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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:44:43 UTC

Update Date

2021-09-26 22:52:26 UTC

HMDB ID

HMDB0244597

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3,3'-Di-tert-butyl-5,5'-dimethoxybiphenyl-2,2'-diol

Description

3,3'-Di-tert-butyl-5,5'-dimethoxybiphenyl-2,2'-diol, also known as 2,2'-dihydroxy-3,3'-di-tert-butyl-5,5'-dimethoxydiphenyl or di-bha, belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Based on a literature review a significant number of articles have been published on 3,3'-Di-tert-butyl-5,5'-dimethoxybiphenyl-2,2'-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,3'-di-tert-butyl-5,5'-dimethoxybiphenyl-2,2'-diol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,3'-Di-tert-butyl-5,5'-dimethoxybiphenyl-2,2'-diol 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

  Mrv1652309102123442D          

 26 27  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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   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   -2.8875    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
    3.5724   -2.8875    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
    2.8579   -4.1250    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
    1.4289   -4.1250    0.0000 O   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
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
  6 26  1  0  0  0  0
M  END

HMDB0244597
     RDKit          3D
3,3'-Di-tert-butyl-5,5'-dimethoxybiphenyl-2,2'-diol
 56 57  0  0  0  0  0  0  0  0999 V2000
    3.6162    3.0358   -2.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2964    2.6008   -2.6278 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122    1.5838   -1.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8301    1.1263   -1.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508    0.1234   -0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131   -0.3768   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939   -1.7121   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2716   -2.2082   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4935   -3.5576   -0.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7838   -4.0998   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948   -1.3333    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0538    0.0083    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1425    0.8952    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4277    0.1295    0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2825    1.9284   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782    1.6837    1.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    0.4452    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5334    1.7859    0.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7095   -0.4367    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331   -1.4341    1.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0058   -0.0039   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1748   -0.5512    0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0744   -0.3507    2.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4660   -1.9839    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3913    0.2614    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1616    0.9990   -1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0388    3.4507   -1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2349    2.1606   -3.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    3.7563   -3.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232    1.5854   -1.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1965   -2.4014   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3785   -3.8781   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2987   -3.7519    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7297   -5.2246   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2709   -1.7624    0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2974   -0.7064    1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7757   -0.2357   -0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1689    0.8567    1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3442    2.2706   -0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719    2.7695   -0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0101    1.4532   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862    1.9859    2.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3743    2.6392    1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3779    1.1258    2.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556    2.2410    0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802   -1.8534    1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    0.7696    2.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281   -0.8726    2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0527   -0.5906    2.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5530   -2.1468    0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864   -2.1422   -0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9171   -2.7186    0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2599   -0.1115    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6163    0.0353   -0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950    1.3257    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1387    1.4121   -1.2770 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 12 17  2  0
 17 18  1  0
  5 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 21 26  2  0
 26  3  1  0
 17  6  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 18 45  1  0
 20 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
M  END

  Mrv1652309102123442D          

 26 27  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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   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   -2.8875    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
    3.5724   -2.8875    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
    2.8579   -4.1250    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
    1.4289   -4.1250    0.0000 O   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
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
  6 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244597

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=C(O)C(=C1)C1=CC(OC)=CC(=C1O)C(C)(C)C)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O4/c1-21(2,3)17-11-13(25-7)9-15(19(17)23)16-10-14(26-8)12-18(20(16)24)22(4,5)6/h9-12,23-24H,1-8H3

> <INCHI_KEY>
CBYWHFTZNVZQHV-UHFFFAOYSA-N

> <FORMULA>
C22H30O4

> <MOLECULAR_WEIGHT>
358.478

> <EXACT_MASS>
358.214409446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
41.30135178915772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,3'-di-tert-butyl-5,5'-dimethoxy-[1,1'-biphenyl]-2,2'-diol

> <ALOGPS_LOGP>
5.44

> <JCHEM_LOGP>
5.788110544666667

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.6219944675532

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.775625565736412

> <JCHEM_PKA_STRONGEST_BASIC>
-4.513499553971543

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
105.41420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3'-di-tert-butyl-5,5'-dimethoxy-[1,1'-biphenyl]-2,2'-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244597
     RDKit          3D
3,3'-Di-tert-butyl-5,5'-dimethoxybiphenyl-2,2'-diol
 56 57  0  0  0  0  0  0  0  0999 V2000
    3.6162    3.0358   -2.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2964    2.6008   -2.6278 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122    1.5838   -1.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8301    1.1263   -1.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508    0.1234   -0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131   -0.3768   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939   -1.7121   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2716   -2.2082   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4935   -3.5576   -0.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7838   -4.0998   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948   -1.3333    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0538    0.0083    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1425    0.8952    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4277    0.1295    0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2825    1.9284   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782    1.6837    1.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    0.4452    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5334    1.7859    0.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7095   -0.4367    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331   -1.4341    1.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0058   -0.0039   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1748   -0.5512    0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0744   -0.3507    2.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4660   -1.9839    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3913    0.2614    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1616    0.9990   -1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0388    3.4507   -1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2349    2.1606   -3.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    3.7563   -3.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232    1.5854   -1.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1965   -2.4014   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3785   -3.8781   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2987   -3.7519    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7297   -5.2246   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2709   -1.7624    0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2974   -0.7064    1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7757   -0.2357   -0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1689    0.8567    1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3442    2.2706   -0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719    2.7695   -0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0101    1.4532   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862    1.9859    2.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3743    2.6392    1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3779    1.1258    2.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556    2.2410    0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802   -1.8534    1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    0.7696    2.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281   -0.8726    2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0527   -0.5906    2.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5530   -2.1468    0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864   -2.1422   -0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9171   -2.7186    0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2599   -0.1115    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6163    0.0353   -0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950    1.3257    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1387    1.4121   -1.2770 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 12 17  2  0
 17 18  1  0
  5 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 21 26  2  0
 26  3  1  0
 17  6  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 18 45  1  0
 20 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.206  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.874  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   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       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.795  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.875  -9.240   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   10                                                  
CONECT    6    5    7   26                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    5                                                       
CONECT   11    9   12                                                       
CONECT   12   11                                                            
CONECT   13    7   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   13   19                                                  
CONECT   19   18                                                            
CONECT   20   17   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   15   25                                                       
CONECT   25   24                                                            
CONECT   26    6                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0244597
HETATM    1  C1  UNL     1       3.616   3.036  -2.872  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.296   2.601  -2.628  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.112   1.584  -1.691  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.830   1.126  -1.423  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.651   0.123  -0.500  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.713  -0.377  -0.263  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.994  -1.712  -0.435  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.272  -2.208  -0.260  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.493  -3.558  -0.447  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.784  -4.100  -0.278  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.295  -1.333   0.100  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.054   0.008   0.283  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.143   0.895   0.665  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.428   0.129   0.807  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.282   1.928  -0.464  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.878   1.684   1.923  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.748   0.445   0.090  1.00  0.00           C  
HETATM   18  O3  UNL     1      -1.533   1.786   0.279  1.00  0.00           O  
HETATM   19  C16 UNL     1       1.709  -0.437   0.164  1.00  0.00           C  
HETATM   20  O4  UNL     1       1.533  -1.434   1.085  1.00  0.00           O  
HETATM   21  C17 UNL     1       3.006  -0.004  -0.078  1.00  0.00           C  
HETATM   22  C18 UNL     1       4.175  -0.551   0.604  1.00  0.00           C  
HETATM   23  C19 UNL     1       4.074  -0.351   2.125  1.00  0.00           C  
HETATM   24  C20 UNL     1       4.466  -1.984   0.307  1.00  0.00           C  
HETATM   25  C21 UNL     1       5.391   0.261   0.206  1.00  0.00           C  
HETATM   26  C22 UNL     1       3.162   0.999  -1.006  1.00  0.00           C  
HETATM   27  H1  UNL     1       4.039   3.451  -1.952  1.00  0.00           H  
HETATM   28  H2  UNL     1       4.235   2.161  -3.168  1.00  0.00           H  
HETATM   29  H3  UNL     1       3.639   3.756  -3.717  1.00  0.00           H  
HETATM   30  H4  UNL     1       0.023   1.585  -1.968  1.00  0.00           H  
HETATM   31  H5  UNL     1      -0.197  -2.401  -0.725  1.00  0.00           H  
HETATM   32  H6  UNL     1      -4.379  -3.878  -1.212  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.299  -3.752   0.627  1.00  0.00           H  
HETATM   34  H8  UNL     1      -3.730  -5.225  -0.176  1.00  0.00           H  
HETATM   35  H9  UNL     1      -4.271  -1.762   0.220  1.00  0.00           H  
HETATM   36  H10 UNL     1      -5.297  -0.706   1.552  1.00  0.00           H  
HETATM   37  H11 UNL     1      -5.776  -0.236  -0.158  1.00  0.00           H  
HETATM   38  H12 UNL     1      -6.169   0.857   1.237  1.00  0.00           H  
HETATM   39  H13 UNL     1      -5.344   2.271  -0.465  1.00  0.00           H  
HETATM   40  H14 UNL     1      -3.572   2.770  -0.326  1.00  0.00           H  
HETATM   41  H15 UNL     1      -4.010   1.453  -1.442  1.00  0.00           H  
HETATM   42  H16 UNL     1      -4.886   1.986   2.317  1.00  0.00           H  
HETATM   43  H17 UNL     1      -3.374   2.639   1.652  1.00  0.00           H  
HETATM   44  H18 UNL     1      -3.378   1.126   2.717  1.00  0.00           H  
HETATM   45  H19 UNL     1      -0.656   2.241   0.192  1.00  0.00           H  
HETATM   46  H20 UNL     1       0.680  -1.853   1.390  1.00  0.00           H  
HETATM   47  H21 UNL     1       3.968   0.770   2.232  1.00  0.00           H  
HETATM   48  H22 UNL     1       3.228  -0.873   2.565  1.00  0.00           H  
HETATM   49  H23 UNL     1       5.053  -0.591   2.540  1.00  0.00           H  
HETATM   50  H24 UNL     1       5.553  -2.147   0.542  1.00  0.00           H  
HETATM   51  H25 UNL     1       4.386  -2.142  -0.791  1.00  0.00           H  
HETATM   52  H26 UNL     1       3.917  -2.719   0.894  1.00  0.00           H  
HETATM   53  H27 UNL     1       6.260  -0.111   0.813  1.00  0.00           H  
HETATM   54  H28 UNL     1       5.616   0.035  -0.836  1.00  0.00           H  
HETATM   55  H29 UNL     1       5.195   1.326   0.428  1.00  0.00           H  
HETATM   56  H30 UNL     1       4.139   1.412  -1.277  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   26
CONECT    4    5   30
CONECT    5    6   19   19
CONECT    6    7    7   17
CONECT    7    8   31
CONECT    8    9   11   11
CONECT    9   10
CONECT   10   32   33   34
CONECT   11   12   35
CONECT   12   13   17   17
CONECT   13   14   15   16
CONECT   14   36   37   38
CONECT   15   39   40   41
CONECT   16   42   43   44
CONECT   17   18
CONECT   18   45
CONECT   19   20   21
CONECT   20   46
CONECT   21   22   26   26
CONECT   22   23   24   25
CONECT   23   47   48   49
CONECT   24   50   51   52
CONECT   25   53   54   55
CONECT   26   56
END

HMDB0244597
     RDKit          3D
3,3'-Di-tert-butyl-5,5'-dimethoxybiphenyl-2,2'-diol
 56 57  0  0  0  0  0  0  0  0999 V2000
    3.6162    3.0358   -2.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2964    2.6008   -2.6278 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122    1.5838   -1.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8301    1.1263   -1.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508    0.1234   -0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131   -0.3768   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939   -1.7121   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2716   -2.2082   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4935   -3.5576   -0.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7838   -4.0998   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948   -1.3333    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0538    0.0083    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1425    0.8952    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4277    0.1295    0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2825    1.9284   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782    1.6837    1.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    0.4452    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5334    1.7859    0.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7095   -0.4367    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331   -1.4341    1.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0058   -0.0039   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1748   -0.5512    0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0744   -0.3507    2.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4660   -1.9839    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3913    0.2614    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1616    0.9990   -1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0388    3.4507   -1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2349    2.1606   -3.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    3.7563   -3.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232    1.5854   -1.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1965   -2.4014   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3785   -3.8781   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2987   -3.7519    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7297   -5.2246   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2709   -1.7624    0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2974   -0.7064    1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7757   -0.2357   -0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1689    0.8567    1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3442    2.2706   -0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719    2.7695   -0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0101    1.4532   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862    1.9859    2.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3743    2.6392    1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3779    1.1258    2.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556    2.2410    0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802   -1.8534    1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    0.7696    2.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281   -0.8726    2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0527   -0.5906    2.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5530   -2.1468    0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864   -2.1422   -0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9171   -2.7186    0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2599   -0.1115    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6163    0.0353   -0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950    1.3257    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1387    1.4121   -1.2770 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 12 17  2  0
 17 18  1  0
  5 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 21 26  2  0
 26  3  1  0
 17  6  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
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 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 18 45  1  0
 20 46  1  0
 23 47  1  0
 23 48  1  0
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 24 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,2'-Dihydroxy-3,3'-di-tert-butyl-5,5'-dimethoxydiphenyl	HMDB
Di-bha	HMDB

