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Showing NP-Card for (2s,4s,5s,6r)-6-methyloxane-2,4,5-triol (NP0236049)

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Record Information
Version2.0
Created at2022-09-06 18:51:07 UTC
Updated at2022-09-06 18:51:07 UTC
NP-MRD IDNP0236049
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2s,4s,5s,6r)-6-methyloxane-2,4,5-triol
DescriptionAlpha-D-Digitoxopyranose 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. Based on a literature review very few articles have been published on alpha-D-Digitoxopyranose.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0236049 ((2s,4s,5s,6r)-6-methyloxane-2,4,5-triol)


  Mrv1652309062220512D          

 10 10  0  0  1  0            999 V2000
    0.7145    2.0625    0.0000 C   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  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   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
    0.0000    0.0000    0.0000 C   0  0  2  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
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  6  0  0  0
M  END
Download

3D MOL for NP0236049 ((2s,4s,5s,6r)-6-methyloxane-2,4,5-triol)

     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.3383    0.8750    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611    0.5585    0.0695 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2503    1.4486   -0.8003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222    1.2947   -0.8210 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6631    2.4125   -0.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6130    0.0744   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8147   -1.1642   -0.4098 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1002   -2.0873    0.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461   -0.8343   -0.4962 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4573   -1.7105    0.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457    1.9319   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6943    0.5857    1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8416    0.2292   -0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095    0.6222    1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4932    1.3125   -1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448    2.3480   -0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5959    0.2551    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6617   -0.1241   -0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1009   -1.6590   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925   -2.9228    0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0096   -0.8002   -1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485   -2.6460   -0.0938 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  1
  4 15  1  6
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  6
  8 20  1  0
  9 21  1  6
 10 22  1  0
M  END
Download

3D SDF for NP0236049 ((2s,4s,5s,6r)-6-methyloxane-2,4,5-triol)


  Mrv1652309062220512D          

 10 10  0  0  1  0            999 V2000
    0.7145    2.0625    0.0000 C   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  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   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
    0.0000    0.0000    0.0000 C   0  0  2  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
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0236049

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O4/c1-3-6(9)4(7)2-5(8)10-3/h3-9H,2H2,1H3/t3-,4+,5+,6-/m1/s1

> <INCHI_KEY>
FDWRIIDFYSUTDP-DPYQTVNSSA-N

> <FORMULA>
C6H12O4

> <MOLECULAR_WEIGHT>
148.158

> <EXACT_MASS>
148.073558866

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.450077391763589

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5S,6R)-6-methyloxane-2,4,5-triol

> <JCHEM_LOGP>
-0.9849911883333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.245157360801798

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.309899598973004

> <JCHEM_PKA_STRONGEST_BASIC>
-3.252379299409065

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
32.869

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5S,6R)-6-methyloxane-2,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0236049 ((2s,4s,5s,6r)-6-methyloxane-2,4,5-triol)

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PDB for NP0236049 ((2s,4s,5s,6r)-6-methyloxane-2,4,5-triol)
HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    2   10                                                  
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

Download
3D PDB for NP0236049 ((2s,4s,5s,6r)-6-methyloxane-2,4,5-triol)
Download
SMILES for NP0236049 ((2s,4s,5s,6r)-6-methyloxane-2,4,5-triol)
C[C@H]1O[C@H](O)C[C@H](O)[C@@H]1O
Download
INCHI for NP0236049 ((2s,4s,5s,6r)-6-methyloxane-2,4,5-triol)
InChI=1S/C6H12O4/c1-3-6(9)4(7)2-5(8)10-3/h3-9H,2H2,1H3/t3-,4+,5+,6-/m1/s1
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View in JSmol
Synonyms
ValueSource
a-D-DigitoxopyranoseGenerator
Α-D-digitoxopyranoseGenerator
Chemical FormulaC6H12O4
Average Mass148.1580 Da
Monoisotopic Mass148.07356 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
C[C@H]1O[C@H](O)C[C@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C6H12O4/c1-3-6(9)4(7)2-5(8)10-3/h3-9H,2H2,1H3/t3-,4+,5+,6-/m1/s1
InChI KeyFDWRIIDFYSUTDP-DPYQTVNSSA-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 OriginNot Available
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
    • 

  • Hemiacetal
    • 

  • 1,2-diol
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID5024071  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6543736  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]