NP-MRD: Showing NP-Card for 6-[({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]oxane-2,3,4,5-tetrol (NP0277722)

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Record Information

Version

2.0

Created at

2022-09-09 02:29:54 UTC

Updated at

2022-09-09 02:29:54 UTC

NP-MRD ID

NP0277722

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]oxane-2,3,4,5-tetrol

Description

6-[({3,5-Dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]oxane-2,3,4,5-tetrol 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. 6-[({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]oxane-2,3,4,5-tetrol is found in Rhamnus cathartica. 6-[({3,5-Dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]oxane-2,3,4,5-tetrol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201501412D          

 32 34  0  0  0  0            999 V2000
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    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 O   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
    0.7145    1.2375    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 25  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

     RDKit          3D

 64 66  0  0  0  0  0  0  0  0999 V2000
   -6.4979    1.2820    1.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7866    0.6065    0.6898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5835    0.1669    1.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4948    0.4960    0.3568 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3667    0.0001    1.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564   -0.9088    0.2698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2837   -0.3311   -0.0058 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.9372   -1.0153   -0.5697 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180   -1.0796    0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.5988   -0.4786 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3914   -0.6219    0.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6383   -0.5352    0.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4325    0.7802   -1.3730 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3456    0.6493   -2.4373 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1046    1.1133   -1.9697 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0297    2.4761   -2.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0289    0.8423   -0.9142 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3771    1.6419    0.1861 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036   -2.5398   -0.6075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185   -3.1861    0.2971 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2609   -3.8930    1.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849   -2.2440    0.9779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3240   -2.1076    2.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4555    2.0156    0.2554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6969    2.5662    1.5244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6268    2.4177   -0.6127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1708    2.3172   -1.9474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7983    1.5093   -0.4769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0254    0.7531   -1.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4426    0.7948    2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0215    0.3953    0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6008    0.8196   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9928   -1.7232    1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126   -2.0996    0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479   -0.3590    1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4096   -1.2187   -1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4369   -1.3662   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634   -0.0138    0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7921    1.6520   -0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5247    1.5247   -2.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347    0.5265   -2.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4313    3.0174   -1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0218    1.0465   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143    1.1357    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1504   -3.9870   -0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1234   -4.9090    1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2743   -4.0348    0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3803   -3.2795    2.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5940   -2.6995    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965   -1.2582    2.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441    2.3933   -0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4000    3.4850    1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31  2  1  0
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 20 12  1  0
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  1 35  1  0
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  7 39  1  1
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 27 59  1  6
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 29 61  1  1
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 31 63  1  1
 32 64  1  0
M  END


  Mrv1533004201501412D          

 32 34  0  0  0  0            999 V2000
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    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
  7  9  1  0  0  0  0
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 29 31  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0277722

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(O)C(C)OC(OCC3OC(O)C(O)C(O)C3O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O14/c1-4-7(19)10(22)13(25)18(30-4)32-15-8(20)5(2)29-17(14(15)26)28-3-6-9(21)11(23)12(24)16(27)31-6/h4-27H,3H2,1-2H3

> <INCHI_KEY>
BOYXSBZYWFJKTN-UHFFFAOYSA-N

> <FORMULA>
C18H32O14

> <MOLECULAR_WEIGHT>
472.44

> <EXACT_MASS>
472.17920571

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
45.187443136434425

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]oxane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
-2.07

> <JCHEM_LOGP>
-4.380390576

> <ALOGPS_LOGS>
-0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.967397413665363

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.216904293038889

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6190504086600113

> <JCHEM_POLAR_SURFACE_AREA>
228.21999999999997

> <JCHEM_REFRACTIVITY>
97.66260000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.35e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]oxane-2,3,4,5-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   27                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   25                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   25                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   15   24                                                  
CONECT   24   23                                                            
CONECT   25   12    6   26                                                  
CONECT   26   25                                                            
CONECT   27    4   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29    2   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₃₂O₁₄

Average Mass

472.4400 Da

Monoisotopic Mass

472.17921 Da

IUPAC Name

6-[({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]oxane-2,3,4,5-tetrol

Traditional Name

6-[({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]oxane-2,3,4,5-tetrol

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)C(C)OC(OCC3OC(O)C(O)C(O)C3O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C18H32O14/c1-4-7(19)10(22)13(25)18(30-4)32-15-8(20)5(2)29-17(14(15)26)28-3-6-9(21)11(23)12(24)16(27)31-6/h4-27H,3H2,1-2H3

InChI Key

BOYXSBZYWFJKTN-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
Rhamnus cathartica	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
O-glycosyl compound
Glycosyl compound
Oxane
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Alcohol
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	-2.1	ALOGPS
logP	-4.4	ChemAxon
logS	-0.3	ALOGPS
pKa (Strongest Acidic)	11.22	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	228.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	97.66 m³·mol⁻¹	ChemAxon
Polarizability	45.19 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-[({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]oxane-2,3,4,5-tetrol (NP0277722)

MOL for NP0277722 (6-[({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]oxane-2,3,4,5-tetrol)

3D MOL for NP0277722 (6-[({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]oxane-2,3,4,5-tetrol)

3D SDF for NP0277722 (6-[({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]oxane-2,3,4,5-tetrol)

3D-SDF for NP0277722 (6-[({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]oxane-2,3,4,5-tetrol)

PDB for NP0277722 (6-[({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]oxane-2,3,4,5-tetrol)

3D PDB for NP0277722 (6-[({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]oxane-2,3,4,5-tetrol)

SMILES for NP0277722 (6-[({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]oxane-2,3,4,5-tetrol)

INCHI for NP0277722 (6-[({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]oxane-2,3,4,5-tetrol)

Structure for NP0277722 (6-[({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]oxane-2,3,4,5-tetrol)

3D Structure for NP0277722 (6-[({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]oxane-2,3,4,5-tetrol)