Chemical Formula

C₂₂H₃₀O₄

Average Molecular Weight

358.478

Monoisotopic Molecular Weight

358.214409446

IUPAC Name

3,3'-di-tert-butyl-5,5'-dimethoxy-[1,1'-biphenyl]-2,2'-diol

Traditional Name

3,3'-di-tert-butyl-5,5'-dimethoxy-[1,1'-biphenyl]-2,2'-diol

CAS Registry Number

Not Available

SMILES

COC1=CC(=C(O)C(=C1)C1=CC(OC)=CC(=C1O)C(C)(C)C)C(C)(C)C

InChI Identifier

InChI=1S/C22H30O4/c1-21(2,3)17-11-13(25-7)9-15(19(17)23)16-10-14(26-8)12-18(20(16)24)22(4,5)6/h9-12,23-24H,1-8H3

InChI Key

CBYWHFTZNVZQHV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Methoxyphenol
4-alkoxyphenol
Phenylpropane
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Phenol
Alkyl aryl ether
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

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	5.44	ALOGPS
logP	5.79	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	9.78	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	105.41 m³·mol⁻¹	ChemAxon
Polarizability	41.3 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]+	193.447	30932474
DeepCCS	[M-H]-	191.089	30932474
DeepCCS	[M-2H]-	225.138	30932474
DeepCCS	[M+Na]+	200.227	30932474
AllCCS	[M+H]+	183.3	32859911
AllCCS	[M+H-H2O]+	180.4	32859911
AllCCS	[M+NH4]+	185.9	32859911
AllCCS	[M+Na]+	186.7	32859911
AllCCS	[M-H]-	195.8	32859911
AllCCS	[M+Na-2H]-	195.6	32859911
AllCCS	[M+HCOO]-	195.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,3'-Di-tert-butyl-5,5'-dimethoxybiphenyl-2,2'-diol	COC1=CC(=C(O)C(=C1)C1=CC(OC)=CC(=C1O)C(C)(C)C)C(C)(C)C	3380.1	Standard polar	33892256
3,3'-Di-tert-butyl-5,5'-dimethoxybiphenyl-2,2'-diol	COC1=CC(=C(O)C(=C1)C1=CC(OC)=CC(=C1O)C(C)(C)C)C(C)(C)C	2513.4	Standard non polar	33892256
3,3'-Di-tert-butyl-5,5'-dimethoxybiphenyl-2,2'-diol	COC1=CC(=C(O)C(=C1)C1=CC(OC)=CC(=C1O)C(C)(C)C)C(C)(C)C	2491.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3'-Di-tert-butyl-5,5'-dimethoxybiphenyl-2,2'-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-1019000000-7d3617c78d7e6f59ac86	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3'-Di-tert-butyl-5,5'-dimethoxybiphenyl-2,2'-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3'-Di-tert-butyl-5,5'-dimethoxybiphenyl-2,2'-diol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3'-Di-tert-butyl-5,5'-dimethoxybiphenyl-2,2'-diol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3'-Di-tert-butyl-5,5'-dimethoxybiphenyl-2,2'-diol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3'-Di-tert-butyl-5,5'-dimethoxybiphenyl-2,2'-diol 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 - 3,3'-Di-tert-butyl-5,5'-dimethoxybiphenyl-2,2'-diol 10V, Positive-QTOF	splash10-0a4i-0029000000-60d5b9f45496133baa6e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Di-tert-butyl-5,5'-dimethoxybiphenyl-2,2'-diol 20V, Positive-QTOF	splash10-0ab9-0349000000-b8d2254e167fb1c2a334	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Di-tert-butyl-5,5'-dimethoxybiphenyl-2,2'-diol 40V, Positive-QTOF	splash10-052r-1290000000-51e50421f559fb8c8a53	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Di-tert-butyl-5,5'-dimethoxybiphenyl-2,2'-diol 10V, Negative-QTOF	splash10-0a4i-0009000000-2f03955460468a98f0cb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Di-tert-butyl-5,5'-dimethoxybiphenyl-2,2'-diol 20V, Negative-QTOF	splash10-0a4i-0009000000-f1fa379ed6f825dbe6ba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Di-tert-butyl-5,5'-dimethoxybiphenyl-2,2'-diol 40V, Negative-QTOF	splash10-002r-0197000000-17711152c68d517d6460	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

Not Available

Chemspider ID

106516

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

119234

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 3,3'-Di-tert-butyl-5,5'-dimethoxybiphenyl-2,2'-diol (HMDB0244597)

MOL for HMDB0244597 (3,3'-Di-tert-butyl-5,5'-dimethoxybiphenyl-2,2'-diol)

3D MOL for HMDB0244597 (3,3'-Di-tert-butyl-5,5'-dimethoxybiphenyl-2,2'-diol)

3D SDF for HMDB0244597 (3,3'-Di-tert-butyl-5,5'-dimethoxybiphenyl-2,2'-diol)

3D-SDF for HMDB0244597 (3,3'-Di-tert-butyl-5,5'-dimethoxybiphenyl-2,2'-diol)

PDB for HMDB0244597 (3,3'-Di-tert-butyl-5,5'-dimethoxybiphenyl-2,2'-diol)

3D PDB for HMDB0244597 (3,3'-Di-tert-butyl-5,5'-dimethoxybiphenyl-2,2'-diol)

SMILES for HMDB0244597 (3,3'-Di-tert-butyl-5,5'-dimethoxybiphenyl-2,2'-diol)

INCHI for HMDB0244597 (3,3'-Di-tert-butyl-5,5'-dimethoxybiphenyl-2,2'-diol)

Structure for HMDB0244597 (3,3'-Di-tert-butyl-5,5'-dimethoxybiphenyl-2,2'-diol)

3D Structure for HMDB0244597 (3,3'-Di-tert-butyl-5,5'-dimethoxybiphenyl-2,2'-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra