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Showing metabocard for 2-Biphenylol (HMDB0032582)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 17:50:37 UTC
Update Date2023-02-21 17:22:25 UTC
HMDB IDHMDB0032582
Secondary Accession Numbers
  • HMDB32582
Metabolite Identification
Common Name2-Biphenylol
Description2-Biphenylol is found in lemon. It is an antifungal agent and preservative. 2-Biphenylol is used for post-harvest control of storage disease in apples, citrus fruit, stone fruit, tomatoes, cucumber and peppers through the use of impregnated wrapping materials or by direct application in a wax. 2-Biphenylol is used in food seasonings. Inhibitory to a wider range of moulds than Biphenyl HMJ12-A. The practical way of treatment is to immerse citrus fruit in an alkaline aqueous solution of the parent compound or its Na salt
Structure
Data?1677000145
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032582 (2-Biphenylol)

  Mrv1652307282022162D          

 13 14  0  0  0  0            999 V2000
    0.7145    2.0625    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   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  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032582 (2-Biphenylol)

HMDB0032582
     RDKit          3D
2-Biphenylol
 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.8900   -1.6997    1.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781   -0.6946    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484   -0.5774    0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675    0.4380    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6735    1.2872   -0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013    1.1532   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6661    0.1587    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7800    0.0052    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5768    1.1368    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548    1.0610    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5802   -0.1586    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848   -1.2891   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069   -1.2070   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4409   -2.3712    2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5194   -1.2272    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5330    0.5617   -0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746    2.1011   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852    1.8352   -1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    2.1165    0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679    1.9468    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6631   -0.2224    0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107   -2.2432   -0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262   -2.1108   -0.1843 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7  2  1  0
 13  8  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
M  END
Download

3D SDF for HMDB0032582 (2-Biphenylol)

  Mrv1652307282022162D          

 13 14  0  0  0  0            999 V2000
    0.7145    2.0625    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   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  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032582

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=CC=C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H

> <INCHI_KEY>
LLEMOWNGBBNAJR-UHFFFAOYSA-N

> <FORMULA>
C12H10O

> <MOLECULAR_WEIGHT>
170.2072

> <EXACT_MASS>
170.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.74849701884903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[1,1'-biphenyl]-2-ol

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.3169058563333325

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.694701154115933

> <JCHEM_PKA_STRONGEST_BASIC>
-5.581792442774259

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
53.17510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
o-phenylphenol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032582 (2-Biphenylol)

HMDB0032582
     RDKit          3D
2-Biphenylol
 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.8900   -1.6997    1.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781   -0.6946    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484   -0.5774    0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675    0.4380    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6735    1.2872   -0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013    1.1532   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6661    0.1587    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7800    0.0052    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5768    1.1368    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548    1.0610    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5802   -0.1586    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848   -1.2891   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069   -1.2070   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4409   -2.3712    2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5194   -1.2272    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5330    0.5617   -0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746    2.1011   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852    1.8352   -1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    2.1165    0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679    1.9468    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6631   -0.2224    0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107   -2.2432   -0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262   -2.1108   -0.1843 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7  2  1  0
 13  8  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
M  END
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PDB for HMDB0032582 (2-Biphenylol)

HEADER    PROTEIN                                 28-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-JUL-20         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    7                                                       
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   10                                                       
CONECT    8    4   11                                                       
CONECT    9    5   12                                                       
CONECT   10    6    7   11                                                  
CONECT   11    8   10   12                                                  
CONECT   12    9   11   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 HMDB0032582 (2-Biphenylol)

COMPND    HMDB0032582
HETATM    1  O1  UNL     1      -0.890  -1.700   1.491  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.478  -0.695   0.755  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.848  -0.577   0.747  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.468   0.438   0.005  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.674   1.287  -0.693  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.301   1.153  -0.672  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.666   0.159   0.053  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.780   0.005   0.085  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.577   1.137   0.258  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.955   1.061   0.297  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.580  -0.159   0.163  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.785  -1.289  -0.010  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.407  -1.207  -0.048  1.00  0.00           C  
HETATM   14  H1  UNL     1      -1.441  -2.371   2.039  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.519  -1.227   1.285  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.533   0.562  -0.027  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.075   2.101  -1.294  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.685   1.835  -1.232  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.127   2.116   0.367  1.00  0.00           H  
HETATM   20  H7  UNL     1       3.568   1.947   0.432  1.00  0.00           H  
HETATM   21  H8  UNL     1       4.663  -0.222   0.194  1.00  0.00           H  
HETATM   22  H9  UNL     1       3.311  -2.243  -0.113  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.826  -2.111  -0.184  1.00  0.00           H  
CONECT    1    2   14
CONECT    2    3    3    7
CONECT    3    4   15
CONECT    4    5    5   16
CONECT    5    6   17
CONECT    6    7    7   18
CONECT    7    8
CONECT    8    9    9   13
CONECT    9   10   19
CONECT   10   11   11   20
CONECT   11   12   21
CONECT   12   13   13   22
CONECT   13   23
END
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SMILES for HMDB0032582 (2-Biphenylol)

OC1=CC=CC=C1C1=CC=CC=C1
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INCHI for HMDB0032582 (2-Biphenylol)

InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC12H10O
Average Molecular Weight170.2072
Monoisotopic Molecular Weight170.073164942
IUPAC Name[1,1'-biphenyl]-2-ol
Traditional Nameo-phenylphenol
CAS Registry Number90-43-7
SMILES
OC1=CC=CC=C1C1=CC=CC=C1
InChI Identifier
InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H
InChI KeyLLEMOWNGBBNAJR-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
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Environmental roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point56 °CNot Available
Boiling Point282.00 to 285.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.7 mg/mL at 25 °CNot Available
LogP3.09Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected and Quantified0.0000870 (0.0000731-0.000104) umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal
    • National Health a...
 details
UrineDetected and Quantified0.000145 (0.000126-0.000169) umol/mmol creatinineChildren (1-13 years old)Not SpecifiedNormal
    • National Health a...
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010519
KNApSAcK IDNot Available
Chemspider ID13839012
KEGG Compound IDC02499
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBiphenyl-2-ol
METLIN IDNot Available
PubChem Compound7017
PDB IDNot Available
ChEBI ID17043
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1099421
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References