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Showing metabocard for 3-Methoxycatechol sulfate (HMDB0242163)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-08-27 18:39:55 UTC
Update Date2022-09-22 18:34:34 UTC
HMDB IDHMDB0242163
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Methoxycatechol sulfate
Description3-Methoxycatechol 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 small amount of articles have been published on 3-Methoxycatechol sulfate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0242163 (3-Methoxycatechol sulfate)

  Mrv1652308272120492D          

 15 16  0  0  0  0            999 V2000
    2.0701    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415    0.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415    2.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
 12  1  1  0  0  0  0
 12  7  1  0  0  0  0
 13  4  1  0  0  0  0
 14  6  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  2  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
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3D MOL for HMDB0242163 (3-Methoxycatechol sulfate)

HMDB0242163
     RDKit          3D
3-Methoxycatechol sulfate
 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.5900   -1.2851    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7794   -0.9116   -0.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6559   -0.1274   -0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557    1.2339   -0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0983    1.7940   -0.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2248    2.0568   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643    3.4516   -0.3329 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4543    1.4959   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457    0.1069    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976   -0.6959   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453   -2.0511   -0.1114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823   -2.1904    0.3664 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.2289   -2.9441   -0.6689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177   -2.7385    1.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8443   -0.5254    0.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9208   -1.7908    1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740   -0.3514    0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3813   -1.9750    0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8980    1.2225   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8672    4.0436   -0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2811    2.1816    0.1499 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
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 10  3  1  0
 15  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  7 20  1  0
  8 21  1  0
M  END
Download

3D SDF for HMDB0242163 (3-Methoxycatechol sulfate)

  Mrv1652308272120492D          

 15 16  0  0  0  0            999 V2000
    2.0701    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415    0.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415    2.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
 12  1  1  0  0  0  0
 12  7  1  0  0  0  0
 13  4  1  0  0  0  0
 14  6  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  2  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242163

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C(O)=CC2=C1OS(=O)(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O7S/c1-12-7-5(9)3(8)2-4-6(7)14-15(10,11)13-4/h2,8-9H,1H3

> <INCHI_KEY>
KWNPSWVOZWAPLW-UHFFFAOYSA-N

> <FORMULA>
C7H6O7S

> <MOLECULAR_WEIGHT>
234.18

> <EXACT_MASS>
233.983423707

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
19.652705338152344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6-dihydroxy-4-methoxy-1,3,2lambda6-benzodioxathiole-2,2-dione

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
0.4922385943333334

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.769064722076541

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.32795461882387

> <JCHEM_PKA_STRONGEST_BASIC>
-5.008755498041177

> <JCHEM_POLAR_SURFACE_AREA>
102.29

> <JCHEM_REFRACTIVITY>
46.6576

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6-dihydroxy-4-methoxy-1,3,2lambda6-benzodioxathiole-2,2-dione

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0242163 (3-Methoxycatechol sulfate)

HMDB0242163
     RDKit          3D
3-Methoxycatechol sulfate
 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.5900   -1.2851    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7794   -0.9116   -0.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6559   -0.1274   -0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557    1.2339   -0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0983    1.7940   -0.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2248    2.0568   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643    3.4516   -0.3329 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4543    1.4959   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457    0.1069    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976   -0.6959   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453   -2.0511   -0.1114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823   -2.1904    0.3664 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.2289   -2.9441   -0.6689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177   -2.7385    1.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8443   -0.5254    0.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9208   -1.7908    1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740   -0.3514    0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3813   -1.9750    0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8980    1.2225   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8672    4.0436   -0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2811    2.1816    0.1499 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
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 10  3  1  0
 15  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  7 20  1  0
  8 21  1  0
M  END
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PDB for HMDB0242163 (3-Methoxycatechol 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       3.864   6.693   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.198   1.303   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.318   1.812   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.318   3.873   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   15  S   UNK     0      -1.173   2.843   0.000  0.00  0.00           S+0
CONECT    1   12                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5    8                                                  
CONECT    4    2    6   13                                                  
CONECT    5    3    7    9                                                  
CONECT    6    4    7   14                                                  
CONECT    7    5    6   12                                                  
CONECT    8    3                                                            
CONECT    9    5                                                            
CONECT   10   15                                                            
CONECT   11   15                                                            
CONECT   12    1    7                                                       
CONECT   13    4   15                                                       
CONECT   14    6   15                                                       
CONECT   15   10   11   13   14                                             
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0242163 (3-Methoxycatechol sulfate)

COMPND    HMDB0242163
HETATM    1  C1  UNL     1      -2.590  -1.285   0.423  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.779  -0.912  -0.679  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.656  -0.127  -0.449  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.856   1.234  -0.505  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.098   1.794  -0.774  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.225   2.057  -0.285  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.064   3.452  -0.333  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.454   1.496  -0.018  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.646   0.107   0.036  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.598  -0.696  -0.178  1.00  0.00           C  
HETATM   11  O4  UNL     1       0.845  -2.051  -0.111  1.00  0.00           O  
HETATM   12  S1  UNL     1       2.482  -2.190   0.366  1.00  0.00           S  
HETATM   13  O5  UNL     1       3.229  -2.944  -0.669  1.00  0.00           O  
HETATM   14  O6  UNL     1       2.618  -2.739   1.737  1.00  0.00           O  
HETATM   15  O7  UNL     1       2.844  -0.525   0.297  1.00  0.00           O  
HETATM   16  H1  UNL     1      -1.921  -1.791   1.147  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.974  -0.351   0.872  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.381  -1.975   0.080  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.898   1.222  -0.938  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.867   4.044  -0.169  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.281   2.182   0.150  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    4   10
CONECT    4    5    6
CONECT    5   19
CONECT    6    7    8    8
CONECT    7   20
CONECT    8    9   21
CONECT    9   10   10   15
CONECT   10   11
CONECT   11   12
CONECT   12   13   13   14   14
CONECT   12   15
END
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SMILES for HMDB0242163 (3-Methoxycatechol sulfate)

COC1=C(O)C(O)=CC2=C1OS(=O)(=O)O2
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INCHI for HMDB0242163 (3-Methoxycatechol sulfate)

InChI=1S/C7H6O7S/c1-12-7-5(9)3(8)2-4-6(7)14-15(10,11)13-4/h2,8-9H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-Methoxycatechol sulfuric acidGenerator
3-Methoxycatechol sulphateGenerator
3-Methoxycatechol sulphuric acidGenerator
Chemical FormulaC7H6O7S
Average Molecular Weight234.18
Monoisotopic Molecular Weight233.983423707
IUPAC Name5,6-dihydroxy-4-methoxy-1,3,2lambda6-benzodioxathiole-2,2-dione
Traditional Name5,6-dihydroxy-4-methoxy-1,3,2lambda6-benzodioxathiole-2,2-dione
CAS Registry NumberNot Available
SMILES
COC1=C(O)C(O)=CC2=C1OS(=O)(=O)O2
InChI Identifier
InChI=1S/C7H6O7S/c1-12-7-5(9)3(8)2-4-6(7)14-15(10,11)13-4/h2,8-9H,1H3
InChI KeyKWNPSWVOZWAPLW-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
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Sulfuric acid diester
  • Alkyl aryl ether
  • Benzenoid
  • Sulfuric acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • 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 Compound129892430
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 ]