Np mrd loader

Showing NP-Card for Starch, pregelatinized (NP0333923)

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Record Information
Version2.0
Created at2024-09-09 21:16:58 UTC
Updated at2024-09-09 21:16:58 UTC
NP-MRD IDNP0333923
Secondary Accession NumbersNone
Natural Product Identification
Common NameStarch, pregelatinized
DescriptionIt is used as a food additive.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0333923 (Starch, pregelatinized)


  Mrv2104 05242323492D          

 47 50  0  0  0  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   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
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    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
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   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
    9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   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   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4  9  1  0  0  0  0
  4 28  1  0  0  0  0
  5 10  1  0  0  0  0
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 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 24  1  0  0  0  0
 17 35  1  0  0  0  0
 18 25  1  0  0  0  0
 18 36  1  0  0  0  0
 19 26  1  0  0  0  0
 19 37  1  0  0  0  0
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 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 41  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 47  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
Download

3D MOL for NP0333923 (Starch, pregelatinized)

Download
3D SDF for NP0333923 (Starch, pregelatinized)

  Mrv2104 05242323492D          

 47 50  0  0  0  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   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
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    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
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   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
    9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   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   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4  9  1  0  0  0  0
  4 28  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  0  0  0  0
  6 11  1  0  0  0  0
  6 30  1  0  0  0  0
  7 12  1  0  0  0  0
  7 41  1  0  0  0  0
  8 13  1  0  0  0  0
  8 42  1  0  0  0  0
  9 21  1  0  0  0  0
  9 43  1  0  0  0  0
 10 22  1  0  0  0  0
 10 44  1  0  0  0  0
 11 23  1  0  0  0  0
 11 42  1  0  0  0  0
 12 24  1  0  0  0  0
 12 45  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 23  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 24  1  0  0  0  0
 17 35  1  0  0  0  0
 18 25  1  0  0  0  0
 18 36  1  0  0  0  0
 19 26  1  0  0  0  0
 19 37  1  0  0  0  0
 20 27  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 41  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 47  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333923

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(O)C(O)C(OCC2OC(OC3C(O)C(O)C(C)OC3CO)C(O)C(O)C2OC2OC(CO)C(OC)C(O)C2O)OC1CO

> <INCHI_IDENTIFIER>
InChI=1/C27H48O20/c1-8-13(31)14(32)23(11(6-30)42-8)46-27-20(38)17(35)24(47-26-19(37)16(34)22(40-3)10(5-29)44-26)12(45-27)7-41-25-18(36)15(33)21(39-2)9(4-28)43-25/h8-38H,4-7H2,1-3H3

> <INCHI_KEY>
YJISHJVIRFPGGN-UHFFFAOYNA-N

> <FORMULA>
C27H48O20

> <MOLECULAR_WEIGHT>
692.661

> <EXACT_MASS>
692.273893946

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
68.36942873028784

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}methyl)-3,4-dihydroxyoxan-2-yl)oxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol

> <JCHEM_LOGP>
-6.177994181333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.195512246322213

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.757909839326906

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6083126349792445

> <JCHEM_POLAR_SURFACE_AREA>
305.6

> <JCHEM_REFRACTIVITY>
146.05459999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}methyl)-3,4-dihydroxyoxan-2-yl)oxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0333923 (Starch, pregelatinized)
Download
PDB for NP0333923 (Starch, pregelatinized)
HEADER    PROTEIN                                 24-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-MAY-23         0                                  
HETATM    1  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      18.672  -0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      14.670   3.850   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      17.338   2.310   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   39                                                            
CONECT    3   40                                                            
CONECT    4    9   28                                                       
CONECT    5   10   29                                                       
CONECT    6   11   30                                                       
CONECT    7   12   41                                                       
CONECT    8    1   13   42                                                  
CONECT    9    4   21   43                                                  
CONECT   10    5   22   44                                                  
CONECT   11    6   23   42                                                  
CONECT   12    7   24   45                                                  
CONECT   13    8   14   31                                                  
CONECT   14   13   23   32                                                  
CONECT   15   18   21   33                                                  
CONECT   16   19   22   34                                                  
CONECT   17   20   24   35                                                  
CONECT   18   15   25   36                                                  
CONECT   19   16   26   37                                                  
CONECT   20   17   27   38                                                  
CONECT   21    9   15   39                                                  
CONECT   22   10   16   40                                                  
CONECT   23   11   14   46                                                  
CONECT   24   12   17   47                                                  
CONECT   25   18   41   43                                                  
CONECT   26   19   44   47                                                  
CONECT   27   20   45   46                                                  
CONECT   28    4                                                            
CONECT   29    5                                                            
CONECT   30    6                                                            
CONECT   31   13                                                            
CONECT   32   14                                                            
CONECT   33   15                                                            
CONECT   34   16                                                            
CONECT   35   17                                                            
CONECT   36   18                                                            
CONECT   37   19                                                            
CONECT   38   20                                                            
CONECT   39    2   21                                                       
CONECT   40    3   22                                                       
CONECT   41    7   25                                                       
CONECT   42    8   11                                                       
CONECT   43    9   25                                                       
CONECT   44   10   26                                                       
CONECT   45   12   27                                                       
CONECT   46   23   27                                                       
CONECT   47   24   26                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

