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Showing NP-Card for 3-Methylgallic acid 5-sulfate (NP0334427)

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Record Information
Version2.0
Created at2024-09-09 23:37:11 UTC
Updated at2024-09-09 23:37:12 UTC
NP-MRD IDNP0334427
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Methylgallic acid 5-sulfate
DescriptionNULL
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334427 (3-Methylgallic acid 5-sulfate)


  Mrv2104 05252302092D          

 17 17  0  0  0  0            999 V2000
    1.4289    2.4750    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
    0.7145   -0.4125    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    1.2375    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 12 17  1  0  0  0  0
 13 17  2  0  0  0  0
 14 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
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3D MOL for NP0334427 (3-Methylgallic acid 5-sulfate)

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3D SDF for NP0334427 (3-Methylgallic acid 5-sulfate)

  Mrv2104 05252302092D          

 17 17  0  0  0  0            999 V2000
    1.4289    2.4750    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
    0.7145   -0.4125    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    1.2375    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 12 17  1  0  0  0  0
 13 17  2  0  0  0  0
 14 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334427

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C=C(C=C(OS(O)(=O)=O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C8H10O8S/c1-15-5-2-4(8(10)11)3-6(7(5)9)16-17(12,13)14/h2-3,5,7,9H,1H3,(H,10,11)(H,12,13,14)

> <INCHI_KEY>
JIMIRVGENXXZSQ-UHFFFAOYNA-N

> <FORMULA>
C8H10O8S

> <MOLECULAR_WEIGHT>
266.22

> <EXACT_MASS>
266.009638456

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
22.302048348089773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-3-methoxy-5-(sulfooxy)cyclohexa-1,5-diene-1-carboxylic acid

> <JCHEM_LOGP>
-3.102484617895818

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.219118378078632

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9629943308694875

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7840847518223373

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
55.19670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3-methoxy-5-(sulfooxy)cyclohexa-1,5-diene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334427 (3-Methylgallic acid 5-sulfate)
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PDB for NP0334427 (3-Methylgallic acid 5-sulfate)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0       2.667   4.620   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.874  -2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.206  -2.310   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0      -1.334  -2.310   0.000  0.00  0.00           S+0
CONECT    1   15                                                            
CONECT    2    4    5                                                       
CONECT    3    4    6                                                       
CONECT    4    2    3    8                                                  
CONECT    5    2    7   15                                                  
CONECT    6    3    7   16                                                  
CONECT    7    5    6    9                                                  
CONECT    8    4   10   11                                                  
CONECT    9    7                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12   17                                                            
CONECT   13   17                                                            
CONECT   14   17                                                            
CONECT   15    1    5                                                       
CONECT   16    6   17                                                       
CONECT   17   12   13   14   16                                             
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

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3D PDB for NP0334427 (3-Methylgallic acid 5-sulfate)
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SMILES for NP0334427 (3-Methylgallic acid 5-sulfate)
COC1C=C(C=C(OS(O)(=O)=O)C1O)C(O)=O
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INCHI for NP0334427 (3-Methylgallic acid 5-sulfate)
InChI=1/C8H10O8S/c1-15-5-2-4(8(10)11)3-6(7(5)9)16-17(12,13)14/h2-3,5,7,9H,1H3,(H,10,11)(H,12,13,14)
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View in JSmol
Synonyms
ValueSource
3-Methylgallate 5-sulfateGenerator
3-Methylgallate 5-sulphateGenerator
3-Methylgallic acid 5-sulfuric acidGenerator
3-Methylgallic acid 5-sulphuric acidGenerator
Chemical FormulaC8H10O8S
Average Mass266.2200 Da
Monoisotopic Mass266.00964 Da
IUPAC Name4-hydroxy-3-methoxy-5-(sulfooxy)cyclohexa-1,5-diene-1-carboxylic acid
Traditional Name4-hydroxy-3-methoxy-5-(sulfooxy)cyclohexa-1,5-diene-1-carboxylic acid
CAS Registry NumberNot Available
SMILES
COC1C=C(C=C(OS(O)(=O)=O)C1O)C(O)=O
InChI Identifier
InChI=1/C8H10O8S/c1-15-5-2-4(8(10)11)3-6(7(5)9)16-17(12,13)14/h2-3,5,7,9H,1H3,(H,10,11)(H,12,13,14)
InChI KeyJIMIRVGENXXZSQ-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group).
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassOrganic sulfuric acids and derivatives  
Sub ClassSulfuric acid esters  
Direct ParentSulfuric acid monoesters  
Alternative Parents
Substituents
  • Sulfate-ester
    • 

  • Sulfuric acid monoester
    • 

  • Secondary alcohol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
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-3.1ChemAxon
pKa (Strongest Acidic)-2ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area130.36 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity55.2 m³·mol⁻¹ChemAxon
Polarizability22.3 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB 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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References