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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:52:03 UTC

Update Date

2021-09-26 22:54:31 UTC

HMDB ID

HMDB0245817

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Aminobiphenyl

Description

3-Aminobiphenyl 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 very few articles have been published on 3-Aminobiphenyl. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-aminobiphenyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Aminobiphenyl 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                                 07-SEP-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-14         0                                  
HETATM    1  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       8.002   4.620   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    7    8                                                       
CONECT    5    2   10                                                       
CONECT    6    3   10                                                       
CONECT    7    4   11                                                       
CONECT    8    4   12                                                       
CONECT    9   11   12                                                       
CONECT   10    5    6   11                                                  
CONECT   11    7    9   10                                                  
CONECT   12    8    9   13                                                  
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₂H₁₁N

Average Molecular Weight

169.2224

Monoisotopic Molecular Weight

169.089149357

IUPAC Name

3-phenylaniline

Traditional Name

3-phenylaniline

CAS Registry Number

Not Available

SMILES

NC1=CC=CC(=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C12H11N/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,13H2

InChI Key

MUNOBADFTHUUFG-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
Aniline or substituted anilines
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Amine
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)

Cellular substructure

Membrane (HMDB: HMDB0245817)
Microsome (HMDB: HMDB0245817)
cytosol (HMDB: HMDB0245817)
Extracellular matrix (HMDB: HMDB0245817)

Biofluid or Excreta

Biofluid and excreta (HMDB: HMDB0245817)

Process

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	2.85	ALOGPS
logP	2.79	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Basic)	4.34	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.02 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	55.89 m³·mol⁻¹	ChemAxon
Polarizability	19.43 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]+	137.259	30932474
DeepCCS	[M-H]-	134.695	30932474
DeepCCS	[M-2H]-	170.375	30932474
DeepCCS	[M+Na]+	145.457	30932474
AllCCS	[M+H]+	136.0	32859911
AllCCS	[M+H-H2O]+	131.3	32859911
AllCCS	[M+NH4]+	140.3	32859911
AllCCS	[M+Na]+	141.6	32859911
AllCCS	[M-H]-	137.1	32859911
AllCCS	[M+Na-2H]-	137.4	32859911
AllCCS	[M+HCOO]-	137.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Aminobiphenyl	NC1=CC=CC(=C1)C1=CC=CC=C1	2677.3	Standard polar	33892256
3-Aminobiphenyl	NC1=CC=CC(=C1)C1=CC=CC=C1	1703.7	Standard non polar	33892256
3-Aminobiphenyl	NC1=CC=CC(=C1)C1=CC=CC=C1	1737.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Aminobiphenyl,1TMS,isomer #1	C[Si](C)(C)NC1=CC=CC(C2=CC=CC=C2)=C1	1880.8	Semi standard non polar	33892256
3-Aminobiphenyl,1TMS,isomer #1	C[Si](C)(C)NC1=CC=CC(C2=CC=CC=C2)=C1	1972.0	Standard non polar	33892256
3-Aminobiphenyl,1TMS,isomer #1	C[Si](C)(C)NC1=CC=CC(C2=CC=CC=C2)=C1	2260.5	Standard polar	33892256
3-Aminobiphenyl,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=CC(C2=CC=CC=C2)=C1)[Si](C)(C)C	1851.9	Semi standard non polar	33892256
3-Aminobiphenyl,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=CC(C2=CC=CC=C2)=C1)[Si](C)(C)C	2031.2	Standard non polar	33892256
3-Aminobiphenyl,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=CC(C2=CC=CC=C2)=C1)[Si](C)(C)C	2206.1	Standard polar	33892256
3-Aminobiphenyl,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=CC(C2=CC=CC=C2)=C1	2100.4	Semi standard non polar	33892256
3-Aminobiphenyl,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=CC(C2=CC=CC=C2)=C1	2163.5	Standard non polar	33892256
3-Aminobiphenyl,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=CC(C2=CC=CC=C2)=C1	2412.0	Standard polar	33892256
3-Aminobiphenyl,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=CC(C2=CC=CC=C2)=C1)[Si](C)(C)C(C)(C)C	2329.7	Semi standard non polar	33892256
3-Aminobiphenyl,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=CC(C2=CC=CC=C2)=C1)[Si](C)(C)C(C)(C)C	2467.8	Standard non polar	33892256
3-Aminobiphenyl,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=CC(C2=CC=CC=C2)=C1)[Si](C)(C)C(C)(C)C	2406.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Aminobiphenyl GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-1900000000-eefc9d3748d3a45b9e53	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Aminobiphenyl 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 - 3-Aminobiphenyl 10V, Positive-QTOF	splash10-00di-0900000000-41dec8c22ce8df936ffd	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Aminobiphenyl 20V, Positive-QTOF	splash10-00di-0900000000-b50fac70772ced3d0211	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Aminobiphenyl 40V, Positive-QTOF	splash10-0ufu-3900000000-aa21514c4b0e0b2e4a74	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Aminobiphenyl 10V, Negative-QTOF	splash10-014i-0900000000-f6225dee4453c17fce79	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Aminobiphenyl 20V, Negative-QTOF	splash10-014i-0900000000-facff158d936485e473f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Aminobiphenyl 40V, Negative-QTOF	splash10-014i-2900000000-9b44b7354e812f83bf05	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Aminobiphenyl 10V, Positive-QTOF	splash10-00di-0900000000-f04809ed8d3ffdb9e395	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Aminobiphenyl 20V, Positive-QTOF	splash10-00di-0900000000-f04809ed8d3ffdb9e395	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Aminobiphenyl 40V, Positive-QTOF	splash10-0f96-0900000000-8cd7851b79483bb4a03d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Aminobiphenyl 10V, Negative-QTOF	splash10-014i-0900000000-c8884063706b25aca801	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Aminobiphenyl 20V, Negative-QTOF	splash10-014i-0900000000-c8884063706b25aca801	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Aminobiphenyl 40V, Negative-QTOF	splash10-014i-0900000000-fab6b85ce05246043909	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

15848

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

3-Aminobiphenyl

METLIN ID

Not Available

PubChem Compound

16717

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-Aminobiphenyl (HMDB0245817)

MOL for HMDB0245817 (3-Aminobiphenyl)

3D MOL for HMDB0245817 (3-Aminobiphenyl)

3D SDF for HMDB0245817 (3-Aminobiphenyl)

3D-SDF for HMDB0245817 (3-Aminobiphenyl)

PDB for HMDB0245817 (3-Aminobiphenyl)

3D PDB for HMDB0245817 (3-Aminobiphenyl)

SMILES for HMDB0245817 (3-Aminobiphenyl)

INCHI for HMDB0245817 (3-Aminobiphenyl)

Structure for HMDB0245817 (3-Aminobiphenyl)

3D Structure for HMDB0245817 (3-Aminobiphenyl)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra