NP-MRD: Showing NP-Card for beta-D-Fructofuranosyl-(2->1)-beta-D-fructofuranosyl-(2->6)-alpha-D-glucopyranosyl-(1->2)-beta-D-fructofuranosyl beta-D-fructofuranoside (NP0339584)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-11 22:34:26 UTC

Updated at

2024-09-11 22:34:26 UTC

NP-MRD ID

NP0339584

Secondary Accession Numbers

None

Natural Product Identification

Common Name

beta-D-Fructofuranosyl-(2->1)-beta-D-fructofuranosyl-(2->6)-alpha-D-glucopyranosyl-(1->2)-beta-D-fructofuranosyl beta-D-fructofuranoside

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05272301062D          

 56 60  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
   -1.6772   -3.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -6.6340    0.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3791    0.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9311    1.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7203   -0.7351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5272   -0.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8628   -1.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6833   -1.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9397   -0.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7602   -0.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3877    0.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5592    1.2280    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
    1.6046   -2.1849    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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 17 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 17 37  1  0  0  0  0
 37 38  1  0  0  0  0
 15 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 13 43  1  0  0  0  0
 43 44  1  0  0  0  0
 10 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 10 51  1  0  0  0  0
 51 52  1  0  0  0  0
  5 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
  3 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END


  Mrv2104 05272301062D          

 56 60  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
   -1.6772   -3.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -6.6340    0.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3791    0.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9311    1.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7203   -0.7351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5272   -0.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8628   -1.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6833   -1.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9397   -0.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7602   -0.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3877    0.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5592    1.2280    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
    1.6046   -2.1849    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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 17 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 17 37  1  0  0  0  0
 37 38  1  0  0  0  0
 15 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 13 43  1  0  0  0  0
 43 44  1  0  0  0  0
 10 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 10 51  1  0  0  0  0
 51 52  1  0  0  0  0
  5 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
  3 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339584

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(CO)(OCC2(OCC3OC(OC4(COC5(CO)OC(CO)C(O)C5O)OC(CO)C(O)C4O)C(O)C(O)C3O)OC(CO)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C30H52O26/c31-1-10-16(38)22(44)27(6-35,52-10)49-8-29(24(46)18(40)12(3-33)54-29)48-5-14-15(37)20(42)21(43)26(51-14)56-30(25(47)19(41)13(4-34)55-30)9-50-28(7-36)23(45)17(39)11(2-32)53-28/h10-26,31-47H,1-9H2

> <INCHI_KEY>
WVWDDRFCJKOMSC-UHFFFAOYNA-N

> <FORMULA>
C30H52O26

> <MOLECULAR_WEIGHT>
828.72

> <EXACT_MASS>
828.274681794

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
76.2989350816111

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(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_LOGP>
-9.317722200666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.862059435856123

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.462777826220215

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6858738995022056

> <JCHEM_POLAR_SURFACE_AREA>
426.98000000000013

> <JCHEM_REFRACTIVITY>
167.3262000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(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                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         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  C   UNK     0     -12.384   0.159   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.908   1.624   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -12.938   2.769   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0     -12.545  -1.372   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -14.051  -1.692   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -14.677  -3.099   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -16.209  -3.260   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -14.821  -0.359   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -16.352  -0.198   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -13.790   0.786   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -14.111   2.292   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -7.355  -1.946   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.879  -3.410   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.414  -3.886   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.094  -5.392   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -8.125  -4.315   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -8.125  -5.855   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -9.371  -3.410   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -10.835  -3.886   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -7.166   1.744   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -8.412   2.649   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -5.759   2.370   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.598   3.902   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.513   1.465   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.107   2.092   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.255  -2.395   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.662  -1.768   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.995  -2.538   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.995  -4.078   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       1.501  -0.237   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.645   0.794   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -0.006   0.083   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -0.632   1.490   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -1.115  -5.909   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       0.350  -5.433   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -1.591  -7.374   0.000  0.00  0.00           C+0
HETATM   56  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   55                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8   53                                             
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   45   51                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   43                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   39                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   31   37                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23   29                                             
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   20   30                                                  
CONECT   30   29                                                            
CONECT   31   17   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   17   38                                                  
CONECT   38   37                                                            
CONECT   39   15   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   13   44                                                  
CONECT   44   43                                                            
CONECT   45   10   46                                                       
CONECT   46   45   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   10   52                                                  
CONECT   52   51                                                            
CONECT   53    5   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53    3   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₂O₂₆

