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Showing metabocard for 4-Methylcatechol sulfate (HMDB0242166)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-08-27 19:55:16 UTC
Update Date2022-09-22 18:34:34 UTC
HMDB IDHMDB0242166
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Methylcatechol sulfate
Description4-Methylcatechol sulfate belongs to the class of organic compounds known as arylsulfates. These are organic compounds containing a sulfate group that carries an aryl group through an ether group. Based on a literature review a significant number of articles have been published on 4-Methylcatechol sulfate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0242166 (4-Methylcatechol sulfate)

  Mrv1652308272121032D          

 14 15  0  0  0  0            999 V2000
    0.0954    0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701   -0.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0323   -0.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701    0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0323    1.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8706    0.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133    1.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647   -0.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647    0.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945   -0.5329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945    0.9915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1102    0.2293    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 12  5  1  0  0  0  0
 13  7  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
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3D MOL for HMDB0242166 (4-Methylcatechol sulfate)

HMDB0242166
     RDKit          3D
4-Methylcatechol sulfate
 20 21  0  0  0  0  0  0  0  0999 V2000
   -0.1784    3.1065   -1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469    2.0861   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379    2.3085    1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587    1.5286    1.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5036    0.2707    1.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456   -0.5641    2.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862   -0.1776    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790   -1.5131    0.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238    0.7409   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764    0.4799   -0.3871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0359    1.1706    0.9378 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.2244    1.8447    0.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1545    0.1399    1.9543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103    2.3564    1.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    4.0821   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0918    2.8276   -2.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660    3.2061   -1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3239    1.7868    2.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6601   -1.2137    1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616   -1.9554    0.8758 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
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
  9  2  1  0
 14  3  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  6 19  1  0
  8 20  1  0
M  END
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3D SDF for HMDB0242166 (4-Methylcatechol sulfate)

  Mrv1652308272121032D          

 14 15  0  0  0  0            999 V2000
    0.0954    0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701   -0.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0323   -0.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701    0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0323    1.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8706    0.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133    1.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647   -0.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647    0.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945   -0.5329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945    0.9915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1102    0.2293    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 12  5  1  0  0  0  0
 13  7  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242166

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C2OS(=O)(=O)OC1=C(O)C(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O6S/c1-3-5-2-4(8)6(9)7(3)13-14(10,11)12-5/h2,8-9H,1H3

> <INCHI_KEY>
AATDNGCLCGOWJE-UHFFFAOYSA-N

> <FORMULA>
C7H6O6S

> <MOLECULAR_WEIGHT>
218.18

> <EXACT_MASS>
217.988509087

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
17.83634906866757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dihydroxy-9-methyl-2,4-dioxa-3lambda6-thiabicyclo[3.3.1]nona-1(9),5,7-triene-3,3-dione

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
1.8133312493333333

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.327709923872234

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.793902111164456

> <JCHEM_PKA_STRONGEST_BASIC>
-4.726129846419689

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
45.235600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7-dihydroxy-9-methyl-2,4-dioxa-3lambda6-thiabicyclo[3.3.1]nona-1(9),5,7-triene-3,3-dione

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0242166 (4-Methylcatechol sulfate)

HMDB0242166
     RDKit          3D
4-Methylcatechol sulfate
 20 21  0  0  0  0  0  0  0  0999 V2000
   -0.1784    3.1065   -1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469    2.0861   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379    2.3085    1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587    1.5286    1.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5036    0.2707    1.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456   -0.5641    2.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862   -0.1776    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790   -1.5131    0.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238    0.7409   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764    0.4799   -0.3871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0359    1.1706    0.9378 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.2244    1.8447    0.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1545    0.1399    1.9543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103    2.3564    1.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    4.0821   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0918    2.8276   -2.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660    3.2061   -1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3239    1.7868    2.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6601   -1.2137    1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616   -1.9554    0.8758 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
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
  9  2  1  0
 14  3  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  6 19  1  0
  8 20  1  0
M  END
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PDB for HMDB0242166 (4-Methylcatechol sulfate)

