Showing metabocard for Biphenyl (MMDBc0047668)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:36:53 UTC
Update Date2024-09-28 00:08:59 UTC
Metabolite IDMMDBc0047668
Metabolite Identification
Common NameBiphenyl
DescriptionBiphenyl 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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9228020b68>


  Mrv1652305271900042D          

 12 13  0  0  0  0            999 V2000
    0.7145    3.7125    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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f9228020b68>

HMDB0034437
     RDKit          3D
Biphenyl
 22 23  0  0  0  0  0  0  0  0999 V2000
    3.4841    0.2055    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8690   -0.7447   -0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974   -0.8070   -0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455    0.0526    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133   -0.0408   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613    0.2867    1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8397    0.1938    1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319   -0.2188   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7932   -0.5454   -1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057   -0.4524   -1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4041    0.9881    0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7870    1.0975    0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5705    0.2851    0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4422   -1.4359   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660   -1.5356   -1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9485    0.6105    2.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4355    0.4455    1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6112   -0.2965   -0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3068   -0.8712   -2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371   -0.7066   -1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240    1.6608    1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2943    1.8288    1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  2  0
 12  1  1  0
 10  5  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f9228020b68>


  Mrv1652305271900042D          

 12 13  0  0  0  0            999 V2000
    0.7145    3.7125    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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047668

> <DATABASE_NAME>
MIME

> <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

> <FORMULA>
C12H10

> <MOLECULAR_WEIGHT>
154.2078

> <EXACT_MASS>
154.07825032

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.95513829632258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1'-biphenyl

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
3.620471178

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
51.19420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diphenyl

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f9228020b68>

HMDB0034437
     RDKit          3D
Biphenyl
 22 23  0  0  0  0  0  0  0  0999 V2000
    3.4841    0.2055    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8690   -0.7447   -0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974   -0.8070   -0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455    0.0526    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133   -0.0408   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613    0.2867    1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8397    0.1938    1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319   -0.2188   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7932   -0.5454   -1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057   -0.4524   -1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4041    0.9881    0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7870    1.0975    0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5705    0.2851    0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4422   -1.4359   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660   -1.5356   -1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9485    0.6105    2.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4355    0.4455    1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6112   -0.2965   -0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3068   -0.8712   -2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371   -0.7066   -1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240    1.6608    1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2943    1.8288    1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  2  0
 12  1  1  0
 10  5  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
M  END
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PDB for #<Metabolite:0x00007f9228020b68>

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
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3D PDB for #<Metabolite:0x00007f9228020b68>

COMPND    HMDB0034437
HETATM    1  C1  UNL     1       3.484   0.206   0.028  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.869  -0.745  -0.759  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.497  -0.807  -0.754  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.746   0.053   0.014  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.713  -0.041  -0.005  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.461   0.287   1.120  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.840   0.194   1.088  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.532  -0.219  -0.035  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.793  -0.545  -1.155  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.406  -0.452  -1.124  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.404   0.988   0.786  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.787   1.098   0.821  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.571   0.285   0.050  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.442  -1.436  -1.375  1.00  0.00           H  
HETATM   15  H3  UNL     1       0.966  -1.536  -1.355  1.00  0.00           H  
HETATM   16  H4  UNL     1      -0.948   0.610   2.008  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.435   0.445   1.955  1.00  0.00           H  
HETATM   18  H6  UNL     1      -4.611  -0.296  -0.075  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.307  -0.871  -2.047  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.837  -0.707  -1.996  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.824   1.661   1.386  1.00  0.00           H  
HETATM   22  H10 UNL     1       3.294   1.829   1.424  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3   14
CONECT    3    4    4   15
CONECT    4    5   11
CONECT    5    6    6   10
CONECT    6    7   16
CONECT    7    8    8   17
CONECT    8    9   18
CONECT    9   10   10   19
CONECT   10   20
CONECT   11   12   12   21
CONECT   12   22
END
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SMILES for #<Metabolite:0x00007f9228020b68>

C1=CC=C(C=C1)C1=CC=CC=C1
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INCHI for #<Metabolite:0x00007f9228020b68>

InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H
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Synonyms
ValueSource
1,1'-BiphenylChEBI
1,1'-DiphenylChEBI
e230ChEBI
PhenylbenzeneChEBI
DiphenylMeSH
Diphenyl, 14C-labeledMeSH
1, 1'-DiphenylHMDB
1,1'-Biphenyl, 9ciHMDB
1,1'-Biphenyl, butenylatedHMDB
1,1-BiphenylHMDB
Aromatic hydrocarbons, biphenyl-richHMDB
BibenzeneHMDB
Biphenyl-ul-14CHMDB
BNLHMDB
Butenylated 1,1'-biphenylHMDB
Carolid alHMDB
FEMA 3129HMDB
LemoneneHMDB
Phenador-XHMDB
PHPHHMDB
Tetrosin lyHMDB
XeneneHMDB
Molecular FormulaC12H10
Average Mass154.2078
Monoisotopic Mass154.07825032
IUPAC Name1,1'-biphenyl
Traditional Namediphenyl
CAS Registry NumberNot 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 KeyZUOUZKKEUPVFJK-UHFFFAOYSA-N