Download
3D PDB for NP0333923 (Starch, pregelatinized)
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SMILES for NP0333923 (Starch, pregelatinized)
COC1C(O)C(O)C(OCC2OC(OC3C(O)C(O)C(C)OC3CO)C(O)C(O)C2OC2OC(CO)C(OC)C(O)C2O)OC1CO
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INCHI for NP0333923 (Starch, pregelatinized)
InChI=1/C27H48O20/c1-8-13(31)14(32)23(11(6-30)42-8)46-27-20(38)17(35)24(47-26-19(37)16(34)22(40-3)10(5-29)44-26)12(45-27)7-41-25-18(36)15(33)21(39-2)9(4-28)43-25/h8-38H,4-7H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC27H48O20
Average Mass692.6610 Da
Monoisotopic Mass692.27389 Da
IUPAC Name5-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}methyl)-3,4-dihydroxyoxan-2-yl)oxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol
Traditional Name5-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}methyl)-3,4-dihydroxyoxan-2-yl)oxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol
CAS Registry NumberNot Available
SMILES
COC1C(O)C(O)C(OCC2OC(OC3C(O)C(O)C(C)OC3CO)C(O)C(O)C2OC2OC(CO)C(OC)C(O)C2O)OC1CO
InChI Identifier
InChI=1/C27H48O20/c1-8-13(31)14(32)23(11(6-30)42-8)46-27-20(38)17(35)24(47-26-19(37)16(34)22(40-3)10(5-29)44-26)12(45-27)7-41-25-18(36)15(33)21(39-2)9(4-28)43-25/h8-38H,4-7H2,1-3H3
InChI KeyYJISHJVIRFPGGN-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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-6.2ChemAxon
pKa (Strongest Acidic)11.76ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area305.6 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity146.05 m³·mol⁻¹ChemAxon
Polarizability68.37 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Vercruysse J, Peeters E, Fonteyne M, Cappuyns P, Delaet U, Van Assche I, De Beer T, Remon JP, Vervaet C: Use of a continuous twin screw granulation and drying system during formulation development and process optimization. Eur J Pharm Biopharm. 2015 Jan;89:239-47. doi: 10.1016/j.ejpb.2014.12.017. Epub  2014 Dec 17. [PubMed:25528462  ] 
  2. Hong Y, Liu G, Gu Z: Recent advances of starch-based excipients used in extended-release tablets: a review. Drug Deliv. 2016;23(1):12-20. doi: 10.3109/10717544.2014.913324. Epub 2014 May  15. [PubMed:24833274  ] 
  3. Vercruysse J, Delaet U, Van Assche I, Cappuyns P, Arata F, Caporicci G, De Beer T, Remon JP, Vervaet C: Stability and repeatability of a continuous twin screw granulation and drying system. Eur J Pharm Biopharm. 2013 Nov;85(3 Pt B):1031-8. doi:  10.1016/j.ejpb.2013.05.002. Epub 2013 May 21. [PubMed:23702273  ] 
  4. Young PM, Edge S, Staniforth JN, Steele DF, Price R: Dynamic vapor sorption properties of sodium starch glycolate disintegrants. Pharm Dev Technol. 2005;10(2):249-59. doi: 10.1081/pdt-54448. [PubMed:15926674  ]