NP-MRD: Showing NP-Card for 2-{[6-({6-[4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2h-1,3-benzodioxol-5-yl}oxy)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0269716)

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Record Information

Version

2.0

Created at

2022-09-08 15:17:55 UTC

Updated at

2022-09-08 15:17:55 UTC

NP-MRD ID

NP0269716

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[6-({6-[4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2h-1,3-benzodioxol-5-yl}oxy)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

Sesaminol glucosyl-(1->2)-[glucosyl-(1->6)]-glucoside 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. Sesaminol glucosyl-(1->2)-[glucosyl-(1->6)]-glucoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Sesaminol glucosyl-(1->2)-[glucosyl-(1->6)]-glucoside has been detected, but not quantified in, cereals and cereal products. This could make sesaminol glucosyl-(1->2)-[glucosyl-(1->6)]-glucoside a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061312282D          

 60 68  0  0  0  0            999 V2000
    6.2729    0.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873    0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584   -0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507    1.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2649   -1.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382    1.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873   -0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2729   -0.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8439    0.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8708   -0.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6004   -1.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4444   -1.7010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9279    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
 13  1  1  0  0  0  0
 13  3  2  0  0  0  0
 14  4  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17  2  1  0  0  0  0
 18  5  2  0  0  0  0
 18 14  1  0  0  0  0
 19  3  1  0  0  0  0
 19 17  2  0  0  0  0
 20  4  1  0  0  0  0
 21  5  1  0  0  0  0
 21 20  2  0  0  0  0
 22  6  1  0  0  0  0
 23  7  1  0  0  0  0
 24 10  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 13  1  0  0  0  0
 33 15  1  0  0  0  0
 34 14  1  0  0  0  0
 34 16  1  0  0  0  0
 35 30  1  0  0  0  0
 36 31  1  0  0  0  0
 37 32  1  0  0  0  0
 38 35  1  0  0  0  0
 39  6  1  0  0  0  0
 40  7  1  0  0  0  0
 41 25  1  0  0  0  0
 42 26  1  0  0  0  0
 43 27  1  0  0  0  0
 44 28  1  0  0  0  0
 45 29  1  0  0  0  0
 46 30  1  0  0  0  0
 47 31  1  0  0  0  0
 48 32  1  0  0  0  0
 49  9  1  0  0  0  0
 49 33  1  0  0  0  0
 50  8  1  0  0  0  0
 50 34  1  0  0  0  0
 51 10  1  0  0  0  0
 51 36  1  0  0  0  0
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 52 17  1  0  0  0  0
 53 11  1  0  0  0  0
 53 19  1  0  0  0  0
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 55 21  1  0  0  0  0
 56 18  1  0  0  0  0
 56 38  1  0  0  0  0
 57 22  1  0  0  0  0
 57 36  1  0  0  0  0
 58 23  1  0  0  0  0
 58 37  1  0  0  0  0
 59 24  1  0  0  0  0
 59 38  1  0  0  0  0
 60 35  1  0  0  0  0
 60 37  1  0  0  0  0
M  END

     RDKit          3D

108116  0  0  0  0  0  0  0  0999 V2000
   -0.8113    6.4314    2.4236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642    5.0724    2.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8144    0.2447    0.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4849    0.4452    2.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0269716

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OCC2OC(OC3=CC4=C(OCO4)C=C3C3OCC4C3COC4C3=CC4=C(OCO4)C=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H48O22/c39-6-22-25(41)28(44)31(47)36(57-22)51-10-24-27(43)30(46)35(60-37-32(48)29(45)26(42)23(7-40)58-37)38(59-24)56-18-5-21-20(54-12-55-21)4-14(18)34-16-9-49-33(15(16)8-50-34)13-1-2-17-19(3-13)53-11-52-17/h1-5,15-16,22-48H,6-12H2

> <INCHI_KEY>
IJZGFTCXUSMUHI-UHFFFAOYSA-N

> <FORMULA>
C38H48O22

> <MOLECULAR_WEIGHT>
856.7745

> <EXACT_MASS>
856.26372322

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
83.41146151588035

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[6-({6-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-yl}oxy)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-3.666605049

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.313360024007011

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.847409944051382

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483773177512537

> <JCHEM_POLAR_SURFACE_AREA>
313.06000000000006

> <JCHEM_REFRACTIVITY>
188.69770000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[6-({6-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-yl}oxy)-3,4-dihydroxy-5-{[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                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      11.709   1.411   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.043   0.641   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.376  -0.899   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.471  12.853   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.532  10.543   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.865  -0.549   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.375   3.263   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.530   9.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.561  -3.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.376   0.641   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.635   0.785   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.605   1.929   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.043  -0.899   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.709  -1.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.471  11.313   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.532   9.003   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.864   8.233   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.804  10.543   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.866   8.233   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.198   9.003   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.804   9.003   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.866   6.693   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.531   8.233   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.471   8.233   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.532   5.923   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.042   1.411   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.531   6.693   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.137   9.003   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.199   6.693   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.198   5.923   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.804  13.623   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       9.199  11.313   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -4.138  11.313   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      13.200   9.003   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       5.198  10.543   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -4.138   8.233   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      13.200   5.923   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       7.865   9.003   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -1.471   6.693   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      10.532   4.383   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       8.881   2.943   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       5.359  -0.229   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       1.197   8.233   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      14.187  -1.929   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      12.030  -3.175   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -0.137  10.543   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       9.199   8.233   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       3.864   6.693   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       7.865   5.923   0.000  0.00  0.00           O+0
CONECT    1    2   13                                                       
CONECT    2    1   17                                                       
CONECT    3   13   19                                                       
CONECT    4   14   20                                                       
CONECT    5   18   21                                                       
CONECT    6   22   39                                                       
CONECT    7   23   40                                                       
CONECT    8   15   50                                                       
CONECT    9   16   49                                                       
CONECT   10   24   51                                                       
CONECT   11   52   53                                                       
CONECT   12   54   55                                                       
CONECT   13    1    3   33                                                  
CONECT   14    4   18   34                                                  
CONECT   15    8   16   33                                                  
CONECT   16    9   15   34                                                  
CONECT   17    2   19   52                                                  
CONECT   18    5   14   56                                                  
CONECT   19    3   17   53                                                  
CONECT   20    4   21   54                                                  
CONECT   21    5   20   55                                                  
CONECT   22    6   25   57                                                  
CONECT   23    7   26   58                                                  
CONECT   24   10   27   59                                                  
CONECT   25   22   28   41                                                  
CONECT   26   23   29   42                                                  
CONECT   27   24   30   43                                                  
CONECT   28   25   31   44                                                  
CONECT   29   26   32   45                                                  
CONECT   30   27   35   46                                                  
CONECT   31   28   36   47                                                  
CONECT   32   29   37   48                                                  
CONECT   33   13   15   49                                                  
CONECT   34   14   16   50                                                  
CONECT   35   30   38   60                                                  
CONECT   36   31   51   57                                                  
CONECT   37   32   58   60                                                  
CONECT   38   35   56   59                                                  
CONECT   39    6                                                            
CONECT   40    7                                                            
CONECT   41   25                                                            
CONECT   42   26                                                            
CONECT   43   27                                                            
CONECT   44   28                                                            
CONECT   45   29                                                            
CONECT   46   30                                                            
CONECT   47   31                                                            
CONECT   48   32                                                            
CONECT   49    9   33                                                       
CONECT   50    8   34                                                       
CONECT   51   10   36                                                       
CONECT   52   11   17                                                       
CONECT   53   11   19                                                       
CONECT   54   12   20                                                       
CONECT   55   12   21                                                       
CONECT   56   18   38                                                       
CONECT   57   22   36                                                       
CONECT   58   23   37                                                       
CONECT   59   24   38                                                       
CONECT   60   35   37                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  136    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₈O₂₂

Average Mass

856.7745 Da

Monoisotopic Mass

856.26372 Da

IUPAC Name

2-{[6-({6-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-yl}oxy)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

OCC1OC(OCC2OC(OC3=CC4=C(OCO4)C=C3C3OCC4C3COC4C3=CC4=C(OCO4)C=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C38H48O22/c39-6-22-25(41)28(44)31(47)36(57-22)51-10-24-27(43)30(46)35(60-37-32(48)29(45)26(42)23(7-40)58-37)38(59-24)56-18-5-21-20(54-12-55-21)4-14(18)34-16-9-49-33(15(16)8-50-34)13-1-2-17-19(3-13)53-11-52-17/h1-5,15-16,22-48H,6-12H2

InChI Key

IJZGFTCXUSMUHI-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

Not Available

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
Lignan glycoside
Furanoid lignan
Furofuran lignan skeleton
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Benzodioxole
Furofuran
Benzenoid
Oxane
Tetrahydrofuran
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Polyol
Primary alcohol
Hydrocarbon derivative
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	-1	ALOGPS
logP	-3.7	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	11.85	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	313.06 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	188.7 m³·mol⁻¹	ChemAxon
Polarizability	83.41 Å³	ChemAxon
Number of Rings	9	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

HMDB0041211

DrugBank ID

Not Available

Phenol Explorer Compound ID

609

FoodDB ID

FDB021110

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

85328504

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[6-({6-[4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2h-1,3-benzodioxol-5-yl}oxy)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0269716)

MOL for NP0269716 (2-{[6-({6-[4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2h-1,3-benzodioxol-5-yl}oxy)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0269716 (2-{[6-({6-[4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2h-1,3-benzodioxol-5-yl}oxy)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0269716 (2-{[6-({6-[4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2h-1,3-benzodioxol-5-yl}oxy)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0269716 (2-{[6-({6-[4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2h-1,3-benzodioxol-5-yl}oxy)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0269716 (2-{[6-({6-[4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2h-1,3-benzodioxol-5-yl}oxy)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0269716 (2-{[6-({6-[4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2h-1,3-benzodioxol-5-yl}oxy)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0269716 (2-{[6-({6-[4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2h-1,3-benzodioxol-5-yl}oxy)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0269716 (2-{[6-({6-[4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2h-1,3-benzodioxol-5-yl}oxy)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0269716 (2-{[6-({6-[4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2h-1,3-benzodioxol-5-yl}oxy)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0269716 (2-{[6-({6-[4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2h-1,3-benzodioxol-5-yl}oxy)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)