Showing metabocard for Syringol (MMDBc0047751)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:40:57 UTC
Update Date2022-09-01 01:47:57 UTC
Metabolite IDMMDBc0047751
Metabolite Identification
Common NameSyringol
Description2,6-Dimethoxyphenol, also known as syringol, belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 2,6-Dimethoxyphenol is a bacon, balsamic, and medicine tasting compound.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f1214025260>


  Mrv1652305261923562D          

 11 11  0  0  0  0            999 V2000
    1.4289    2.4750    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  1  1  0  0  0  0
 10  6  1  0  0  0  0
 11  2  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f1214025260>

HMDB0034158
     RDKit          3D
2,6-Dimethoxyphenol
 21 21  0  0  0  0  0  0  0  0999 V2000
    3.6456    0.1435   -0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935    0.7458   -0.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1801    0.1177   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0096   -1.2442   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2351   -1.8161   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591   -1.0126   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165    0.3450    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3514    1.1356    0.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446    0.5618    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370    0.8863    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703    2.2771    0.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9603   -0.3743    0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7196   -0.5115   -1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.9633   -0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984   -1.8484   -0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734   -2.9001   -0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3559   -1.4775   -0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7293   -0.2855    0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8393    0.2311   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3791    1.3477    0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    2.7151    0.1923 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  1  0
  7 10  2  0
 10 11  1  0
 10  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  9 18  1  0
  9 19  1  0
  9 20  1  0
 11 21  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f1214025260>


  Mrv1652305261923562D          

 11 11  0  0  0  0            999 V2000
    1.4289    2.4750    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  1  1  0  0  0  0
 10  6  1  0  0  0  0
 11  2  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047751

> <DATABASE_NAME>
MIME

> <SMILES>
COC1=CC=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3

> <INCHI_KEY>
KLIDCXVFHGNTTM-UHFFFAOYSA-N

> <FORMULA>
C8H10O3

> <MOLECULAR_WEIGHT>
154.1632

> <EXACT_MASS>
154.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.576107679097149

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dimethoxyphenol

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
1.3543379629999999

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.372544155372394

> <JCHEM_PKA_STRONGEST_BASIC>
-4.60129971541918

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
40.9653

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethoxyphenol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f1214025260>

HMDB0034158
     RDKit          3D
2,6-Dimethoxyphenol
 21 21  0  0  0  0  0  0  0  0999 V2000
    3.6456    0.1435   -0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935    0.7458   -0.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1801    0.1177   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0096   -1.2442   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2351   -1.8161   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591   -1.0126   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165    0.3450    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3514    1.1356    0.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446    0.5618    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370    0.8863    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703    2.2771    0.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9603   -0.3743    0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7196   -0.5115   -1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.9633   -0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984   -1.8484   -0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734   -2.9001   -0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3559   -1.4775   -0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7293   -0.2855    0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8393    0.2311   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3791    1.3477    0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    2.7151    0.1923 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  1  0
  7 10  2  0
 10 11  1  0
 10  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  9 18  1  0
  9 19  1  0
  9 20  1  0
 11 21  1  0
M  END
Download

PDB for #<Metabolite:0x00007f1214025260>

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8   10                                                  
CONECT    7    5    8   11                                                  
CONECT    8    6    7    9                                                  
CONECT    9    8                                                            
CONECT   10    1    6                                                       
CONECT   11    2    7                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for #<Metabolite:0x00007f1214025260>

COMPND    HMDB0034158
HETATM    1  C1  UNL     1       3.646   0.143  -0.110  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.394   0.746  -0.018  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.180   0.118  -0.031  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.010  -1.244  -0.141  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.235  -1.816  -0.148  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.359  -1.013  -0.044  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.216   0.345   0.067  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.351   1.136   0.171  1.00  0.00           O  
HETATM    9  C7  UNL     1      -3.645   0.562   0.164  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.037   0.886   0.071  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.170   2.277   0.185  1.00  0.00           O  
HETATM   12  H1  UNL     1       3.960  -0.374   0.821  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.720  -0.512  -1.008  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.397   0.963  -0.271  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.898  -1.848  -0.221  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.373  -2.900  -0.235  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.356  -1.478  -0.050  1.00  0.00           H  
HETATM   18  H7  UNL     1      -3.729  -0.285   0.877  1.00  0.00           H  
HETATM   19  H8  UNL     1      -3.839   0.231  -0.893  1.00  0.00           H  
HETATM   20  H9  UNL     1      -4.379   1.348   0.477  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.072   2.715   0.192  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3
CONECT    3    4    4   10
CONECT    4    5   15
CONECT    5    6    6   16
CONECT    6    7   17
CONECT    7    8   10   10
CONECT    8    9
CONECT    9   18   19   20
CONECT   10   11
CONECT   11   21
END
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SMILES for #<Metabolite:0x00007f1214025260>

COC1=CC=CC(OC)=C1O
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INCHI for #<Metabolite:0x00007f1214025260>

InChI=1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3
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Synonyms
ValueSource
1,3-Di-O-methylpyrogallolChEBI
1,3-Dimethoxy-2-hydroxybenzeneChEBI
1,3-Dimethyl pyrogallateChEBI
2-Hydroxy-1,3-dimethoxybenzeneChEBI
Pyrogallol 1,3-dimethyl etherChEBI
SyringolChEBI
1,3-Dimethyl pyrogallic acidGenerator
2,6-Dimethoxy-phenolHMDB
2,6-Dimethoxyphenol (syringol)HMDB
2,6-DimethoxyphenylHMDB
2,6-DwumetoksyfenolHMDB
AldrichHMDB
DimethoxyphenolHMDB
FEMA 3137HMDB
Pyrogallol dimethyletherHMDB
Molecular FormulaC8H10O3
Average Mass154.1632
Monoisotopic Mass154.062994186
IUPAC Name2,6-dimethoxyphenol
Traditional Name2,6-dimethoxyphenol
CAS Registry NumberNot Available
SMILES
COC1=CC=CC(OC)=C1O
InChI Identifier
InChI=1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3
InChI KeyKLIDCXVFHGNTTM-UHFFFAOYSA-N