Np mrd loader

Showing NP-Card for 1(F)-beta-Fructosyl-sucrose (NP0047214)

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Record Information
Version1.0
Created at2022-03-17 20:36:29 UTC
Updated at2022-03-17 20:36:29 UTC
NP-MRD IDNP0047214
Secondary Accession NumbersNone
Natural Product Identification
Common Name1(F)-beta-Fructosyl-sucrose
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0047214 (1(F)-beta-Fructosyl-sucrose)


  Mrv1652305221920122D          

 44 46  0  0  1  0            999 V2000
   -1.6975    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0979    3.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994   -0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    1.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905    0.6624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3132    3.3593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3789    0.0552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3385    0.0493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6458    3.8442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8269   -0.5579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4685    0.2208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7234    1.0054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9784    3.3593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0732   -0.2223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1714    1.6185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2333    2.5747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1595    0.5982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9524   -0.2938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7110    3.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350   -0.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6458    4.6692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 15 44  1  1  0  0  0
M  END
Download

3D MOL for NP0047214 (1(F)-beta-Fructosyl-sucrose)

Download
3D SDF for NP0047214 (1(F)-beta-Fructosyl-sucrose)

  Mrv1652305221920122D          

 44 46  0  0  1  0            999 V2000
   -1.6975    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0979    3.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994   -0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    1.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905    0.6624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3132    3.3593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3789    0.0552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3385    0.0493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6458    3.8442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8269   -0.5579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4685    0.2208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7234    1.0054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9784    3.3593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0732   -0.2223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1714    1.6185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2333    2.5747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1595    0.5982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9524   -0.2938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7110    3.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350   -0.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -0.7353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    4.6692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9984   -1.3648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0205   -0.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5304    1.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1937    3.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587   -0.6348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3345    0.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732    1.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6356    1.4470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583    2.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9664    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263    2.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455   -0.1222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423    4.1741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6746   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2135   -0.5638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0835    0.8339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942    0.2261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3813    0.2270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784    1.7901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  3  1  6  0  0  0
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  9  6  1  0  0  0  0
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 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
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 16 13  1  0  0  0  0
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 19  2  1  0  0  0  0
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  9 22  1  6  0  0  0
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 31  6  1  0  0  0  0
 31 16  1  0  0  0  0
 32  7  1  0  0  0  0
 32 17  1  0  0  0  0
 15 33  1  6  0  0  0
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  5 34  1  6  0  0  0
  6 35  1  6  0  0  0
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  8 37  1  1  0  0  0
  9 38  1  1  0  0  0
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 12 41  1  1  0  0  0
 13 42  1  6  0  0  0
 14 43  1  1  0  0  0
 15 44  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0047214

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(CO)O[C@@](O)(OC[C@@]2(O[C@@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)O[C@]([H])(CO)[C@@]([H])(O)[C@]2([H])O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C17H30O16/c18-1-5-8(21)11(24)12(25)15(30-5)33-16(13(26)9(22)6(2-19)31-16)4-29-17(28)14(27)10(23)7(3-20)32-17/h5-15,18-28H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12-,13+,14+,15-,16+,17+/m1/s1

> <INCHI_KEY>
WKVUDSJSOXZCJX-VUOLFOLFSA-N

> <FORMULA>
C17H30O16

> <MOLECULAR_WEIGHT>
490.4105

> <EXACT_MASS>
490.153384912

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
44.16521544220656

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.12

> <JCHEM_LOGP>
-6.0510921316666675

> <ALOGPS_LOGS>
0.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.728258600629692

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.27142570610558

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483800008105955

> <JCHEM_POLAR_SURFACE_AREA>
268.67999999999995

> <JCHEM_REFRACTIVITY>
97.5747

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.44e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1F-β-D-fructosylsucrose

