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Showing metabocard for 2-[2-(3-Methoxyphenyl)ethynyl]-6-methylpyridine (HMDB0254278)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 13:29:13 UTC
Update Date2021-09-26 23:08:10 UTC
HMDB IDHMDB0254278
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-[2-(3-Methoxyphenyl)ethynyl]-6-methylpyridine
Description2-[2-(3-Methoxyphenyl)ethynyl]-6-methylpyridine belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Based on a literature review very few articles have been published on 2-[2-(3-Methoxyphenyl)ethynyl]-6-methylpyridine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[2-(3-methoxyphenyl)ethynyl]-6-methylpyridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[2-(3-Methoxyphenyl)ethynyl]-6-methylpyridine 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 HMDB0254278 (2-[2-(3-Methoxyphenyl)ethynyl]-6-methylpyridine)


  Mrv1652309112115292D          

 17 18  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
    0.7145   -2.8875    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   -4.1250    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   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 N   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
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    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  3  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
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
Download

3D MOL for HMDB0254278 (2-[2-(3-Methoxyphenyl)ethynyl]-6-methylpyridine)

HMDB0254278
     RDKit          3D
2-[2-(3-Methoxyphenyl)ethynyl]-6-methylpyridine
 30 31  0  0  0  0  0  0  0  0999 V2000
    5.7597    2.0764   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3334    1.9917   -0.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7198    0.7481   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4007   -0.4317   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7559   -1.6448   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832   -1.6471   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6408   -0.4664   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037   -0.4883   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101   -0.5221   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536   -0.5730   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126   -1.7490   -0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4893   -1.8286   -0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2016   -0.6922   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5405    0.4687   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3837    1.6455    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    0.4847    0.0314 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3359    0.7065   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0773    3.0993   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1078    1.3631   -1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1478    1.7390    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4895   -0.3836   -0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2710   -2.5822   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8128   -2.5795   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364   -2.6298   -0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0274   -2.7241   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2989   -0.7142   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1412    1.2886    1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8361    2.4683    0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9775    1.9513   -0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7700    1.6255   -0.3557 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  1  0
  8  9  3  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  7 17  2  0
 17  3  1  0
 16 10  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 15 27  1  0
 15 28  1  0
 15 29  1  0
 17 30  1  0
M  END
Download

3D SDF for HMDB0254278 (2-[2-(3-Methoxyphenyl)ethynyl]-6-methylpyridine)


  Mrv1652309112115292D          

 17 18  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
    0.7145   -2.8875    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   -4.1250    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   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 N   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
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    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  3  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
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254278

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC(=C1)C#CC1=NC(C)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H13NO/c1-12-5-3-7-14(16-12)10-9-13-6-4-8-15(11-13)17-2/h3-8,11H,1-2H3

> <INCHI_KEY>
STDHINPODVHROK-UHFFFAOYSA-N

> <FORMULA>
C15H13NO

> <MOLECULAR_WEIGHT>
223.275

> <EXACT_MASS>
223.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
25.813145805303705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(3-methoxyphenyl)ethynyl]-6-methylpyridine

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
3.236191974666667

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.7557511616489165

> <JCHEM_POLAR_SURFACE_AREA>
22.12

> <JCHEM_REFRACTIVITY>
62.42040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(3-methoxyphenyl)ethynyl]-6-methylpyridine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0254278 (2-[2-(3-Methoxyphenyl)ethynyl]-6-methylpyridine)

