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Showing NP-Card for 4-Methylcatechol 2-glucuronide (NP0334452)

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Record Information
Version2.0
Created at2024-09-09 23:44:32 UTC
Updated at2024-09-09 23:44:32 UTC
NP-MRD IDNP0334452
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Methylcatechol 2-glucuronide
DescriptionNULL
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334452 (4-Methylcatechol 2-glucuronide)


  Mrv1652310081917392D          

 26 27  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  1  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    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 12  1  1  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
  8 15  1  6  0  0  0
  9 16  1  1  0  0  0
 10 17  1  1  0  0  0
 18 12  2  0  0  0  0
 19 12  1  0  0  0  0
 20  7  1  0  0  0  0
 13 20  1  6  0  0  0
 21 11  1  0  0  0  0
 21 13  1  0  0  0  0
  8 22  1  1  0  0  0
  9 23  1  6  0  0  0
 10 24  1  6  0  0  0
 11 25  1  1  0  0  0
 13 26  1  1  0  0  0
M  END
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3D MOL for NP0334452 (4-Methylcatechol 2-glucuronide)

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3D SDF for NP0334452 (4-Methylcatechol 2-glucuronide)

  Mrv1652310081917392D          

 26 27  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  1  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    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 12  1  1  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
  8 15  1  6  0  0  0
  9 16  1  1  0  0  0
 10 17  1  1  0  0  0
 18 12  2  0  0  0  0
 19 12  1  0  0  0  0
 20  7  1  0  0  0  0
 13 20  1  6  0  0  0
 21 11  1  0  0  0  0
 21 13  1  0  0  0  0
  8 22  1  1  0  0  0
  9 23  1  6  0  0  0
 10 24  1  6  0  0  0
 11 25  1  1  0  0  0
 13 26  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0334452

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(OC2=C(O)C=CC(C)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O8/c1-5-2-3-6(14)7(4-5)20-13-10(17)8(15)9(16)11(21-13)12(18)19/h2-4,8-11,13-17H,1H3,(H,18,19)/t8-,9-,10+,11-,13+/m0/s1

> <INCHI_KEY>
UQDOAPRFPPMAOO-XPORZQOISA-N

> <FORMULA>
C13H16O8

> <MOLECULAR_WEIGHT>
300.263

> <EXACT_MASS>
300.084517475

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.127247692019104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-5-methylphenoxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-0.06825699333333302

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.179093255705954

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.263069960798251

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279761486953

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
67.07280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-5-methylphenoxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334452 (4-Methylcatechol 2-glucuronide)
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PDB for NP0334452 (4-Methylcatechol 2-glucuronide)
HEADER    PROTEIN                                 08-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-19         0                                  
HETATM    1  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   22  H   UNK     0      -4.001   5.390   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      -2.667   3.080   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      -0.000   7.700   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0      -1.334   5.390   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.334   5.390   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2    3    5                                                       
CONECT    3    2    6                                                       
CONECT    4    5    7                                                       
CONECT    5    1    2    4                                                  
CONECT    6    3    7   14                                                  
CONECT    7    4    6   20                                                  
CONECT    8    9   10   15   22                                             
CONECT    9    8   11   16   23                                             
CONECT   10    8   13   17   24                                             
CONECT   11    9   12   21   25                                             
CONECT   12   11   18   19                                                  
CONECT   13   10   20   21   26                                             
CONECT   14    6                                                            
CONECT   15    8                                                            
CONECT   16    9                                                            
CONECT   17   10                                                            
CONECT   18   12                                                            
CONECT   19   12                                                            
CONECT   20    7   13                                                       
CONECT   21   11   13                                                       
CONECT   22    8                                                            
CONECT   23    9                                                            
CONECT   24   10                                                            
CONECT   25   11                                                            
CONECT   26   13                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

Download
3D PDB for NP0334452 (4-Methylcatechol 2-glucuronide)
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SMILES for NP0334452 (4-Methylcatechol 2-glucuronide)
[H][C@@]1(OC2=C(O)C=CC(C)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
Download
INCHI for NP0334452 (4-Methylcatechol 2-glucuronide)
InChI=1S/C13H16O8/c1-5-2-3-6(14)7(4-5)20-13-10(17)8(15)9(16)11(21-13)12(18)19/h2-4,8-11,13-17H,1H3,(H,18,19)/t8-,9-,10+,11-,13+/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC13H16O8
Average Mass300.2630 Da
Monoisotopic Mass300.08452 Da
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-5-methylphenoxy)oxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-5-methylphenoxy)oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H][C@@]1(OC2=C(O)C=CC(C)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
InChI Identifier
InChI=1S/C13H16O8/c1-5-2-3-6(14)7(4-5)20-13-10(17)8(15)9(16)11(21-13)12(18)19/h2-4,8-11,13-17H,1H3,(H,18,19)/t8-,9-,10+,11-,13+/m0/s1
InChI KeyUQDOAPRFPPMAOO-XPORZQOISA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.41ALOGPS
logP-0.068ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)3.26ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area136.68 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity67.07 m³·mol⁻¹ChemAxon
Polarizability28.13 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0240460  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB093641  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound189501  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available