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Showing NP-Card for methyl-β-galactose (NP0183140)

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Record Information
Version2.0
Created at2022-09-03 21:59:47 UTC
Updated at2022-09-03 21:59:47 UTC
NP-MRD IDNP0183140
Secondary Accession NumbersNone
Natural Product Identification
Common Namemethyl-β-galactose
DescriptionMethyl beta-L-glucopyranoside belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. methyl-β-galactose is found in Ferula sinaica. Based on a literature review very few articles have been published on Methyl beta-L-glucopyranoside.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0183140 (methyl-β-galactose)


  Mrv1652309032223592D          

 13 13  0  0  1  0            999 V2000
    0.0000    2.4750    0.0000 C   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    1.2375    0.0000 C   0  0  1  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
    1.4289   -0.0000    0.0000 C   0  0  1  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
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  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
    0.0000    0.0000    0.0000 C   0  0  1  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
    0.0000    0.8250    0.0000 C   0  0  2  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
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  6  0  0  0
M  END
Download

3D MOL for NP0183140 (methyl-β-galactose)

     RDKit          3D

 27 27  0  0  0  0  0  0  0  0999 V2000
    3.2477   -0.2659   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0264    0.2753   -0.6116 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355   -0.2437    0.2104 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3722    0.6956    0.9330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602    1.0735    0.6073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7945    2.2419   -0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1119    3.2819    0.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178    0.0234    0.1277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0040   -0.0198    0.8185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1040   -1.3158    0.2246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8738   -2.3745   -0.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1296   -1.1216   -0.6395 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7508   -2.3258   -0.9351 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2403   -1.3886   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4171    0.0022    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0434    0.1464   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5237   -0.9367    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483    1.5293    1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8258    2.6167   -0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366    1.9674   -1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470    3.2130    0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220    0.2341   -0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0090    0.6002    1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916   -1.4108    1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485   -3.0638    0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899   -0.5482   -1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042   -2.8860   -1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  1
  5 18  1  1
  6 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  6
  9 23  1  0
 10 24  1  1
 11 25  1  0
 12 26  1  6
 13 27  1  0
M  END
Download

3D SDF for NP0183140 (methyl-β-galactose)


  Mrv1652309032223592D          

 13 13  0  0  1  0            999 V2000
    0.0000    2.4750    0.0000 C   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    1.2375    0.0000 C   0  0  1  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
    1.4289   -0.0000    0.0000 C   0  0  1  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
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  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
    0.0000    0.0000    0.0000 C   0  0  1  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
    0.0000    0.8250    0.0000 C   0  0  2  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
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0183140

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7-/m0/s1

> <INCHI_KEY>
HOVAGTYPODGVJG-ZYNSJIGGSA-N

> <FORMULA>
C7H14O6

> <MOLECULAR_WEIGHT>
194.183

> <EXACT_MASS>
194.079038171

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.2963069685144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol

> <JCHEM_LOGP>
-2.2894127143333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200415670112982

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21139322915757

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083281156967

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
40.67459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl-β-galactose

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0183140 (methyl-β-galactose)

Download
PDB for NP0183140 (methyl-β-galactose)
HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334  -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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    3   13                                                  
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

Download
3D PDB for NP0183140 (methyl-β-galactose)
Download
SMILES for NP0183140 (methyl-β-galactose)
CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
Download
INCHI for NP0183140 (methyl-β-galactose)
InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7-/m0/s1
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View in JSmol
Synonyms
ValueSource
Methyl b-L-glucopyranosideGenerator
Methyl β-L-glucopyranosideGenerator
Chemical FormulaC7H14O6
Average Mass194.1830 Da
Monoisotopic Mass194.07904 Da
IUPAC Name(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
Traditional Namemethyl-β-galactose
CAS Registry NumberNot Available
SMILES
CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7-/m0/s1
InChI KeyHOVAGTYPODGVJG-ZYNSJIGGSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Ferula sinaicaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentO-glycosyl compounds  
Alternative Parents
Substituents
  • O-glycosyl compound
    • 

  • Oxane
    • 

  • Monosaccharide
    • 

  • Secondary alcohol
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Acetal
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Alcohol
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic 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-2.3ChemAxon
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area99.38 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.67 m³·mol⁻¹ChemAxon
Polarizability18.3 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 ID5365037  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6997328  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]