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0047214 (1(F)-beta-Fructosyl-sucrose)
Download
PDB for NP0047214 (1(F)-beta-Fructosyl-sucrose)
HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0      -3.169   0.916   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.783   6.747   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.839  -0.058   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.463   3.275   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.662   1.236   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.318   6.271   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.307   0.103   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.632   0.092   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.072   7.176   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.277  -1.041   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.875   0.412   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.350   1.877   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.826   6.271   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.870  -0.415   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.320   3.021   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.302   4.806   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.031   1.117   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.645  -0.548   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.927   5.716   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.465  -1.465   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.108  -1.373   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.072   8.716   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.597  -2.548   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.905  -0.732   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.857   2.197   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.362   6.747   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.536  -1.185   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.491   1.117   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.870   2.648   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.186   2.701   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.842   4.806   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.537   1.437   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.796   4.486   0.000  0.00  0.00           O+0
HETATM   34  H   UNK     0      -2.138  -0.228   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.559   7.792   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       6.859  -1.335   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.399  -1.052   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.700   7.875   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.080  -2.011   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.156   1.557   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.856   0.422   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.737   5.182   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.578   0.424   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.826   3.341   0.000  0.00  0.00           H+0
CONECT    1    5   18                                                       
CONECT    2    6   19                                                       
CONECT    3    7   20                                                       
CONECT    4   16   29                                                       
CONECT    5    1    8   30   34                                             
CONECT    6    2    9   31   35                                             
CONECT    7    3   10   32   36                                             
CONECT    8    5   11   21   37                                             
CONECT    9    6   13   22   38                                             
CONECT   10    7   14   23   39                                             
CONECT   11    8   12   24   40                                             
CONECT   12   11   15   25   41                                             
CONECT   13    9   16   26   42                                             
CONECT   14   10   17   27   43                                             
CONECT   15   12   30   33   44                                             
CONECT   16    4   13   31   33                                             
CONECT   17   14   28   29   32                                             
CONECT   18    1                                                            
CONECT   19    2                                                            
CONECT   20    3                                                            
CONECT   21    8                                                            
CONECT   22    9                                                            
CONECT   23   10                                                            
CONECT   24   11                                                            
CONECT   25   12                                                            
CONECT   26   13                                                            
CONECT   27   14                                                            
CONECT   28   17                                                            
CONECT   29    4   17                                                       
CONECT   30    5   15                                                       
CONECT   31    6   16                                                       
CONECT   32    7   17                                                       
CONECT   33   15   16                                                       
CONECT   34    5                                                            
CONECT   35    6                                                            
CONECT   36    7                                                            
CONECT   37    8                                                            
CONECT   38    9                                                            
CONECT   39   10                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   13                                                            
CONECT   43   14                                                            
CONECT   44   15                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

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3D PDB for NP0047214 (1(F)-beta-Fructosyl-sucrose)
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SMILES for NP0047214 (1(F)-beta-Fructosyl-sucrose)
[H][C@]1(CO)O[C@@](O)(OC[C@@]2(O[C@@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)O[C@]([H])(CO)[C@@]([H])(O)[C@]2([H])O)[C@@]([H])(O)[C@]1([H])O
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INCHI for NP0047214 (1(F)-beta-Fructosyl-sucrose)
InChI=1S/C17H30O16/c18-1-5-8(21)11(24)12(25)15(30-5)33-16(13(26)9(22)6(2-19)31-16)4-29-17(28)14(27)10(23)7(3-20)32-17/h5-15,18-28H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12-,13+,14+,15-,16+,17+/m1/s1
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Synonyms
ValueSource
1(F)-b-Fructosyl-sucroseGenerator
1(F)-Β-fructosyl-sucroseGenerator
Chemical FormulaC17H30O16
Average Mass490.4105 Da
Monoisotopic Mass490.15338 Da
IUPAC Name(2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-({[(2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name1F-β-D-fructosylsucrose
CAS Registry Number470-69-9
SMILES
[H][C@]1(CO)O[C@@](O)(OC[C@@]2(O[C@@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)O[C@]([H])(CO)[C@@]([H])(O)[C@]2([H])O)[C@@]([H])(O)[C@]1([H])O
InChI Identifier
InChI=1S/C17H30O16/c18-1-5-8(21)11(24)12(25)15(30-5)33-16(13(26)9(22)6(2-19)31-16)4-29-17(28)14(27)10(23)7(3-20)32-17/h5-15,18-28H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12-,13+,14+,15-,16+,17+/m1/s1
InChI KeyWKVUDSJSOXZCJX-VUOLFOLFSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium cepaFooDB
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.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentOligosaccharides  
Alternative Parents
Substituents
  • Oligosaccharide
    • 

  • C-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Ketal
    • 

  • Oxane
    • 

  • Tetrahydrofuran
    • 

  • Orthocarboxylic acid derivative
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Acetal
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Primary alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-3.1ALOGPS
logP-6.1ChemAxon
logS0.12ALOGPS
pKa (Strongest Acidic)10.27ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area268.68 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity97.57 m³·mol⁻¹ChemAxon
Polarizability44.17 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB007836  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5459865  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available