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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:17:03 UTC

Update Date

2021-09-26 22:51:35 UTC

HMDB ID

HMDB0244093

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,2-Diphenylethane

Description

1,2-Diphenylethane, also known as dibenzyl or 1,2-dihydrostilbene, belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Thus, 1,2-diphenylethane is considered to be an aromatic polyketide. Based on a literature review very few articles have been published on 1,2-Diphenylethane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2-diphenylethane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2-Diphenylethane 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

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       0.000   9.240   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      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1    3    4                                                       
CONECT    2    5    6                                                       
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   13                                                       
CONECT    8    4   13                                                       
CONECT    9    5   14                                                       
CONECT   10    6   14                                                       
CONECT   11   12   13                                                       
CONECT   12   11   14                                                       
CONECT   13    7    8   11                                                  
CONECT   14    9   10   12                                                  
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0244093
HETATM    1  C1  UNL     1      -4.572   0.084   0.381  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.961  -0.800  -0.482  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.588  -0.944  -0.422  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.802  -0.239   0.467  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.318  -0.414   0.511  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.379   0.549  -0.418  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.837   0.297  -0.301  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.622   0.962   0.624  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.973   0.734   0.739  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.546  -0.194  -0.108  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.767  -0.875  -1.049  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.414  -0.636  -1.153  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.468   0.631   1.307  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.832   0.811   1.288  1.00  0.00           C  
HETATM   15  H1  UNL     1      -5.648   0.253   0.395  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.579  -1.351  -1.178  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.133  -1.650  -1.117  1.00  0.00           H  
HETATM   18  H4  UNL     1       0.013  -0.226   1.550  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.044  -1.461   0.280  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.032   0.410  -1.456  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.210   1.588  -0.067  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.172   1.689   1.287  1.00  0.00           H  
HETATM   23  H9  UNL     1       4.567   1.256   1.459  1.00  0.00           H  
HETATM   24  H10 UNL     1       5.611  -0.428  -0.076  1.00  0.00           H  
HETATM   25  H11 UNL     1       4.209  -1.603  -1.715  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.816  -1.156  -1.872  1.00  0.00           H  
HETATM   27  H13 UNL     1      -1.885   1.202   2.019  1.00  0.00           H  
HETATM   28  H14 UNL     1      -4.335   1.511   1.968  1.00  0.00           H  
CONECT    1    2    2   14   15
CONECT    2    3   16
CONECT    3    4    4   17
CONECT    4    5   13
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8    8   12
CONECT    8    9   22
CONECT    9   10   10   23
CONECT   10   11   24
CONECT   11   12   12   25
CONECT   12   26
CONECT   13   14   14   27
CONECT   14   28
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2-Phenylethyl)benzene	ChEBI
Bibenzyl	ChEBI
Dibenzyl	ChEBI
Diphenylethane	ChEBI
Sym-diphenylethane	ChEBI
1,2-Dihydrostilbene	HMDB
1,1'-(1,2-Ethanediyl)bis(benzene)	HMDB
1,2-Diphenylethane	ChEBI

Chemical Formula

C₁₄H₁₄

Average Molecular Weight

182.266

Monoisotopic Molecular Weight

182.109550451

IUPAC Name

(2-phenylethyl)benzene

Traditional Name

dibenzyl

CAS Registry Number

Not Available

SMILES

C(CC1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C14H14/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H,11-12H2

InChI Key

QWUWMCYKGHVNAV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Benzenoid
Monocyclic benzene moiety
Aromatic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

diphenylethane (CHEBI:34047 )
Diphenyl ethers, biphenyls, dibenzyls and stilbenes (C14685 )
Diphenyl ethers, biphenyls, dibenzyls and stilbenes (LMPK13090043 )

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	4.74	ALOGPS
logP	4.51	ChemAxon
logS	-5.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	60.4 m³·mol⁻¹	ChemAxon
Polarizability	21.88 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	138.741	30932474
DeepCCS	[M-H]-	136.345	30932474
DeepCCS	[M-2H]-	171.335	30932474
DeepCCS	[M+Na]+	145.794	30932474
AllCCS	[M+H]+	140.3	32859911
AllCCS	[M+H-H2O]+	135.7	32859911
AllCCS	[M+NH4]+	144.6	32859911
AllCCS	[M+Na]+	145.8	32859911
AllCCS	[M-H]-	143.9	32859911
AllCCS	[M+Na-2H]-	143.9	32859911
AllCCS	[M+HCOO]-	144.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2-Diphenylethane	C(CC1=CC=CC=C1)C1=CC=CC=C1	2139.8	Standard polar	33892256
1,2-Diphenylethane	C(CC1=CC=CC=C1)C1=CC=CC=C1	1539.8	Standard non polar	33892256
1,2-Diphenylethane	C(CC1=CC=CC=C1)C1=CC=CC=C1	1534.3	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 - 1,2-Diphenylethane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9300000000-52729a4d8e1567743401	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Diphenylethane 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 - 1,2-Diphenylethane 10V, Positive-QTOF	splash10-001i-0900000000-5129a564b23070009b99	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Diphenylethane 20V, Positive-QTOF	splash10-001l-6900000000-220e2e0c8686770285aa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Diphenylethane 40V, Positive-QTOF	splash10-0006-9300000000-50ce8e341da215bf10e7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Diphenylethane 10V, Negative-QTOF	splash10-001i-0900000000-1782c17321fef58d8bf2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Diphenylethane 20V, Negative-QTOF	splash10-001i-0900000000-1782c17321fef58d8bf2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Diphenylethane 40V, Negative-QTOF	splash10-001l-6900000000-cba74fe6192ade075a78	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Diphenylethane 10V, Positive-QTOF	splash10-001i-0900000000-4867487a7ad173f57ca8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Diphenylethane 20V, Positive-QTOF	splash10-001i-3900000000-1a6666653b17b864b52c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Diphenylethane 40V, Positive-QTOF	splash10-00mo-9100000000-de2413aae920221fd0ed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Diphenylethane 10V, Negative-QTOF	splash10-001i-0900000000-229d8dc31ef609f30853	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Diphenylethane 20V, Negative-QTOF	splash10-001i-0900000000-ad33f59c6297891c4606	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Diphenylethane 40V, Negative-QTOF	splash10-004i-7900000000-8d9fa36e749fb6d9bc90	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

7364

KEGG Compound ID

C14685

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Bibenzyl

METLIN ID

Not Available

PubChem Compound

7647

PDB ID

Not Available

ChEBI ID

34047

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1018641

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 1,2-Diphenylethane (HMDB0244093)

MOL for HMDB0244093 (1,2-Diphenylethane)

3D MOL for HMDB0244093 (1,2-Diphenylethane)

3D SDF for HMDB0244093 (1,2-Diphenylethane)

3D-SDF for HMDB0244093 (1,2-Diphenylethane)

PDB for HMDB0244093 (1,2-Diphenylethane)

3D PDB for HMDB0244093 (1,2-Diphenylethane)

SMILES for HMDB0244093 (1,2-Diphenylethane)

INCHI for HMDB0244093 (1,2-Diphenylethane)

Structure for HMDB0244093 (1,2-Diphenylethane)

3D Structure for HMDB0244093 (1,2-Diphenylethane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra