Showing metabocard for o-Xylene (MMDBc0048017)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-04-19 21:49:48 UTC
Update Date2024-04-30 20:35:06 UTC
Metabolite IDMMDBc0048017
Metabolite Identification
Common Nameo-Xylene
Descriptiono-Xylene belongs to the family of Toluenes. These are compounds containing a benzene ring which bears a methane group.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007feccc013478>


  Mrv1652303202018592D          

  8  8  0  0  0  0            999 V2000
    2.1434    1.2375    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
    1.4289    0.0000    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
    0.0000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
  7  8  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007feccc013478>

HMDB0059851
     RDKit          3D
o-Xylene
 18 18  0  0  0  0  0  0  0  0999 V2000
   -1.6793    1.2335   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881    0.7137   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8203    1.5122   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770    0.9319   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2367   -0.4536    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109   -1.2504    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1342   -0.6564    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3155   -1.5644    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992    2.3346   -0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710    0.9384    0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2187    0.7408   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798    2.5845   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640    1.5616   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2373   -0.8736    0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142   -2.3276    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2617   -1.0416    0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032   -2.1136   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690   -2.2702    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
M  END
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3D SDF for #<Metabolite:0x00007feccc013478>


  Mrv1652303202018592D          

  8  8  0  0  0  0            999 V2000
    2.1434    1.2375    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
    1.4289    0.0000    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
    0.0000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0048017

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=CC=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3

> <INCHI_KEY>
CTQNGGLPUBDAKN-UHFFFAOYSA-N

> <FORMULA>
C8H10

> <MOLECULAR_WEIGHT>
106.165

> <EXACT_MASS>
106.07825032

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.963866913466479

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-xylene

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.000088594666667

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
36.1404

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ortho-xylene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007feccc013478>

HMDB0059851
     RDKit          3D
o-Xylene
 18 18  0  0  0  0  0  0  0  0999 V2000
   -1.6793    1.2335   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881    0.7137   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8203    1.5122   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770    0.9319   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2367   -0.4536    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109   -1.2504    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1342   -0.6564    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3155   -1.5644    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992    2.3346   -0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710    0.9384    0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2187    0.7408   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798    2.5845   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640    1.5616   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2373   -0.8736    0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142   -2.3276    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2617   -1.0416    0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032   -2.1136   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690   -2.2702    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
M  END
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PDB for #<Metabolite:0x00007feccc013478>

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   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                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for #<Metabolite:0x00007feccc013478>

COMPND    HMDB0059851
HETATM    1  C1  UNL     1      -1.679   1.234  -0.047  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.288   0.714  -0.028  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.820   1.512  -0.060  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.077   0.932  -0.039  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.237  -0.454   0.014  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.111  -1.250   0.046  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.134  -0.656   0.024  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.315  -1.564   0.060  1.00  0.00           C  
HETATM    9  H1  UNL     1      -1.699   2.335  -0.189  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.171   0.938   0.922  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.219   0.741  -0.862  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.680   2.585  -0.101  1.00  0.00           H  
HETATM   13  H5  UNL     1       2.964   1.562  -0.063  1.00  0.00           H  
HETATM   14  H6  UNL     1       3.237  -0.874   0.030  1.00  0.00           H  
HETATM   15  H7  UNL     1       1.214  -2.328   0.087  1.00  0.00           H  
HETATM   16  H8  UNL     1      -2.262  -1.042   0.216  1.00  0.00           H  
HETATM   17  H9  UNL     1      -1.403  -2.114  -0.920  1.00  0.00           H  
HETATM   18  H10 UNL     1      -1.169  -2.270   0.911  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3    7
CONECT    3    4   12
CONECT    4    5    5   13
CONECT    5    6   14
CONECT    6    7    7   15
CONECT    7    8
CONECT    8   16   17   18
END
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SMILES for #<Metabolite:0x00007feccc013478>

CC1=CC=CC=C1C
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INCHI for #<Metabolite:0x00007feccc013478>

InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3
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Synonyms
ValueSource
1,2-DimethylbenzeneChEBI
1,2-DimethylbenzolChEBI
2-XyleneChEBI
3,4-XyleneChEBI
O-DimethylbenzeneChEBI
O-MethyltolueneChEBI
O-XylolChEBI
ORTHO-xyleneChEBI
1,2-XyleneHMDB
Molecular FormulaC8H10
Average Mass106.165
Monoisotopic Mass106.07825032
IUPAC Name1,2-xylene
Traditional Nameortho-xylene
CAS Registry NumberNot Available
SMILES
CC1=CC=CC=C1C
InChI Identifier
InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3
InChI KeyCTQNGGLPUBDAKN-UHFFFAOYSA-N