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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 05:40:02 UTC

Update Date

2021-09-23 05:40:02 UTC

HMDB ID

HMDB0302010

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3,3'-Dihydroxy-4,5-dimethoxybibenzyl

Description

3,3'-dihydroxy-4,5-dimethoxybibenzyl is a member of the class of compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. 3,3'-dihydroxy-4,5-dimethoxybibenzyl is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 3,3'-dihydroxy-4,5-dimethoxybibenzyl can be found in black crowberry, which makes 3,3'-dihydroxy-4,5-dimethoxybibenzyl a potential biomarker for the consumption of this food product.

Structure

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

HMDB0302010
     RDKit          3D
3,3'-Dihydroxy-4,5-dimethoxybibenzyl
 36 39  0  0  0  0  0  0  0  0999 V2000
    6.0831   -0.5626    2.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807   -0.2697    1.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5096    0.0679   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5814    0.3414   -1.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2168    0.2727   -0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764   -0.0626    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3471   -0.1232    0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571   -0.4349    1.7494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5486   -0.3677    1.5369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086   -0.0298    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0369    0.1825   -0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648    0.5435   -1.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0580    0.7604   -2.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2910    0.6162   -2.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4009    0.2560   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6537    0.1112   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8315   -0.2379    1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7157   -0.4533    1.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4271   -0.3198    1.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2806    0.0383    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    0.1119   -0.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180   -0.3306    1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0642   -0.7792    1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7414   -1.4535    2.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1177    0.2958    2.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5628    0.1103   -0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492    0.6016   -2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418    0.4968   -1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9861    0.6541   -2.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234    1.0359   -3.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1803    0.7790   -2.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5045    0.2973   -0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8454   -0.3282    1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -0.7305    3.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5816   -0.4914    2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4280   -0.5977    2.2778 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
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 10 21  1  0
  6 22  2  0
 22  2  1  0
 21  7  1  0
 20 11  1  0
 20 15  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 22 36  1  0
M  END


  Mrv0541 02241221022D          

 22 25  0  0  0  0            999 V2000
    4.4522   -4.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318   -4.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962   -5.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -5.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -5.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -4.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.9599    0.0000 N   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
    2.0964   -2.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    0.7145   -0.4125    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
    2.1434   -0.4125    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
    3.5724   -0.4125    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   -1.6500    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302010

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=CC(=C1)C1=NN=C(O1)C1=CC=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H14N2O/c1-13-6-4-9-15(12-13)18-20-21-19(22-18)17-11-5-8-14-7-2-3-10-16(14)17/h2-12H,1H3

> <INCHI_KEY>
VLEVIOBDMUPMGI-UHFFFAOYSA-N

> <FORMULA>
C19H14N2O

> <MOLECULAR_WEIGHT>
286.3273

> <EXACT_MASS>
286.11061308

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.1294182604746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-methylphenyl)-5-(naphthalen-1-yl)-1,3,4-oxadiazole

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
4.507124185

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4911136116580344

> <JCHEM_POLAR_SURFACE_AREA>
38.92

> <JCHEM_REFRACTIVITY>
108.6782

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-methylphenyl)-5-(naphthalen-1-yl)-1,3,4-oxadiazole

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0302010
     RDKit          3D
3,3'-Dihydroxy-4,5-dimethoxybibenzyl
 36 39  0  0  0  0  0  0  0  0999 V2000
    6.0831   -0.5626    2.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807   -0.2697    1.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5096    0.0679   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5814    0.3414   -1.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2168    0.2727   -0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764   -0.0626    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3471   -0.1232    0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571   -0.4349    1.7494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5486   -0.3677    1.5369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086   -0.0298    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0369    0.1825   -0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648    0.5435   -1.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0580    0.7604   -2.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2910    0.6162   -2.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4009    0.2560   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6537    0.1112   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8315   -0.2379    1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7157   -0.4533    1.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4271   -0.3198    1.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2806    0.0383    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    0.1119   -0.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180   -0.3306    1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0642   -0.7792    1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7414   -1.4535    2.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1177    0.2958    2.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5628    0.1103   -0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492    0.6016   -2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418    0.4968   -1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9861    0.6541   -2.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234    1.0359   -3.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1803    0.7790   -2.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5045    0.2973   -0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8454   -0.3282    1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -0.7305    3.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5816   -0.4914    2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4280   -0.5977    2.2778 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
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 10 21  1  0
  6 22  2  0
 22  2  1  0
 21  7  1  0
 20 11  1  0
 20 15  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 22 36  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       8.311  -9.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.779  -9.321   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.153 -10.728   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.621 -10.888   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.716  -9.643   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.343  -8.236   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.874  -8.075   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.437  -6.990   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.897  -6.990   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       1.421  -5.525   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.913  -5.525   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    8                                                       
CONECT   13   11   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   13                                                  
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

