NP-MRD: Showing NP-Card for 2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-({[2-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol (NP0216295)

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Record Information

Version

2.0

Created at

2022-09-05 16:11:36 UTC

Updated at

2022-09-05 16:11:36 UTC

NP-MRD ID

NP0216295

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

2-{[3,4-Dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-({[2-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)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-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-({[2-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol is found in Asparagus cochinchinensis. 2-{[3,4-Dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-({[2-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)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


  Mrv1533004241510422D          

 45 48  0  0  0  0            999 V2000
   -1.8266   -5.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621   -4.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9321   -3.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2647   -2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8167   -2.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5618   -1.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127   -2.0676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3673   -4.6177    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
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 44 45  1  0  0  0  0
M  END

     RDKit          3D

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   -7.5889    2.6752    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5459    1.8830   -0.2654 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241510422D          

 45 48  0  0  0  0            999 V2000
   -1.8266   -5.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621   -4.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9321   -3.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2647   -2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8167   -2.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5618   -1.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127   -2.0676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676   -1.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4156   -0.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830   -0.1849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8367   -0.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5041   -0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2578   -0.3711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252    0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6789   -0.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7652   -1.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5721   -0.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8271   -0.0861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9402   -1.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6852   -1.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9006   -2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291   -2.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3527   -2.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3527   -3.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0201   -1.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8047   -2.0818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8390    0.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5064    1.4192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0853    1.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9991    2.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4179    0.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642    1.1205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365   -1.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901   -0.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6046   -1.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191   -0.9474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170    0.4251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031    0.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386    0.7983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5973   -3.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1874   -2.9107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522   -3.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3673   -4.6177    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
  5  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
 14 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
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 13 32  1  0  0  0  0
 32 33  1  0  0  0  0
 10 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 10 40  1  0  0  0  0
 40 41  1  0  0  0  0
  5 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>
NP0216295

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(CO)(OCC2(OCC3OC(OC4(CO)OC(CO)C(O)C4O)C(O)C(O)C3O)OC(CO)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H42O21/c25-1-8-13(31)18(36)22(5-28,42-8)40-7-24(20(38)15(33)10(3-27)44-24)39-4-11-12(30)16(34)17(35)21(41-11)45-23(6-29)19(37)14(32)9(2-26)43-23/h8-21,25-38H,1-7H2

> <INCHI_KEY>
BWVSLABQFSDSOP-UHFFFAOYSA-N

> <FORMULA>
C24H42O21

> <MOLECULAR_WEIGHT>
666.579

> <EXACT_MASS>
666.221858372

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
60.9760792606197

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.00

> <JCHEM_LOGP>
-7.721426455000001

> <ALOGPS_LOGS>
-0.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.965193447348131

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.54138021834871

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6787007343735496

> <JCHEM_POLAR_SURFACE_AREA>
347.83000000000004

> <JCHEM_REFRACTIVITY>
134.47550000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.98e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  O   UNK     0      -3.410 -10.026   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.036  -8.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.131  -7.374   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.607  -5.909   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.361  -5.004   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.391  -3.859   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.915  -2.395   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.330  -3.859   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.806  -2.395   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.776  -1.250   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.022  -0.345   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.428  -0.972   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.674  -0.066   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.081  -0.693   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -7.327   0.212   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -8.734  -0.414   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -8.895  -1.946   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.401  -1.625   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -10.877  -0.161   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -7.355  -1.946   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.879  -3.410   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.414  -3.886   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.094  -5.392   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -8.125  -4.315   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -8.125  -5.855   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -9.371  -3.410   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -10.835  -3.886   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -7.166   1.744   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.412   2.649   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.759   2.370   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.598   3.902   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.513   1.465   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.107   2.092   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.255  -2.395   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.662  -1.768   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.995  -2.538   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.329  -1.768   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.501  -0.237   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.645   0.794   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.006   0.083   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.632   1.490   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.115  -5.909   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.350  -5.433   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.591  -7.374   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.686  -8.620   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    8   42                                             
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   34   40                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   32                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   28                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20   26                                             
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   17   27                                                  
CONECT   27   26                                                            
CONECT   28   15   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   13   33                                                  
CONECT   33   32                                                            
CONECT   34   10   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   10   41                                                  
CONECT   41   40                                                            
CONECT   42    5   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-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-({[2-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OCC1OC(CO)(OCC2(OCC3OC(OC4(CO)OC(CO)C(O)C4O)C(O)C(O)C3O)OC(CO)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C24H42O21/c25-1-8-13(31)18(36)22(5-28,42-8)40-7-24(20(38)15(33)10(3-27)44-24)39-4-11-12(30)16(34)17(35)21(41-11)45-23(6-29)19(37)14(32)9(2-26)43-23/h8-21,25-38H,1-7H2

InChI Key

BWVSLABQFSDSOP-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
Asparagus cochinchinensis	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
Tetrahydrofuran
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Primary alcohol
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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	-3	ALOGPS
logP	-7.7	ChemAxon
logS	-0.05	ALOGPS
pKa (Strongest Acidic)	11.54	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	13	ChemAxon
Refractivity	134.48 m³·mol⁻¹	ChemAxon
Polarizability	60.98 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

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References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-({[2-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol (NP0216295)

MOL for NP0216295 (2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-({[2-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D MOL for NP0216295 (2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-({[2-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D SDF for NP0216295 (2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-({[2-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D-SDF for NP0216295 (2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-({[2-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol)

PDB for NP0216295 (2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-({[2-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D PDB for NP0216295 (2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-({[2-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol)

SMILES for NP0216295 (2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-({[2-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol)

INCHI for NP0216295 (2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-({[2-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol)

Structure for NP0216295 (2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-({[2-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D Structure for NP0216295 (2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-({[2-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol)