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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:53:45 UTC

Update Date

2022-03-07 02:55:49 UTC

HMDB ID

HMDB0038571

Secondary Accession Numbers

HMDB38571

Metabolite Identification

Common Name

Methylhalfordinol

Description

Methylhalfordinol belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group. Methylhalfordinol has been detected, but not quantified in, fruits. This could make methylhalfordinol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Methylhalfordinol.

Structure

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

HMDB0038571
     RDKit          3D
Methylhalfordinol
 31 33  0  0  0  0  0  0  0  0999 V2000
   -6.2333    0.6078    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1445    1.3993    0.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8452    0.9282    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406    1.6393    0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381    1.1718    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299   -0.0491   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1226   -0.5846   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091   -1.7947   -0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7594   -1.8734   -0.8996 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682   -0.7698   -0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813   -0.4710   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    0.7100    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4067    0.9779    0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3140    0.0329    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9472   -1.1196   -0.3708 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6400   -1.3718   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2464   -0.0322    0.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409   -0.7649   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6248   -0.2924   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2357   -0.3981    0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1852    1.1181    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1821    0.4242   -1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8974    2.6032    1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805    1.7424    0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803   -2.5247   -1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114    1.4445    0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7220    1.8940    1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3857    0.2417    0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3596   -2.3133   -1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1762   -1.7243   -0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4959   -0.8516   -0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10 17  1  0
  6 18  1  0
 18 19  2  0
 19  3  1  0
 17  7  1  0
 16 11  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
  8 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 16 29  1  0
 18 30  1  0
 19 31  1  0
M  END


  Mrv0541 05061310322D          

 19 21  0  0  0  0            999 V2000
   -2.0367    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -0.2280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  3  1  0  0  0  0
 12  9  2  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 17 15  2  0  0  0  0
 18  1  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038571

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1=CN=C(O1)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12N2O2/c1-18-13-6-4-11(5-7-13)14-10-17-15(19-14)12-3-2-8-16-9-12/h2-10H,1H3

> <INCHI_KEY>
LHPXYPROPRFEQE-UHFFFAOYSA-N

> <FORMULA>
C15H12N2O2

> <MOLECULAR_WEIGHT>
252.268

> <EXACT_MASS>
252.089877638

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.301929406742914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridine

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.131790243

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.7166962830699277

> <JCHEM_POLAR_SURFACE_AREA>
48.150000000000006

> <JCHEM_REFRACTIVITY>
81.18900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038571
     RDKit          3D
Methylhalfordinol
 31 33  0  0  0  0  0  0  0  0999 V2000
   -6.2333    0.6078    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1445    1.3993    0.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8452    0.9282    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406    1.6393    0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381    1.1718    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299   -0.0491   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1226   -0.5846   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091   -1.7947   -0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7594   -1.8734   -0.8996 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682   -0.7698   -0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813   -0.4710   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    0.7100    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4067    0.9779    0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3140    0.0329    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9472   -1.1196   -0.3708 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6400   -1.3718   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2464   -0.0322    0.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409   -0.7649   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6248   -0.2924   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2357   -0.3981    0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1852    1.1181    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1821    0.4242   -1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8974    2.6032    1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805    1.7424    0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803   -2.5247   -1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114    1.4445    0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7220    1.8940    1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3857    0.2417    0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3596   -2.3133   -1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1762   -1.7243   -0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4959   -0.8516   -0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10 17  1  0
  6 18  1  0
 18 19  2  0
 19  3  1  0
 17  7  1  0
 16 11  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
  8 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 16 29  1  0
 18 30  1  0
 19 31  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -3.802  11.205   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.422  -1.993   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.517  -0.748   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.135   6.585   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.802   6.585   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.135   8.125   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.802   8.125   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.954  -1.833   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.675   0.820   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.222   3.370   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.468   5.815   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.143   0.659   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.468   8.895   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.468   4.275   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.238   1.905   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -6.580  -0.426   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      -1.698   1.905   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0      -2.468  10.435   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.714   3.370   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2    3    8                                                       
CONECT    3    2   12                                                       
CONECT    4    6   11                                                       
CONECT    5    7   11                                                       
CONECT    6    4   13                                                       
CONECT    7    5   13                                                       
CONECT    8    2   16                                                       
CONECT    9   12   16                                                       
CONECT   10   14   17                                                       
CONECT   11    4    5   14                                                  
CONECT   12    3    9   15                                                  
CONECT   13    6    7   18                                                  
CONECT   14   10   11   19                                                  
CONECT   15   12   17   19                                                  
CONECT   16    8    9                                                       
CONECT   17   10   15                                                       
CONECT   18    1   13                                                       
CONECT   19   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    HMDB0038571
HETATM    1  C1  UNL     1      -6.233   0.608   0.055  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.145   1.399   0.490  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.845   0.928   0.301  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.741   1.639   0.697  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.438   1.172   0.509  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.230  -0.049  -0.094  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.123  -0.585  -0.313  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.409  -1.795  -0.909  1.00  0.00           C  
HETATM    9  N1  UNL     1       1.759  -1.873  -0.900  1.00  0.00           N  
HETATM   10  C8  UNL     1       2.268  -0.770  -0.329  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.681  -0.471  -0.128  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.057   0.710   0.477  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.407   0.978   0.660  1.00  0.00           C  
HETATM   14  C12 UNL     1       6.314   0.033   0.219  1.00  0.00           C  
HETATM   15  N2  UNL     1       5.947  -1.120  -0.371  1.00  0.00           N  
HETATM   16  C13 UNL     1       4.640  -1.372  -0.544  1.00  0.00           C  
HETATM   17  O2  UNL     1       1.246  -0.032   0.004  1.00  0.00           O  
HETATM   18  C14 UNL     1      -2.341  -0.765  -0.492  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.625  -0.292  -0.302  1.00  0.00           C  
HETATM   20  H1  UNL     1      -6.236  -0.398   0.540  1.00  0.00           H  
HETATM   21  H2  UNL     1      -7.185   1.118   0.303  1.00  0.00           H  
HETATM   22  H3  UNL     1      -6.182   0.424  -1.048  1.00  0.00           H  
HETATM   23  H4  UNL     1      -2.897   2.603   1.173  1.00  0.00           H  
HETATM   24  H5  UNL     1      -0.581   1.742   0.826  1.00  0.00           H  
HETATM   25  H6  UNL     1      -0.280  -2.525  -1.299  1.00  0.00           H  
HETATM   26  H7  UNL     1       3.311   1.444   0.818  1.00  0.00           H  
HETATM   27  H8  UNL     1       5.722   1.894   1.130  1.00  0.00           H  
HETATM   28  H9  UNL     1       7.386   0.242   0.363  1.00  0.00           H  
HETATM   29  H10 UNL     1       4.360  -2.313  -1.026  1.00  0.00           H  
HETATM   30  H11 UNL     1      -2.176  -1.724  -0.967  1.00  0.00           H  
HETATM   31  H12 UNL     1      -4.496  -0.852  -0.613  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3
CONECT    3    4    4   19
CONECT    4    5   23
CONECT    5    6    6   24
CONECT    6    7   18
CONECT    7    8    8   17
CONECT    8    9   25
CONECT    9   10   10
CONECT   10   11   17
CONECT   11   12   12   16
CONECT   12   13   26
CONECT   13   14   14   27
CONECT   14   15   28
CONECT   15   16   16
CONECT   16   29
CONECT   18   19   19   30
CONECT   19   31
END

HMDB0038571
     RDKit          3D
Methylhalfordinol
 31 33  0  0  0  0  0  0  0  0999 V2000
   -6.2333    0.6078    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1445    1.3993    0.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8452    0.9282    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406    1.6393    0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381    1.1718    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299   -0.0491   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1226   -0.5846   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091   -1.7947   -0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7594   -1.8734   -0.8996 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682   -0.7698   -0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813   -0.4710   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    0.7100    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4067    0.9779    0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3140    0.0329    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9472   -1.1196   -0.3708 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6400   -1.3718   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2464   -0.0322    0.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409   -0.7649   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6248   -0.2924   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2357   -0.3981    0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1852    1.1181    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1821    0.4242   -1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8974    2.6032    1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805    1.7424    0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803   -2.5247   -1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114    1.4445    0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7220    1.8940    1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3857    0.2417    0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3596   -2.3133   -1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1762   -1.7243   -0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4959   -0.8516   -0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10 17  1  0
  6 18  1  0
 18 19  2  0
 19  3  1  0
 17  7  1  0
 16 11  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
  8 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 16 29  1  0
 18 30  1  0
 19 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(3-Pyridyl)-5-(4-methoxyphenyl)oxazole	HMDB
3-[5-(4-Methoxyphenyl)-2-oxazolyl]pyridine, 9ci	HMDB

Chemical Formula

C₁₅H₁₂N₂O₂

Average Molecular Weight

252.268

Monoisotopic Molecular Weight

252.089877638

IUPAC Name

3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridine

Traditional Name

3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridine

CAS Registry Number

33864-03-8

SMILES

COC1=CC=C(C=C1)C1=CN=C(O1)C1=CN=CC=C1

InChI Identifier

InChI=1S/C15H12N2O2/c1-18-13-6-4-11(5-7-13)14-10-17-15(19-14)12-3-2-8-16-9-12/h2-10H,1H3

InChI Key

LHPXYPROPRFEQE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Oxazoles

Direct Parent

Phenyl-1,3-oxazoles

Alternative Parents

Substituents

Phenyl-1,3-oxazole
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
2,5-disubstituted 1,3-oxazole
Alkyl aryl ether
Monocyclic benzene moiety
Pyridine
Benzenoid
Heteroaromatic compound
Ether
Oxacycle
Azacycle
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038571)
Cell membrane (HMDB: HMDB0038571)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038571)

Source

Exogenous

Exogenous (HMDB: HMDB0038571)

Food

Food (HMDB: HMDB0038571)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0038571)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038571)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	100 - 101 °C	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
Water Solubility	0.12 g/L	ALOGPS
logP	2.72	ALOGPS
logP	2.13	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Basic)	3.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	48.15 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	81.19 m³·mol⁻¹	ChemAxon
Polarizability	27.3 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	160.195	31661259
DarkChem	[M-H]-	162.646	31661259
DeepCCS	[M+H]+	161.546	30932474
DeepCCS	[M-H]-	159.188	30932474
DeepCCS	[M-2H]-	192.074	30932474
DeepCCS	[M+Na]+	167.639	30932474
AllCCS	[M+H]+	159.0	32859911
AllCCS	[M+H-H2O]+	155.1	32859911
AllCCS	[M+NH4]+	162.6	32859911
AllCCS	[M+Na]+	163.7	32859911
AllCCS	[M-H]-	163.3	32859911
AllCCS	[M+Na-2H]-	162.8	32859911
AllCCS	[M+HCOO]-	162.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.66 minutes	32390414
Predicted by Siyang on May 30, 2022	14.8981 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.32 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	24.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1998.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	446.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	192.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	250.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	282.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	548.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	541.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	150.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1288.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	356.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1252.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	417.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	355.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	471.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	573.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	68.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methylhalfordinol	COC1=CC=C(C=C1)C1=CN=C(O1)C1=CN=CC=C1	3546.3	Standard polar	33892256
Methylhalfordinol	COC1=CC=C(C=C1)C1=CN=C(O1)C1=CN=CC=C1	2328.8	Standard non polar	33892256
Methylhalfordinol	COC1=CC=C(C=C1)C1=CN=C(O1)C1=CN=CC=C1	2452.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methylhalfordinol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6t-1940000000-068854ed4bd656e5f4bc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylhalfordinol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylhalfordinol 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methylhalfordinol LC-ESI-qTOF , Positive-QTOF	splash10-0v5i-0369000000-49fefda6aedea749507c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methylhalfordinol , positive-QTOF	splash10-03dr-0490000000-f2d17e2cac1f05e94dbf	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylhalfordinol 10V, Positive-QTOF	splash10-0udi-0090000000-47f23d3e333ca456f41d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylhalfordinol 20V, Positive-QTOF	splash10-0udi-0090000000-049dac1079a6fd243614	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylhalfordinol 40V, Positive-QTOF	splash10-0udj-6890000000-939b7e9e363383c20505	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylhalfordinol 10V, Negative-QTOF	splash10-0udi-0090000000-60d9f231d1fbc856075e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylhalfordinol 20V, Negative-QTOF	splash10-0udi-0090000000-9d63549e5f5f10eb6834	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylhalfordinol 40V, Negative-QTOF	splash10-0fxt-2950000000-ed9ae5a5e47ddf2691c4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylhalfordinol 10V, Negative-QTOF	splash10-0udi-0090000000-229652fa3e4351b39559	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylhalfordinol 20V, Negative-QTOF	splash10-0udi-0090000000-08cb1c5b61a07844e7ab	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylhalfordinol 40V, Negative-QTOF	splash10-0a4i-1790000000-deb94435a6046940644b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylhalfordinol 10V, Positive-QTOF	splash10-0udi-0090000000-2d8e309f77783a76b09d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylhalfordinol 20V, Positive-QTOF	splash10-0udi-0090000000-081513055cb0fcab0bc6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylhalfordinol 40V, Positive-QTOF	splash10-0006-9330000000-48c7774f975a3a72123e	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB017961

KNApSAcK ID

C00057353

Chemspider ID

809295

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

928446

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Methylhalfordinol (HMDB0038571)

MOL for HMDB0038571 (Methylhalfordinol)

3D MOL for HMDB0038571 (Methylhalfordinol)

3D SDF for HMDB0038571 (Methylhalfordinol)

3D-SDF for HMDB0038571 (Methylhalfordinol)

PDB for HMDB0038571 (Methylhalfordinol)

3D PDB for HMDB0038571 (Methylhalfordinol)

SMILES for HMDB0038571 (Methylhalfordinol)

INCHI for HMDB0038571 (Methylhalfordinol)

Structure for HMDB0038571 (Methylhalfordinol)

3D Structure for HMDB0038571 (Methylhalfordinol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra