF for HMDB0247555 (2,2'-Methylenebis(4-ethyl-6-tert-butylphenol))

PDB for HMDB0247555 (2,2'-Methylenebis(4-ethyl-6-tert-butylphenol))

3D PDB for HMDB0247555 (2,2'-Methylenebis(4-ethyl-6-tert-butylphenol))

SMILES for HMDB0247555 (2,2'-Methylenebis(4-ethyl-6-tert-butylphenol))

INCHI for HMDB0247555 (2,2'-Methylenebis(4-ethyl-6-tert-butylphenol))

Structure for HMDB0247555 (2,2'-Methylenebis(4-ethyl-6-tert-butylphenol))

3D Structure for HMDB0247555 (2,2'-Methylenebis(4-ethyl-6-tert-butylphenol))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra