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Showing metabocard for 3-Aminobiphenyl (HMDB0245817)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:52:03 UTC
Update Date2021-09-26 22:54:31 UTC
HMDB IDHMDB0245817
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Aminobiphenyl
Description3-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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245817 (3-Aminobiphenyl)

  Mrv0541 09071422382D          

 13 14  0  0  0  0            999 V2000
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
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3D MOL for HMDB0245817 (3-Aminobiphenyl)

HMDB0245817
     RDKit          3D
3-Aminobiphenyl
 24 25  0  0  0  0  0  0  0  0999 V2000
   -3.5330   -0.2406   -1.6043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6410   -0.0821   -0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1167    0.0908    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2332    0.2424    1.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673    0.2175    1.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662    0.0453    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    0.0196    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079   -0.4871    1.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879   -0.5122    0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220   -0.0369   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9915    0.4679   -1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6438    0.4842   -1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726   -0.1023   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1852   -0.5909   -2.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5463   -0.0199   -1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1825    0.1117    0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5515    0.3792    2.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1927    0.3378    2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5858   -0.8748    1.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -0.8980    1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8830   -0.0442   -0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4036    0.8449   -2.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    0.8825   -1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8755   -0.2347   -1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  2  0
 13  2  1  0
 12  7  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
M  END
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3D SDF for HMDB0245817 (3-Aminobiphenyl)

  Mrv0541 09071422382D          

 13 14  0  0  0  0            999 V2000
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245817

> <DATABASE_NAME>
hmdb

> <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

> <FORMULA>
C12H11N

> <MOLECULAR_WEIGHT>
169.2224

> <EXACT_MASS>
169.089149357

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.430298993566623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-phenylaniline

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.7915452239999996

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.336752135969589

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
55.89460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-phenylaniline

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0245817 (3-Aminobiphenyl)

HMDB0245817
     RDKit          3D
3-Aminobiphenyl
 24 25  0  0  0  0  0  0  0  0999 V2000
   -3.5330   -0.2406   -1.6043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6410   -0.0821   -0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1167    0.0908    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2332    0.2424    1.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673    0.2175    1.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662    0.0453    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    0.0196    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079   -0.4871    1.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879   -0.5122    0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220   -0.0369   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9915    0.4679   -1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6438    0.4842   -1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726   -0.1023   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1852   -0.5909   -2.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5463   -0.0199   -1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1825    0.1117    0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5515    0.3792    2.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1927    0.3378    2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5858   -0.8748    1.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -0.8980    1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8830   -0.0442   -0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4036    0.8449   -2.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    0.8825   -1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8755   -0.2347   -1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  2  0
 13  2  1  0
 12  7  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
M  END
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PDB for HMDB0245817 (3-Aminobiphenyl)

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
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3D PDB for HMDB0245817 (3-Aminobiphenyl)

COMPND    HMDB0245817
HETATM    1  N1  UNL     1      -3.533  -0.241  -1.604  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.641  -0.082  -0.508  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.117   0.091   0.772  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.233   0.242   1.829  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.867   0.217   1.581  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.366   0.045   0.304  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.072   0.020   0.064  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.908  -0.487   1.036  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.288  -0.512   0.809  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.822  -0.037  -0.374  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.992   0.468  -1.342  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.644   0.484  -1.101  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.273  -0.102  -0.724  1.00  0.00           C  
HETATM   14  H1  UNL     1      -3.185  -0.591  -2.528  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.546  -0.020  -1.540  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.182   0.112   0.985  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.551   0.379   2.849  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.193   0.338   2.414  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.586  -0.875   1.976  1.00  0.00           H  
HETATM   20  H7  UNL     1       3.971  -0.898   1.540  1.00  0.00           H  
HETATM   21  H8  UNL     1       4.883  -0.044  -0.578  1.00  0.00           H  
HETATM   22  H9  UNL     1       3.404   0.845  -2.276  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.995   0.883  -1.863  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.875  -0.235  -1.719  1.00  0.00           H  
CONECT    1    2   14   15
CONECT    2    3    3   13
CONECT    3    4   16
CONECT    4    5    5   17
CONECT    5    6   18
CONECT    6    7   13   13
CONECT    7    8    8   12
CONECT    8    9   19
CONECT    9   10   10   20
CONECT   10   11   21
CONECT   11   12   12   22
CONECT   12   23
CONECT   13   24
END
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SMILES for HMDB0245817 (3-Aminobiphenyl)

NC1=CC=CC(=C1)C1=CC=CC=C1
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INCHI for HMDB0245817 (3-Aminobiphenyl)

InChI=1S/C12H11N/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,13H2
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC12H11N
Average Molecular Weight169.2224
Monoisotopic Molecular Weight169.089149357
IUPAC Name3-phenylaniline
Traditional Name3-phenylaniline
CAS Registry NumberNot 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 KeyMUNOBADFTHUUFG-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentBiphenyls 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 FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID15848
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link3-Aminobiphenyl
METLIN IDNot Available
PubChem Compound16717
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]