Average Mass

828.7200 Da

Monoisotopic Mass

828.27468 Da

IUPAC Name

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

CAS Registry Number

Not Available

SMILES

OCC1OC(CO)(OCC2(OCC3OC(OC4(COC5(CO)OC(CO)C(O)C5O)OC(CO)C(O)C4O)C(O)C(O)C3O)OC(CO)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1/C30H52O26/c31-1-10-16(38)22(44)27(6-35,52-10)49-8-29(24(46)18(40)12(3-33)54-29)48-5-14-15(37)20(42)21(43)26(51-14)56-30(25(47)19(41)13(4-34)55-30)9-50-28(7-36)23(45)17(39)11(2-32)53-28/h10-26,31-47H,1-9H2

InChI Key

WVWDDRFCJKOMSC-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	-9.3	ChemAxon
pKa (Strongest Acidic)	11.46	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	426.98 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	167.33 m³·mol⁻¹	ChemAxon
Polarizability	76.3 Å³	ChemAxon
Number of Rings	5	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

Not Available

References

General References

Not Available

Showing NP-Card for beta-D-Fructofuranosyl-(2->1)-beta-D-fructofuranosyl-(2->6)-alpha-D-glucopyranosyl-(1->2)-beta-D-fructofuranosyl beta-D-fructofuranoside (NP0339584)

MOL for NP0339584 (beta-D-Fructofuranosyl-(2->1)-beta-D-fructofuranosyl-(2->6)-alpha-D-glucopyranosyl-(1->2)-beta-D-fructofuranosyl beta-D-fructofuranoside)

3D MOL for NP0339584 (beta-D-Fructofuranosyl-(2->1)-beta-D-fructofuranosyl-(2->6)-alpha-D-glucopyranosyl-(1->2)-beta-D-fructofuranosyl beta-D-fructofuranoside)

3D SDF for NP0339584 (beta-D-Fructofuranosyl-(2->1)-beta-D-fructofuranosyl-(2->6)-alpha-D-glucopyranosyl-(1->2)-beta-D-fructofuranosyl beta-D-fructofuranoside)

3D-SDF for NP0339584 (beta-D-Fructofuranosyl-(2->1)-beta-D-fructofuranosyl-(2->6)-alpha-D-glucopyranosyl-(1->2)-beta-D-fructofuranosyl beta-D-fructofuranoside)

PDB for NP0339584 (beta-D-Fructofuranosyl-(2->1)-beta-D-fructofuranosyl-(2->6)-alpha-D-glucopyranosyl-(1->2)-beta-D-fructofuranosyl beta-D-fructofuranoside)

3D PDB for NP0339584 (beta-D-Fructofuranosyl-(2->1)-beta-D-fructofuranosyl-(2->6)-alpha-D-glucopyranosyl-(1->2)-beta-D-fructofuranosyl beta-D-fructofuranoside)

SMILES for NP0339584 (beta-D-Fructofuranosyl-(2->1)-beta-D-fructofuranosyl-(2->6)-alpha-D-glucopyranosyl-(1->2)-beta-D-fructofuranosyl beta-D-fructofuranoside)

INCHI for NP0339584 (beta-D-Fructofuranosyl-(2->1)-beta-D-fructofuranosyl-(2->6)-alpha-D-glucopyranosyl-(1->2)-beta-D-fructofuranosyl beta-D-fructofuranoside)

Structure for NP0339584 (beta-D-Fructofuranosyl-(2->1)-beta-D-fructofuranosyl-(2->6)-alpha-D-glucopyranosyl-(1->2)-beta-D-fructofuranosyl beta-D-fructofuranoside)

3D Structure for NP0339584 (beta-D-Fructofuranosyl-(2->1)-beta-D-fructofuranosyl-(2->6)-alpha-D-glucopyranosyl-(1->2)-beta-D-fructofuranosyl beta-D-fructofuranoside)