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Showing NP-Card for Salicylic acid 2-beta-D-glucoside (NP0046866)

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Record Information
Version2.0
Created at2022-03-17 20:30:48 UTC
Updated at2022-03-17 20:30:48 UTC
NP-MRD IDNP0046866
Secondary Accession NumbersNone
Natural Product Identification
Common NameSalicylic acid 2-beta-D-glucoside
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046866 (Salicylic acid 2-beta-D-glucoside)


  Mrv1533007131513442D          

 26 27  0  0  1  0            999 V2000
    2.1434    2.0625    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
    2.8579    2.4750    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
    0.7145    7.0125    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
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    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
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  5  0  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
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    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
    1.4289    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14  5  1  0  0  0  0
  9 15  1  6  0  0  0
 10 16  1  6  0  0  0
 11 17  1  6  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  1  0  0  0
 21  8  1  0  0  0  0
 21 13  1  0  0  0  0
  8 22  1  6  0  0  0
  9 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  1  0  0  0
 13 26  1  6  0  0  0
M  CHG  1  19  -1
M  END
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3D MOL for NP0046866 (Salicylic acid 2-beta-D-glucoside)

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3D SDF for NP0046866 (Salicylic acid 2-beta-D-glucoside)

  Mrv1533007131513442D          

 26 27  0  0  1  0            999 V2000
    2.1434    2.0625    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
    2.8579    2.4750    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
    0.7145    7.0125    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
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    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
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  5  0  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
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    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
    1.4289    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14  5  1  0  0  0  0
  9 15  1  6  0  0  0
 10 16  1  6  0  0  0
 11 17  1  6  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  1  0  0  0
 21  8  1  0  0  0  0
 21 13  1  0  0  0  0
  8 22  1  6  0  0  0
  9 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  1  0  0  0
 13 26  1  6  0  0  0
M  CHG  1  19  -1
M  END
> <DATABASE_ID>
NP0046866

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=CC=CC=C2C([O-])=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/p-1/t8-,9-,10+,11-,13-/m1/s1

> <INCHI_KEY>
TZPBMNKOLMSJPF-BZNQNGANSA-M

> <FORMULA>
C13H15O8

> <MOLECULAR_WEIGHT>
299.256

> <EXACT_MASS>
299.077241023

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
27.37804075145081

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
-0.9408046909999994

> <ALOGPS_LOGS>
-0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.200150696203181

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.651004078126808

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923462669896

> <JCHEM_POLAR_SURFACE_AREA>
139.51

> <JCHEM_REFRACTIVITY>
78.2766

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.76e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0046866 (Salicylic acid 2-beta-D-glucoside)
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PDB for NP0046866 (Salicylic acid 2-beta-D-glucoside)
HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.000  13.860   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O-1
HETATM   20  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   22  H   UNK     0      -0.000  12.320   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      -1.334  10.010   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       1.334  10.010   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0      -0.000   7.700   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       2.667   7.700   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    6                                                       
CONECT    4    2    7                                                       
CONECT    5    8   14                                                       
CONECT    6    3    7   12                                                  
CONECT    7    4    6   20                                                  
CONECT    8    5    9   21   22                                             
CONECT    9    8   10   15   23                                             
CONECT   10    9   11   16   24                                             
CONECT   11   10   13   17   25                                             
CONECT   12    6   18   19                                                  
CONECT   13   11   20   21   26                                             
CONECT   14    5                                                            
CONECT   15    9                                                            
CONECT   16   10                                                            
CONECT   17   11                                                            
CONECT   18   12                                                            
CONECT   19   12                                                            
CONECT   20    7   13                                                       
CONECT   21    8   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 NP0046866 (Salicylic acid 2-beta-D-glucoside)
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SMILES for NP0046866 (Salicylic acid 2-beta-D-glucoside)
[H][C@]1(CO)O[C@@]([H])(OC2=CC=CC=C2C([O-])=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
Download
INCHI for NP0046866 (Salicylic acid 2-beta-D-glucoside)
InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/p-1/t8-,9-,10+,11-,13-/m1/s1
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View in JSmol
Synonyms
ValueSource
Salicylate 2-b-D-glucosideGenerator
Salicylate 2-beta-D-glucosideGenerator
Salicylate 2-β-D-glucosideGenerator
Salicylic acid 2-b-D-glucosideGenerator
Salicylic acid 2-β-D-glucosideGenerator
Salicylic acid 2-O-&beta;-D-glucosideMetaCyc
Salicylic acid 2-&beta;-D-glucosideMetaCyc
2-O-&beta;-glucopyranosylsalicylic acidMetaCyc
SAGMetaCyc
2-Hydroxybenzoic acid 2-O-&beta;-D-glucosideMetaCyc
Salicylate 2-O-&beta;-D-glucosideGenerator
Chemical FormulaC13H15O8
Average Mass299.2560 Da
Monoisotopic Mass299.07724 Da
IUPAC Name2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate
Traditional Name2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate
CAS Registry NumberNot Available
SMILES
[H][C@]1(CO)O[C@@]([H])(OC2=CC=CC=C2C([O-])=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
InChI Identifier
InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/p-1/t8-,9-,10+,11-,13-/m1/s1
InChI KeyTZPBMNKOLMSJPF-BZNQNGANSA-M
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Ocimum basilicumFooDB
Origanum majoranaFooDB
Salvia rosmarinusFooDB
Thymus vulgarisFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentPhenolic glycosides  
Alternative Parents
Substituents
  • Phenolic glycoside
    • 

  • Hexose monosaccharide
    • 

  • O-glycosyl compound
    • 

  • Benzoic acid or derivatives
    • 

  • Benzoic acid
    • 

  • Phenoxy compound
    • 

  • Benzoyl
    • 

  • Phenol ether
    • 

  • Sugar acid
    • 

  • Monocyclic benzene moiety
    • 

  • Monosaccharide
    • 

  • Benzenoid
    • 

  • Oxane
    • 

  • Secondary alcohol
    • 

  • Acetal
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organoheterocyclic compound
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Polyol
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Primary alcohol
    • 

  • Organic anion
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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-0.88ALOGPS
logP-0.94ChemAxon
logS-0.74ALOGPS
pKa (Strongest Acidic)3.65ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area139.51 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity78.28 m³·mol⁻¹ChemAxon
Polarizability27.38 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB006279  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7099939  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available