HMDB0254278
     RDKit          3D
2-[2-(3-Methoxyphenyl)ethynyl]-6-methylpyridine
 30 31  0  0  0  0  0  0  0  0999 V2000
    5.7597    2.0764   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3334    1.9917   -0.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7198    0.7481   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4007   -0.4317   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7559   -1.6448   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832   -1.6471   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6408   -0.4664   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037   -0.4883   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101   -0.5221   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536   -0.5730   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126   -1.7490   -0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4893   -1.8286   -0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2016   -0.6922   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5405    0.4687   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3837    1.6455    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    0.4847    0.0314 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3359    0.7065   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0773    3.0993   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1078    1.3631   -1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1478    1.7390    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4895   -0.3836   -0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2710   -2.5822   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8128   -2.5795   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364   -2.6298   -0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0274   -2.7241   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2989   -0.7142   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1412    1.2886    1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8361    2.4683    0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9775    1.9513   -0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7700    1.6255   -0.3557 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  1  0
  8  9  3  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  7 17  2  0
 17  3  1  0
 16 10  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 15 27  1  0
 15 28  1  0
 15 29  1  0
 17 30  1  0
M  END
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PDB for HMDB0254278 (2-[2-(3-Methoxyphenyl)ethynyl]-6-methylpyridine)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000  -6.160   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.001 -14.630   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                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   12   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END
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3D PDB for HMDB0254278 (2-[2-(3-Methoxyphenyl)ethynyl]-6-methylpyridine)

COMPND    HMDB0254278
HETATM    1  C1  UNL     1       5.760   2.076  -0.368  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.333   1.992  -0.370  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.720   0.748  -0.275  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.401  -0.432  -0.178  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.756  -1.645  -0.085  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.383  -1.647  -0.093  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.641  -0.466  -0.191  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.204  -0.488  -0.198  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.010  -0.522  -0.218  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.454  -0.573  -0.265  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.113  -1.749  -0.628  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.489  -1.829  -0.682  1.00  0.00           C  
HETATM   13  C12 UNL     1      -5.202  -0.692  -0.361  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.541   0.469  -0.003  1.00  0.00           C  
HETATM   15  C14 UNL     1      -5.384   1.645   0.327  1.00  0.00           C  
HETATM   16  N1  UNL     1      -3.200   0.485   0.031  1.00  0.00           N  
HETATM   17  C15 UNL     1       2.336   0.707  -0.280  1.00  0.00           C  
HETATM   18  H1  UNL     1       6.077   3.099  -0.618  1.00  0.00           H  
HETATM   19  H2  UNL     1       6.108   1.363  -1.161  1.00  0.00           H  
HETATM   20  H3  UNL     1       6.148   1.739   0.609  1.00  0.00           H  
HETATM   21  H4  UNL     1       5.489  -0.384  -0.175  1.00  0.00           H  
HETATM   22  H5  UNL     1       4.271  -2.582  -0.008  1.00  0.00           H  
HETATM   23  H6  UNL     1       1.813  -2.579  -0.023  1.00  0.00           H  
HETATM   24  H7  UNL     1      -2.536  -2.630  -0.876  1.00  0.00           H  
HETATM   25  H8  UNL     1      -5.027  -2.724  -0.959  1.00  0.00           H  
HETATM   26  H9  UNL     1      -6.299  -0.714  -0.392  1.00  0.00           H  
HETATM   27  H10 UNL     1      -6.141   1.289   1.084  1.00  0.00           H  
HETATM   28  H11 UNL     1      -4.836   2.468   0.786  1.00  0.00           H  
HETATM   29  H12 UNL     1      -5.977   1.951  -0.577  1.00  0.00           H  
HETATM   30  H13 UNL     1       1.770   1.625  -0.356  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3
CONECT    3    4    4   17
CONECT    4    5   21
CONECT    5    6    6   22
CONECT    6    7   23
CONECT    7    8   17   17
CONECT    8    9    9    9
CONECT    9   10
CONECT   10   11   11   16
CONECT   11   12   24
CONECT   12   13   13   25
CONECT   13   14   26
CONECT   14   15   16   16
CONECT   15   27   28   29
CONECT   17   30
END
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SMILES for HMDB0254278 (2-[2-(3-Methoxyphenyl)ethynyl]-6-methylpyridine)

COC1=CC=CC(=C1)C#CC1=NC(C)=CC=C1
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INCHI for HMDB0254278 (2-[2-(3-Methoxyphenyl)ethynyl]-6-methylpyridine)

InChI=1S/C15H13NO/c1-12-5-3-7-14(16-12)10-9-13-6-4-8-15(11-13)17-2/h3-8,11H,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC15H13NO
Average Molecular Weight223.275
Monoisotopic Molecular Weight223.099714043
IUPAC Name2-[2-(3-methoxyphenyl)ethynyl]-6-methylpyridine
Traditional Name2-[2-(3-methoxyphenyl)ethynyl]-6-methylpyridine
CAS Registry NumberNot Available
SMILES
COC1=CC=CC(=C1)C#CC1=NC(C)=CC=C1
InChI Identifier
InChI=1S/C15H13NO/c1-12-5-3-7-14(16-12)10-9-13-6-4-8-15(11-13)17-2/h3-8,11H,1-2H3
InChI KeySTDHINPODVHROK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassAnisoles
Direct ParentAnisoles
Alternative Parents
Substituents
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Alkyl aryl ether
  • Methylpyridine
  • Monocyclic benzene moiety
  • Pyridine
  • Heteroaromatic compound
  • Ether
  • Azacycle
  • Organoheterocyclic compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
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
PropertyValueSource
logP3.72ALOGPS
logP3.24ChemAxon
logS-4.5ALOGPS
pKa (Strongest Basic)3.76ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area22.12 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity62.42 m³·mol⁻¹ChemAxon
Polarizability25.81 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+153.74830932474
DeepCCS[M-H]-151.36930932474
DeepCCS[M-2H]-184.27830932474
DeepCCS[M+Na]+159.82130932474
AllCCS[M+H]+148.732859911
AllCCS[M+H-H2O]+144.332859911
AllCCS[M+NH4]+152.932859911
AllCCS[M+Na]+154.132859911
AllCCS[M-H]-152.732859911
AllCCS[M+Na-2H]-152.432859911
AllCCS[M+HCOO]-152.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-[2-(3-Methoxyphenyl)ethynyl]-6-methylpyridineCOC1=CC=CC(=C1)C#CC1=NC(C)=CC=C12943.9Standard polar33892256
2-[2-(3-Methoxyphenyl)ethynyl]-6-methylpyridineCOC1=CC=CC(=C1)C#CC1=NC(C)=CC=C11947.5Standard non polar33892256
2-[2-(3-Methoxyphenyl)ethynyl]-6-methylpyridineCOC1=CC=CC(=C1)C#CC1=NC(C)=CC=C12152.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-[2-(3-Methoxyphenyl)ethynyl]-6-methylpyridine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ab9-2980000000-bbdcbdc6f5adab18b1bf2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-[2-(3-Methoxyphenyl)ethynyl]-6-methylpyridine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[2-(3-Methoxyphenyl)ethynyl]-6-methylpyridine 10V, Positive-QTOFsplash10-00di-0090000000-f721bb24d5bbfeb8cb042021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[2-(3-Methoxyphenyl)ethynyl]-6-methylpyridine 20V, Positive-QTOFsplash10-00di-1960000000-fe90928b0c1d337fdf072021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[2-(3-Methoxyphenyl)ethynyl]-6-methylpyridine 40V, Positive-QTOFsplash10-00kf-2900000000-05a9043c568446def41b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[2-(3-Methoxyphenyl)ethynyl]-6-methylpyridine 10V, Negative-QTOFsplash10-00di-0090000000-1e5469da5a02e15749392021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[2-(3-Methoxyphenyl)ethynyl]-6-methylpyridine 20V, Negative-QTOFsplash10-00di-0190000000-88a2088c6a39cf281c1c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[2-(3-Methoxyphenyl)ethynyl]-6-methylpyridine 40V, Negative-QTOFsplash10-0006-2900000000-671338cb3239fa75d9ba2021-10-12Wishart LabView Spectrum
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 ID4470947
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5311462
PDB IDD8B
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 ]