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Showing metabocard for 3-Methylcatechol (HMDB0301753)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-22 16:53:27 UTC
Update Date2022-09-22 18:34:59 UTC
HMDB IDHMDB0301753
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Methylcatechol
Description3-methylcatechol, also known as 2,3-dihydroxytoluene or 2,3-toluenediol, is a member of the class of compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. 3-methylcatechol is soluble (in water) and a very weakly acidic compound (based on its pKa). 3-methylcatechol can be found in arabica coffee, beer, cocoa powder, and coffee, which makes 3-methylcatechol a potential biomarker for the consumption of these food products. 3-methylcatechol is a chemical compound .
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0301753 (3-Methylcatechol)

  Mrv1652304272019022D          

  9  9  0  0  0  0            999 V2000
   -0.8250   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
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3D MOL for HMDB0301753 (3-Methylcatechol)

HMDB0301753
     RDKit          3D
3-Methylcatechol
 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.1706    0.4969    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918   -0.0818    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693   -1.4373    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960   -1.9766   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7673   -1.1045   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    0.2664   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611    1.1074   -0.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816    0.7716   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1139    2.1476   -0.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942    1.3765    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8071   -0.2946    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351    0.6752   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4176   -2.1100    0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530   -3.0669   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654   -1.5191   -0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5346    2.1165   -0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484    2.6326   -0.0003 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
  6  8  2  0
  8  9  1  0
  8  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  7 16  1  0
  9 17  1  0
M  END
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3D SDF for HMDB0301753 (3-Methylcatechol)

  Mrv1652304272019022D          

  9  9  0  0  0  0            999 V2000
   -0.8250   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301753

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(O)C(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3

> <INCHI_KEY>
PGSWEKYNAOWQDF-UHFFFAOYSA-N

> <FORMULA>
C7H8O2

> <MOLECULAR_WEIGHT>
124.1372

> <EXACT_MASS>
124.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.727085176271174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbenzene-1,2-diol

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
1.8795365619999997

> <ALOGPS_LOGS>
-0.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.04231581149143

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.594384881130571

> <JCHEM_PKA_STRONGEST_BASIC>
-6.26938194286343

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
35.061

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylcatechol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0301753 (3-Methylcatechol)

HMDB0301753
     RDKit          3D
3-Methylcatechol
 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.1706    0.4969    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918   -0.0818    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693   -1.4373    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960   -1.9766   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7673   -1.1045   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    0.2664   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611    1.1074   -0.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816    0.7716   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1139    2.1476   -0.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942    1.3765    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8071   -0.2946    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351    0.6752   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4176   -2.1100    0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530   -3.0669   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654   -1.5191   -0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5346    2.1165   -0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484    2.6326   -0.0003 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
  6  8  2  0
  8  9  1  0
  8  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  7 16  1  0
  9 17  1  0
M  END
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PDB for HMDB0301753 (3-Methylcatechol)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0      -1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.540   2.667   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -3.080   0.000   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    1    3    7                                                  
CONECT    6    4    7    8                                                  
CONECT    7    5    6    9                                                  
CONECT    8    6                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0301753 (3-Methylcatechol)

COMPND    HMDB0301753
HETATM    1  C1  UNL     1      -2.171   0.497   0.052  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.792  -0.082   0.017  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.569  -1.437   0.019  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.696  -1.977  -0.012  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.767  -1.105  -0.047  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.561   0.266  -0.050  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.661   1.107  -0.085  1.00  0.00           O  
HETATM    8  C7  UNL     1       0.282   0.772  -0.017  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.114   2.148  -0.021  1.00  0.00           O  
HETATM   10  H1  UNL     1      -2.194   1.376   0.703  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.807  -0.295   0.532  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.535   0.675  -0.968  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.418  -2.110   0.047  1.00  0.00           H  
HETATM   14  H5  UNL     1       0.853  -3.067  -0.010  1.00  0.00           H  
HETATM   15  H6  UNL     1       2.765  -1.519  -0.072  1.00  0.00           H  
HETATM   16  H7  UNL     1       2.535   2.117  -0.088  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.748   2.633  -0.000  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3    8
CONECT    3    4   13
CONECT    4    5    5   14
CONECT    5    6   15
CONECT    6    7    8    8
CONECT    7   16
CONECT    8    9
CONECT    9   17
END
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SMILES for HMDB0301753 (3-Methylcatechol)

CC1=C(O)C(O)=CC=C1
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INCHI for HMDB0301753 (3-Methylcatechol)

InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,3-DihydroxytolueneChEBI
3-MethylcatecholKegg
2,3-ToluenediolMeSH
Chemical FormulaC7H8O2
Average Molecular Weight124.1372
Monoisotopic Molecular Weight124.0524295
IUPAC Name3-methylbenzene-1,2-diol
Traditional Name3-methylcatechol
CAS Registry Number488-17-5
SMILES
CC1=C(O)C(O)=CC=C1
InChI Identifier
InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3
InChI KeyPGSWEKYNAOWQDF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassBenzenediols
Direct ParentCatechols
Alternative Parents
Substituents
  • O-cresol
  • M-cresol
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Toluene
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB03454
Phenol Explorer Compound IDNot Available
FooDB IDFDB000357
KNApSAcK IDNot Available
Chemspider ID333
KEGG Compound IDC02923
BioCyc IDCPD-111
BiGG IDNot Available
Wikipedia Link3-Methylcatechol
METLIN IDNot Available
PubChem Compound340
PDB IDNot Available
ChEBI ID18404
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1192001
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available