COMPND    HMDB0302010
HETATM    1  C1  UNL     1       6.083  -0.563   2.070  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.081  -0.270   1.009  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.510   0.068  -0.261  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.581   0.341  -1.252  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.217   0.273  -0.957  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.776  -0.063   0.304  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.347  -0.123   0.572  1.00  0.00           C  
HETATM    8  N1  UNL     1       0.757  -0.435   1.749  1.00  0.00           N  
HETATM    9  N2  UNL     1      -0.549  -0.368   1.537  1.00  0.00           N  
HETATM   10  C8  UNL     1      -0.809  -0.030   0.286  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.037   0.183  -0.469  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.965   0.544  -1.815  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.058   0.760  -2.591  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.291   0.616  -2.018  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.401   0.256  -0.674  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.654   0.111  -0.098  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.831  -0.238   1.207  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.716  -0.453   1.977  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.427  -0.320   1.442  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.281   0.038   0.105  1.00  0.00           C  
HETATM   21  O1  UNL     1       0.395   0.112  -0.276  1.00  0.00           O  
HETATM   22  C19 UNL     1       3.718  -0.331   1.275  1.00  0.00           C  
HETATM   23  H1  UNL     1       7.064  -0.779   1.599  1.00  0.00           H  
HETATM   24  H2  UNL     1       5.741  -1.454   2.608  1.00  0.00           H  
HETATM   25  H3  UNL     1       6.118   0.296   2.764  1.00  0.00           H  
HETATM   26  H4  UNL     1       6.563   0.110  -0.449  1.00  0.00           H  
HETATM   27  H5  UNL     1       4.949   0.602  -2.231  1.00  0.00           H  
HETATM   28  H6  UNL     1       2.542   0.497  -1.771  1.00  0.00           H  
HETATM   29  H7  UNL     1      -0.986   0.654  -2.255  1.00  0.00           H  
HETATM   30  H8  UNL     1      -2.923   1.036  -3.621  1.00  0.00           H  
HETATM   31  H9  UNL     1      -5.180   0.779  -2.599  1.00  0.00           H  
HETATM   32  H10 UNL     1      -6.504   0.297  -0.766  1.00  0.00           H  
HETATM   33  H11 UNL     1      -6.845  -0.328   1.573  1.00  0.00           H  
HETATM   34  H12 UNL     1      -4.832  -0.730   3.012  1.00  0.00           H  
HETATM   35  H13 UNL     1      -2.582  -0.491   2.057  1.00  0.00           H  
HETATM   36  H14 UNL     1       3.428  -0.598   2.278  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    3   22
CONECT    3    4   26
CONECT    4    5    5   27
CONECT    5    6   28
CONECT    6    7   22   22
CONECT    7    8    8   21
CONECT    8    9
CONECT    9   10   10
CONECT   10   11   21
CONECT   11   12   12   20
CONECT   12   13   29
CONECT   13   14   14   30
CONECT   14   15   31
CONECT   15   16   16   20
CONECT   16   17   32
CONECT   17   18   18   33
CONECT   18   19   34
CONECT   19   20   20   35
CONECT   22   36
END

HMDB0302010
     RDKit          3D
3,3'-Dihydroxy-4,5-dimethoxybibenzyl
 36 39  0  0  0  0  0  0  0  0999 V2000
    6.0831   -0.5626    2.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807   -0.2697    1.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5096    0.0679   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5814    0.3414   -1.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2168    0.2727   -0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764   -0.0626    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3471   -0.1232    0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571   -0.4349    1.7494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5486   -0.3677    1.5369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086   -0.0298    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0369    0.1825   -0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648    0.5435   -1.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0580    0.7604   -2.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2910    0.6162   -2.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4009    0.2560   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6537    0.1112   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8315   -0.2379    1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7157   -0.4533    1.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4271   -0.3198    1.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2806    0.0383    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    0.1119   -0.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180   -0.3306    1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0642   -0.7792    1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7414   -1.4535    2.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1177    0.2958    2.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5628    0.1103   -0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492    0.6016   -2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418    0.4968   -1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9861    0.6541   -2.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234    1.0359   -3.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1803    0.7790   -2.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5045    0.2973   -0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8454   -0.3282    1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -0.7305    3.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5816   -0.4914    2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4280   -0.5977    2.2778 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
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 10 21  1  0
  6 22  2  0
 22  2  1  0
 21  7  1  0
 20 11  1  0
 20 15  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 22 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₁₄N₂O

Average Molecular Weight

286.3273

Monoisotopic Molecular Weight

286.11061308

IUPAC Name

2-(3-methylphenyl)-5-(naphthalen-1-yl)-1,3,4-oxadiazole

Traditional Name

2-(3-methylphenyl)-5-(naphthalen-1-yl)-1,3,4-oxadiazole

CAS Registry Number

Not Available

SMILES

CC1=CC=CC(=C1)C1=NN=C(O1)C1=CC=CC2=CC=CC=C12

InChI Identifier

InChI=1S/C19H14N2O/c1-13-6-4-9-15(12-13)18-20-21-19(22-18)17-11-5-8-14-7-2-3-10-16(14)17/h2-12H,1H3

InChI Key

VLEVIOBDMUPMGI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Toluene
Monocyclic benzene moiety
Heteroaromatic compound
1,3,4-oxadiazole
Oxadiazole
Azole
Oxacycle
Azacycle
Organoheterocyclic compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Black crowberry (FooDB: FOOD00075)

Process

Not Available

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	4.76	ALOGPS
logP	4.51	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.92 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	108.68 m³·mol⁻¹	ChemAxon
Polarizability	32.13 Å³	ChemAxon
Number of Rings	4	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
AllCCS	[M+H]+	168.006	32859911
AllCCS	[M+H-H2O]+	164.396	32859911
AllCCS	[M+Na]+	172.319	32859911
AllCCS	[M+NH4]+	171.356	32859911
AllCCS	[M-H]-	171.555	32859911
AllCCS	[M+Na-2H]-	170.137	32859911
AllCCS	[M+HCOO]-	168.711	32859911
DeepCCS	[M-2H]-	196.442	30932474
DeepCCS	[M+Na]+	172.007	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Dihydroxy-4,5-dimethoxybibenzyl 10V, Positive-QTOF	splash10-000i-0090000000-9720579f150e822b7a89	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Dihydroxy-4,5-dimethoxybibenzyl 20V, Positive-QTOF	splash10-000i-0090000000-26b2eb2d64cd62f8860e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Dihydroxy-4,5-dimethoxybibenzyl 40V, Positive-QTOF	splash10-014r-9060000000-e7ced14cd8703b9d2ae5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Dihydroxy-4,5-dimethoxybibenzyl 10V, Negative-QTOF	splash10-000i-0090000000-f0f519fc63e26024a112	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Dihydroxy-4,5-dimethoxybibenzyl 20V, Negative-QTOF	splash10-000i-0090000000-99793527c5571274b8eb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Dihydroxy-4,5-dimethoxybibenzyl 40V, Negative-QTOF	splash10-00kr-1390000000-fb9c664e789d6ad0c227	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Dihydroxy-4,5-dimethoxybibenzyl 10V, Positive-QTOF	splash10-000i-0090000000-df8e36ccf6895fc93610	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Dihydroxy-4,5-dimethoxybibenzyl 20V, Positive-QTOF	splash10-000i-0090000000-df8e36ccf6895fc93610	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Dihydroxy-4,5-dimethoxybibenzyl 40V, Positive-QTOF	splash10-0006-7980000000-2c970ad7fea32d7fb059	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Dihydroxy-4,5-dimethoxybibenzyl 10V, Negative-QTOF	splash10-000i-0090000000-4c17599b7c9e90a9334f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Dihydroxy-4,5-dimethoxybibenzyl 20V, Negative-QTOF	splash10-000i-0090000000-4c17599b7c9e90a9334f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Dihydroxy-4,5-dimethoxybibenzyl 40V, Negative-QTOF	splash10-001r-0290000000-5e21a838061757a6f8c1	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB001741

KNApSAcK ID

Not Available

Chemspider ID

228037

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Not Available

Showing metabocard for 3,3'-Dihydroxy-4,5-dimethoxybibenzyl (HMDB0302010)

MOL for HMDB0302010 (3,3'-Dihydroxy-4,5-dimethoxybibenzyl)

3D MOL for HMDB0302010 (3,3'-Dihydroxy-4,5-dimethoxybibenzyl)

3D SDF for HMDB0302010 (3,3'-Dihydroxy-4,5-dimethoxybibenzyl)

3D-SDF for HMDB0302010 (3,3'-Dihydroxy-4,5-dimethoxybibenzyl)

PDB for HMDB0302010 (3,3'-Dihydroxy-4,5-dimethoxybibenzyl)

3D PDB for HMDB0302010 (3,3'-Dihydroxy-4,5-dimethoxybibenzyl)

SMILES for HMDB0302010 (3,3'-Dihydroxy-4,5-dimethoxybibenzyl)

INCHI for HMDB0302010 (3,3'-Dihydroxy-4,5-dimethoxybibenzyl)

Structure for HMDB0302010 (3,3'-Dihydroxy-4,5-dimethoxybibenzyl)

3D Structure for HMDB0302010 (3,3'-Dihydroxy-4,5-dimethoxybibenzyl)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra