NP-MRD: Showing NP-Card for 2-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (NP0308032)

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Record Information

Version

2.0

Created at

2022-09-11 01:33:22 UTC

Updated at

2022-09-11 01:33:22 UTC

NP-MRD ID

NP0308032

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Description

2-[(6-{[3,4-Dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. 2-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is found in Stellaria media. 2-[(6-{[3,4-Dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181503122D          

 45 48  0  0  0  0            999 V2000
   -2.1837   -1.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767   -2.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247   -1.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177   -1.6930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413   -1.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962   -2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442   -2.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2372   -2.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3148   -3.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1218   -2.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8866   -0.5653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 44 45  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004181503122D          

 45 48  0  0  0  0            999 V2000
   -2.1837   -1.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767   -2.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5343   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413   -1.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962   -2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442   -2.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2372   -2.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3148   -3.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1218   -2.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738   -3.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259   -2.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0328   -3.0907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064   -4.0172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2613   -4.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7764   -5.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441   -5.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863   -4.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712   -5.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3413   -4.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1259   -3.7622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0599   -3.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119   -4.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7471   -4.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0020   -4.8314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -3.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1061   -3.6053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6581   -2.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032   -2.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552   -1.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7003   -0.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2523   -0.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622   -1.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3142   -1.1529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0171   -2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8241   -2.7221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4651   -3.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7200   -3.9483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794   -0.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8314    0.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825    0.6609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796   -0.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8866   -0.5653    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  8 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
  5 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
  3 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0308032

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(CO)(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H42O21/c25-1-6-10(29)13(32)16(35)21(40-6)39-4-9-19(43-22-17(36)14(33)11(30)7(2-26)41-22)15(34)18(37)23(42-9)45-24(5-28)20(38)12(31)8(3-27)44-24/h6-23,25-38H,1-5H2

> <INCHI_KEY>
BVEAURKQZJUQEC-UHFFFAOYSA-N

> <FORMULA>
C24H42O21

> <MOLECULAR_WEIGHT>
666.579

> <EXACT_MASS>
666.221858372

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
61.67915309583687

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.87

> <JCHEM_LOGP>
-8.070506255

> <ALOGPS_LOGS>
-0.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.049591581493432

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.624841006840356

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786130721333814

> <JCHEM_POLAR_SURFACE_AREA>
347.83000000000004

> <JCHEM_REFRACTIVITY>
133.60070000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.20e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  O   UNK     0      -4.076  -3.664   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.570  -3.984   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.539  -2.840   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.033  -3.160   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.997  -2.016   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.504  -2.336   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.980  -3.801   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.949  -4.945   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.443  -4.625   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.588  -5.769   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.094  -5.449   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.124  -6.594   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.155  -5.449   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.661  -5.769   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.879  -7.499   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.354  -8.963   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.449 -10.209   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.082 -10.048   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.894  -8.963   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.800 -10.209   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.370  -7.499   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.835  -7.023   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.112  -7.234   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.142  -8.378   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.395  -7.554   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.870  -9.019   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.425  -6.410   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.931  -6.730   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.962  -5.585   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.486  -4.121   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.516  -2.976   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.041  -1.512   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.071  -0.367   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.023  -3.296   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.053  -2.152   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.499  -4.761   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.005  -5.081   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.468  -5.906   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.944  -7.370   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.521  -0.551   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.552   0.593   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.985  -0.231   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.461   1.234   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.015  -1.375   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -3.522  -1.055   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   44                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   40                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   27                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   23                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15   21                                             
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   12   22                                                  
CONECT   22   21                                                            
CONECT   23   10   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25    8   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   38                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   29   39                                                  
CONECT   39   38                                                            
CONECT   40    5   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42    3   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₄₂O₂₁

Average Mass

666.5790 Da

Monoisotopic Mass

666.22186 Da

IUPAC Name

2-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

OCC1OC(CO)(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C24H42O21/c25-1-6-10(29)13(32)16(35)21(40-6)39-4-9-19(43-22-17(36)14(33)11(30)7(2-26)41-22)15(34)18(37)23(42-9)45-24(5-28)20(38)12(31)8(3-27)44-24/h6-23,25-38H,1-5H2

InChI Key

BVEAURKQZJUQEC-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Stellaria media	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
C-glycosyl compound
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Oxolane
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Primary alcohol
Hydrocarbon derivative
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

a tetrasaccharide (CPD-12464 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-2.9	ALOGPS
logP	-8.1	ChemAxon
logS	-0.11	ALOGPS
pKa (Strongest Acidic)	11.62	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	347.83 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	133.6 m³·mol⁻¹	ChemAxon
Polarizability	61.68 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

75239918

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (NP0308032)

MOL for NP0308032 (2-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0308032 (2-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0308032 (2-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0308032 (2-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0308032 (2-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0308032 (2-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0308032 (2-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0308032 (2-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0308032 (2-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0308032 (2-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)