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Showing NP-Card for Kelose (NP0337046)

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Record Information
Version2.0
Created at2024-09-11 09:02:11 UTC
Updated at2024-09-11 09:02:12 UTC
NP-MRD IDNP0337046
Secondary Accession NumbersNone
Natural Product Identification
Common NameKelose
Description Based on a literature review very few articles have been published on Kelose.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337046 (Kelose)


  Mrv2104 05262311342D          

 34 36  0  0  0  0            999 V2000
    6.4964   13.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107    4.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9052    8.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561    7.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5153   10.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8833   12.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956    5.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4572    8.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987   12.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0206    5.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777    8.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4856   12.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6571   11.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756    6.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6133    9.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4418   11.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    6.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0002    9.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3249   14.0408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0463    4.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491    7.1751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948   10.5450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   13.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5055    4.7965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6902    7.9436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010   12.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440   11.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0602    6.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203    9.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1601    7.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548   11.8748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9407    6.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857    9.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6133   10.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
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 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
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 17 14  1  0  0  0  0
 18  5  1  0  0  0  0
 18 15  1  0  0  0  0
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 21  4  1  0  0  0  0
 22  5  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  1  0  0  0  0
 28 14  1  0  0  0  0
 29 15  1  0  0  0  0
 30  3  1  0  0  0  0
 30 17  1  0  0  0  0
 31  6  1  0  0  0  0
 31 16  1  0  0  0  0
 32  7  1  0  0  0  0
 32 17  1  0  0  0  0
 33  8  1  0  0  0  0
 33 18  1  0  0  0  0
 34 16  1  0  0  0  0
 34 18  1  0  0  0  0
M  END
Download

3D MOL for NP0337046 (Kelose)

Download
3D SDF for NP0337046 (Kelose)

  Mrv2104 05262311342D          

 34 36  0  0  0  0            999 V2000
    6.4964   13.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107    4.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9052    8.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561    7.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5153   10.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8833   12.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956    5.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4572    8.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987   12.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0206    5.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777    8.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4856   12.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6571   11.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756    6.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6133    9.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4418   11.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    6.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0002    9.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3249   14.0408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0463    4.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491    7.1751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948   10.5450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   13.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5055    4.7965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6902    7.9436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010   12.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440   11.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0602    6.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203    9.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1601    7.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548   11.8748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9407    6.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857    9.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6133   10.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17  4  1  0  0  0  0
 17 14  1  0  0  0  0
 18  5  1  0  0  0  0
 18 15  1  0  0  0  0
 19  1  1  0  0  0  0
 20  2  1  0  0  0  0
 21  4  1  0  0  0  0
 22  5  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  1  0  0  0  0
 28 14  1  0  0  0  0
 29 15  1  0  0  0  0
 30  3  1  0  0  0  0
 30 17  1  0  0  0  0
 31  6  1  0  0  0  0
 31 16  1  0  0  0  0
 32  7  1  0  0  0  0
 32 17  1  0  0  0  0
 33  8  1  0  0  0  0
 33 18  1  0  0  0  0
 34 16  1  0  0  0  0
 34 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337046

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(CO)(OCC2OC(CO)(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(5-22)15(29)11(25)8(33-18)3-30-17(4-21)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2

> <INCHI_KEY>
ODEHMIGXGLNAKK-UHFFFAOYNA-N

> <FORMULA>
C18H32O16

> <MOLECULAR_WEIGHT>
504.438

> <EXACT_MASS>
504.16903495

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
46.21740482796787

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[5-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
-6.125130709333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.113950955616094

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.654697007674223

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4558261484434056

> <JCHEM_POLAR_SURFACE_AREA>
268.67999999999995

> <JCHEM_REFRACTIVITY>
101.62480000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{[5-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0337046 (Kelose)
Download
PDB for NP0337046 (Kelose)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      12.127  24.703   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.060   8.953   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.290  15.178   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.705  13.714   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.429  19.845   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.982  23.673   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.965  10.199   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.320  16.323   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.518  24.149   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.505  10.199   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.852  16.162   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.373  23.118   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.693  21.612   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.981  11.664   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.478  17.569   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.158  21.136   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.735  12.569   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.334  18.599   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.806  26.209   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.686   7.547   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.198  13.394   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.897  19.684   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.197  25.655   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.410   8.953   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.622  14.828   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.909  23.594   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       7.549  20.581   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.446  12.140   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      11.985  17.889   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       7.766  13.714   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      11.302  22.166   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.489  11.664   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.000  17.829   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      10.478  19.629   0.000  0.00  0.00           O+0
CONECT    1    6   19                                                       
CONECT    2    7   20                                                       
CONECT    3    8   30                                                       
CONECT    4   17   21                                                       
CONECT    5   18   22                                                       
CONECT    6    1    9   31                                                  
CONECT    7    2   10   32                                                  
CONECT    8    3   11   33                                                  
CONECT    9    6   12   23                                                  
CONECT   10    7   14   24                                                  
CONECT   11    8   15   25                                                  
CONECT   12    9   13   26                                                  
CONECT   13   12   16   27                                                  
CONECT   14   10   17   28                                                  
CONECT   15   11   18   29                                                  
CONECT   16   13   31   34                                                  
CONECT   17    4   14   30   32                                             
CONECT   18    5   15   33   34                                             
CONECT   19    1                                                            
CONECT   20    2                                                            
CONECT   21    4                                                            
CONECT   22    5                                                            
CONECT   23    9                                                            
CONECT   24   10                                                            
CONECT   25   11                                                            
CONECT   26   12                                                            
CONECT   27   13                                                            
CONECT   28   14                                                            
CONECT   29   15                                                            
CONECT   30    3   17                                                       
CONECT   31    6   16                                                       
CONECT   32    7   17                                                       
CONECT   33    8   18                                                       
CONECT   34   16   18                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

Download
3D PDB for NP0337046 (Kelose)
Download
SMILES for NP0337046 (Kelose)
OCC1OC(CO)(OCC2OC(CO)(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O
Download
INCHI for NP0337046 (Kelose)
InChI=1/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(5-22)15(29)11(25)8(33-18)3-30-17(4-21)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC18H32O16
Average Mass504.4380 Da
Monoisotopic Mass504.16903 Da
IUPAC Name2-{[5-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-{[5-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
OCC1OC(CO)(OCC2OC(CO)(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O
InChI Identifier
InChI=1/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(5-22)15(29)11(25)8(33-18)3-30-17(4-21)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2
InChI KeyODEHMIGXGLNAKK-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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-6.1ChemAxon
pKa (Strongest Acidic)11.65ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area268.68 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity101.62 m³·mol⁻¹ChemAxon
Polarizability46.22 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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 ReferencesNot Available