MiMeDB: Showing metabocard for Biphenyl (MMDBc0047668)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:36:53 UTC

Update Date

2024-09-28 00:08:59 UTC

Metabolite ID

MMDBc0047668

Metabolite Identification

Common Name

Biphenyl

Description

Biphenyl is found in alcoholic beverages. Fungistat, especially for citrus fruits. Biphenyl is used as food preservative and flavouring agent. Biphenyl is detected in bilberry, wine grape, carrot, peas, rum, potato, bell pepper, tomato, butter, milk, smoked fatty fish, cocoa, coffee, roast peanuts, olive, buckwheat and tamarind. Generally, the fruit packaging is impregnated with biphenyl, which evaporates into the air space surrounding the fruit. Some biphenyl is absorbed by the fruit skin

Structure

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

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       1.334   6.930   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       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   6.160   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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   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       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
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   11                                                       
CONECT    8    4   11                                                       
CONECT    9    5   12                                                       
CONECT   10    6   12                                                       
CONECT   11    7    8   12                                                  
CONECT   12    9   10   11                                                  
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

Synonyms

Value	Source
1,1'-Biphenyl	ChEBI
1,1'-Diphenyl	ChEBI
e230	ChEBI
Phenylbenzene	ChEBI
Diphenyl	MeSH
Diphenyl, 14C-labeled	MeSH
1, 1'-Diphenyl	HMDB
1,1'-Biphenyl, 9ci	HMDB
1,1'-Biphenyl, butenylated	HMDB
1,1-Biphenyl	HMDB
Aromatic hydrocarbons, biphenyl-rich	HMDB
Bibenzene	HMDB
Biphenyl-ul-14C	HMDB
BNL	HMDB
Butenylated 1,1'-biphenyl	HMDB
Carolid al	HMDB
FEMA 3129	HMDB
Lemonene	HMDB
Phenador-X	HMDB
PHPH	HMDB
Tetrosin ly	HMDB
Xenene	HMDB

Molecular Formula

C₁₂H₁₀

Average Mass

154.2078

Monoisotopic Mass

154.07825032

IUPAC Name

1,1'-biphenyl

Traditional Name

diphenyl

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H

InChI Key

ZUOUZKKEUPVFJK-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
Aromatic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

biphenyls (CHEBI:17097 )
benzenes (CHEBI:17097 )
aromatic fungicide (CHEBI:17097 )
Pesticides (C06588 )
an aromatic compound (BIPHENYL )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.015 g/L	ALOGPS
logP	4.02	ALOGPS
logP	3.62	ChemAxon
logS	-4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	51.19 m³·mol⁻¹	ChemAxon
Polarizability	17.96 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-8900000000-e5b4f289ac40ae7f058d	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-3900000000-11fa850b6e97cb680edd	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-2900000000-59a470228d72016ea76f	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-0900000000-01b08aa1cb97e4f8749a	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-1900000000-4ed186df67a09ce0650f	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-3900000000-b083707713188a3b56af	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-2900000000-931304319dd9f132e118	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-6900000000-f9f4bb759b70237cae7b	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0a4i-0900000000-5043f3793673c0f94d67	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0udi-0900000000-77f5c79fcaa35c93a5b8	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-8900000000-e5b4f289ac40ae7f058d	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-3900000000-11fa850b6e97cb680edd	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-2900000000-59a470228d72016ea76f	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-0900000000-01b08aa1cb97e4f8749a	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-1900000000-4ed186df67a09ce0650f	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-3900000000-b083707713188a3b56af	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-2900000000-931304319dd9f132e118	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-6900000000-f9f4bb759b70237cae7b	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0a4i-0900000000-5043f3793673c0f94d67	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0udi-0900000000-77f5c79fcaa35c93a5b8	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-1900000000-56e5bf47be0405d6836b	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-edde0dcdd8d1f5866932	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0900000000-e45b080cc4494ae7ace3	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pdr-3900000000-eeea5f59ba3188214b77	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-f405b638fff04b7f3ea6	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-f405b638fff04b7f3ea6	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-0900000000-5347e97776fd82473263	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-4be39230312831d721f7	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0900000000-49244566d5b6e3ac17e6	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ufr-0900000000-d41e8809ac37a183033c	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-8b214a52c8e78f3210f4	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-8b214a52c8e78f3210f4	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-0900000000-43cb10c15248f4da21d0	2021-09-22	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0udi-3900000000-92b73f1f35424a0fd73d	2014-09-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, experimental)		2014-09-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100.41 MHz, CDCl₃, experimental)		2014-09-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, CDCl₃, experimental)		2016-10-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, CDCl₃, experimental)		2016-10-22	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Breath

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown
Bacteria	Proteobacteria	4	Human ; Human supragingival plaque
Bacteria	Actinobacteria	1

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Food	Coffee	Coffea arabica	FooDB	31437929
Food	Coffee	Coffea canephora	FooDB	31437929
Plant	Root	Levisticum officinale	FooDB	31437929
Plant	Root	Daucus carota ssp. sativus	FooDB	31437929
Plant	Fruit	Solanum lycopersicum	FooDB	31437929
Plant	Fruit	Pyrus pyrifolia	FooDB	31437929
Plant	Root oil	Daucus carota ssp. sativus	FooDB	31437929
Plant		Theobroma cacao	FooDB	31437929
Plant	Root oil	Daucus carota ssp. sativus	FooDB	31437929
Plant		Solanum tuberosum	FooDB	31437929
Plant	Root	Daucus carota	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Breath	Detected but not Quantified						Children (1-13 years old)	Both	Normal	HMDB	24752575

External Links

HMDB ID

HMDB0034437

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Biphenyl

METLIN ID

Not Available

PubChem Compound

7095

PDB ID

BNL

ChEBI ID

17097

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Kosono S, Maeda M, Fuji F, Arai H, Kudo T: Three of the seven bphC genes of Rhodococcus erythropolis TA421, isolated from a termite ecosystem, are located on an indigenous plasmid associated with biphenyl degradation. Appl Environ Microbiol. 1997 Aug;63(8):3282-5. doi: 10.1128/aem.63.8.3282-3285.1997. [PubMed:9251216 ]
Jia ZJ, Wu Y, Huang W, Zhang P, Clizbe LA, Goldman EA, Sinha U, Arfsten AE, Edwards ST, Alphonso M, Hutchaleelaha A, Scarborough RM, Zhu BY: 1-(2-Naphthyl)-1H-pyrazole-5-carboxylamides as potent factor Xa inhibitors. Part 2: A survey of P4 motifs. Bioorg Med Chem Lett. 2004 Mar 8;14(5):1221-7. doi: 10.1016/j.bmcl.2003.12.053. [PubMed:14980670 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for Biphenyl (MMDBc0047668)

MOL for #<Metabolite:0x00007f46f8044778>

3D MOL for #<Metabolite:0x00007f46f8044778>

3D SDF for #<Metabolite:0x00007f46f8044778>

3D-SDF for #<Metabolite:0x00007f46f8044778>

PDB for #<Metabolite:0x00007f46f8044778>

3D PDB for #<Metabolite:0x00007f46f8044778>

SMILES for #<Metabolite:0x00007f46f8044778>

INCHI for #<Metabolite:0x00007f46f8044778>

Structure for #<Metabolite:0x00007f46f8044778>

3D Structure for #<Metabolite:0x00007f46f8044778>