HEADER    PROTEIN                                 27-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-AUG-21         0                                  
HETATM    1  C   UNK     0       0.178   1.333   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.504  -0.995   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.424   0.428   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.085   0.428   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.927  -1.584   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.504   1.851   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.927   2.440   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.625   0.428   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.585   2.940   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.161  -0.509   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.161   1.366   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.350  -0.995   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.350   1.851   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0       3.939   0.428   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4    5                                                       
CONECT    3    1    5    7                                                  
CONECT    4    2    6    8                                                  
CONECT    5    2    3   12                                                  
CONECT    6    4    7    9                                                  
CONECT    7    3    6   13                                                  
CONECT    8    4                                                            
CONECT    9    6                                                            
CONECT   10   14                                                            
CONECT   11   14                                                            
CONECT   12    5   14                                                       
CONECT   13    7   14                                                       
CONECT   14   10   11   12   13                                             
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0242166 (4-Methylcatechol sulfate)

COMPND    HMDB0242166
HETATM    1  C1  UNL     1      -0.178   3.106  -1.253  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.347   2.086  -0.289  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.338   2.309   1.069  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.159   1.529   1.898  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.504   0.271   1.427  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.246  -0.564   2.201  1.00  0.00           O  
HETATM    7  C6  UNL     1       0.886  -0.178   0.265  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.779  -1.513   0.014  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.124   0.741  -0.470  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.276   0.480  -0.387  1.00  0.00           O  
HETATM   11  S1  UNL     1      -2.036   1.171   0.938  1.00  0.00           S  
HETATM   12  O4  UNL     1      -3.224   1.845   0.447  1.00  0.00           O  
HETATM   13  O5  UNL     1      -2.155   0.140   1.954  1.00  0.00           O  
HETATM   14  O6  UNL     1      -1.010   2.356   1.542  1.00  0.00           O  
HETATM   15  H1  UNL     1       0.274   4.082  -1.048  1.00  0.00           H  
HETATM   16  H2  UNL     1       0.092   2.828  -2.277  1.00  0.00           H  
HETATM   17  H3  UNL     1      -1.266   3.206  -1.193  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.324   1.787   2.939  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.660  -1.214   1.603  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.662  -1.955   0.876  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3    9
CONECT    3    4   14
CONECT    4    5    5   18
CONECT    5    6    7
CONECT    6   19
CONECT    7    8    9    9
CONECT    8   20
CONECT    9   10
CONECT   10   11
CONECT   11   12   12   13   13
CONECT   11   14
END
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SMILES for HMDB0242166 (4-Methylcatechol sulfate)

CC1=C2OS(=O)(=O)OC1=C(O)C(O)=C2
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INCHI for HMDB0242166 (4-Methylcatechol sulfate)

InChI=1S/C7H6O6S/c1-3-5-2-4(8)6(9)7(3)13-14(10,11)12-5/h2,8-9H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Methylcatechol sulfuric acidGenerator
4-Methylcatechol sulphateGenerator
4-Methylcatechol sulphuric acidGenerator
Chemical FormulaC7H6O6S
Average Molecular Weight218.18
Monoisotopic Molecular Weight217.988509087
IUPAC Name6,7-dihydroxy-9-methyl-2,4-dioxa-3lambda6-thiabicyclo[3.3.1]nona-1(9),5,7-triene-3,3-dione
Traditional Name6,7-dihydroxy-9-methyl-2,4-dioxa-3lambda6-thiabicyclo[3.3.1]nona-1(9),5,7-triene-3,3-dione
CAS Registry NumberNot Available
SMILES
CC1=C2OS(=O)(=O)OC1=C(O)C(O)=C2
InChI Identifier
InChI=1S/C7H6O6S/c1-3-5-2-4(8)6(9)7(3)13-14(10,11)12-5/h2,8-9H,1H3
InChI KeyAATDNGCLCGOWJE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as arylsulfates. These are organic compounds containing a sulfate group that carries an aryl group through an ether group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
Sub ClassArylsulfates
Direct ParentArylsulfates
Alternative Parents
Substituents
  • Arylsulfate
  • 1-hydroxy-2-unsubstituted benzenoid
  • Sulfuric acid diester
  • Benzenoid
  • Sulfuric acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
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
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound129848880
PDB IDNot Available
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. Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598. [PubMed:31797630 ]