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Showing NP-Card for 2-methoxy-6-methyloxane-3,5-diol (NP0154593)

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Record Information
Version2.0
Created at2022-09-02 11:32:14 UTC
Updated at2022-09-02 11:32:14 UTC
NP-MRD IDNP0154593
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-methoxy-6-methyloxane-3,5-diol
Description2-Methoxy-6-methyloxane-3,5-diol belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. 2-methoxy-6-methyloxane-3,5-diol is found in Bryothamnion triquetrum. 2-Methoxy-6-methyloxane-3,5-diol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0154593 (2-methoxy-6-methyloxane-3,5-diol)


  Mrv1533004161523572D          

 11 11  0  0  0  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  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
    1.4289   -0.0000    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   -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
    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
   -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
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
Download

3D MOL for NP0154593 (2-methoxy-6-methyloxane-3,5-diol)

     RDKit          3D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.0405   -1.3072    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253   -0.7046    0.6427 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364   -0.4492   -0.4644 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1488   -1.1458   -0.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961   -0.6871    0.4252 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3501   -1.5350    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4938    0.7480    0.2108 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5166    1.4738    1.4056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649    1.4686   -0.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561    1.0431   -0.6193 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4005    1.6987    0.5067 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6802   -1.5193    1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527   -0.6881   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420   -2.2493   -0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838   -0.7936   -1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8722   -0.8166    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8346   -1.1010   -0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0263   -1.5502    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696   -2.5700   -0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5210    0.8492   -0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911    1.8380    1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6037    2.5687   -0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    1.3140   -1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4029    1.4506   -1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2918    2.6643    0.4238 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
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  6
  5 16  1  1
  6 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  6
  8 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  6
 11 25  1  0
M  END
Download

3D SDF for NP0154593 (2-methoxy-6-methyloxane-3,5-diol)


  Mrv1533004161523572D          

 11 11  0  0  0  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  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
    1.4289   -0.0000    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   -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
    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
   -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
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0154593

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1OC(C)C(O)CC1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O4/c1-4-5(8)3-6(9)7(10-2)11-4/h4-9H,3H2,1-2H3

> <INCHI_KEY>
DRIBCYZSKHETPK-UHFFFAOYSA-N

> <FORMULA>
C7H14O4

> <MOLECULAR_WEIGHT>
162.185

> <EXACT_MASS>
162.089208931

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.548047527948924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxy-6-methyloxane-3,5-diol

> <ALOGPS_LOGP>
-0.85

> <JCHEM_LOGP>
-0.5522080666666671

> <ALOGPS_LOGS>
0.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.278701759824763

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.265073988225701

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1878249032927837

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
38.0338

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.77e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-6-methyloxane-3,5-diol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0154593 (2-methoxy-6-methyloxane-3,5-diol)

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PDB for NP0154593 (2-methoxy-6-methyloxane-3,5-diol)
HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         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  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  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   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9    3   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0154593 (2-methoxy-6-methyloxane-3,5-diol)
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SMILES for NP0154593 (2-methoxy-6-methyloxane-3,5-diol)
COC1OC(C)C(O)CC1O
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INCHI for NP0154593 (2-methoxy-6-methyloxane-3,5-diol)
InChI=1S/C7H14O4/c1-4-5(8)3-6(9)7(10-2)11-4/h4-9H,3H2,1-2H3
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View in JSmol
Synonyms
ValueSource
Methyl alpha-paratopyranosideMeSH
Methyl 3,6-dideoxy-alpha-D-ribo-hexopyranosideMeSH
Chemical FormulaC7H14O4
Average Mass162.1850 Da
Monoisotopic Mass162.08921 Da
IUPAC Name2-methoxy-6-methyloxane-3,5-diol
Traditional Name2-methoxy-6-methyloxane-3,5-diol
CAS Registry NumberNot Available
SMILES
COC1OC(C)C(O)CC1O
InChI Identifier
InChI=1S/C7H14O4/c1-4-5(8)3-6(9)7(10-2)11-4/h4-9H,3H2,1-2H3
InChI KeyDRIBCYZSKHETPK-UHFFFAOYSA-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
Bryothamnion triquetrumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentHexoses  
Alternative Parents
Substituents
  • Hexose monosaccharide
    • 

  • Oxane
    • 

  • Secondary alcohol
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Acetal
    • 

  • Hydrocarbon derivative
    • 

  • 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-0.85ALOGPS
logP-0.55ChemAxon
logS0.68ALOGPS
pKa (Strongest Acidic)13.27ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area58.92 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.03 m³·mol⁻¹ChemAxon
Polarizability16.55 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 Compound14057271  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]