NP-MRD: Showing NP-Card for 2-Hydroxypropyl starch (NP0333939)

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Record Information

Version

2.0

Created at

2024-09-09 21:21:09 UTC

Updated at

2024-09-09 21:21:09 UTC

NP-MRD ID

NP0333939

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-Hydroxypropyl starch

Description

It is used in food processing including stabiliser, thickener, moisture control agent, flavour modifier, release agent, handling and firming agent.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05242323532D          

 53 56  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
    8.1612   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    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
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    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
    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
    4.2868   -2.4750    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
    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   -4.1250    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
    4.2868   -1.6500    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
    8.5737   -2.4750    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
    9.2881   -1.2375    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
    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
    3.5724   -2.8875    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
    8.9862   -3.1895    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
    7.8592   -3.7125    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 11  1  0  0  0  0
  2 31  1  0  0  0  0
  3 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5 12  1  0  0  0  0
  5 32  1  0  0  0  0
  6 13  1  0  0  0  0
  6 33  1  0  0  0  0
  7 14  1  0  0  0  0
  7 34  1  0  0  0  0
  8 15  1  0  0  0  0
  8 46  1  0  0  0  0
  9 31  1  0  0  0  0
  9 35  1  0  0  0  0
 10 31  1  0  0  0  0
 10 47  1  0  0  0  0
 11 16  1  0  0  0  0
 11 48  1  0  0  0  0
 12 23  1  0  0  0  0
 12 49  1  0  0  0  0
 13 24  1  0  0  0  0
 13 50  1  0  0  0  0
 14 25  1  0  0  0  0
 14 48  1  0  0  0  0
 15 26  1  0  0  0  0
 15 51  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 25  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 26  1  0  0  0  0
 19 39  1  0  0  0  0
 20 28  1  0  0  0  0
 20 40  1  0  0  0  0
 21 29  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 27  1  0  0  0  0
 22 42  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 30  1  0  0  0  0
 27 47  1  0  0  0  0
 28 46  1  0  0  0  0
 28 49  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 50  1  0  0  0  0
 30 53  1  0  0  0  0
 31 43  1  0  0  0  0
M  END


  Mrv2104 05242323532D          

 53 56  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
    8.1612   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    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
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    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
    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
    4.2868   -2.4750    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
    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   -4.1250    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
    4.2868   -1.6500    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
    8.5737   -2.4750    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
    9.2881   -1.2375    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
    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
    3.5724   -2.8875    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
    8.9862   -3.1895    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
    7.8592   -3.7125    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 11  1  0  0  0  0
  2 31  1  0  0  0  0
  3 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5 12  1  0  0  0  0
  5 32  1  0  0  0  0
  6 13  1  0  0  0  0
  6 33  1  0  0  0  0
  7 14  1  0  0  0  0
  7 34  1  0  0  0  0
  8 15  1  0  0  0  0
  8 46  1  0  0  0  0
  9 31  1  0  0  0  0
  9 35  1  0  0  0  0
 10 31  1  0  0  0  0
 10 47  1  0  0  0  0
 11 16  1  0  0  0  0
 11 48  1  0  0  0  0
 12 23  1  0  0  0  0
 12 49  1  0  0  0  0
 13 24  1  0  0  0  0
 13 50  1  0  0  0  0
 14 25  1  0  0  0  0
 14 48  1  0  0  0  0
 15 26  1  0  0  0  0
 15 51  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 25  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 26  1  0  0  0  0
 19 39  1  0  0  0  0
 20 28  1  0  0  0  0
 20 40  1  0  0  0  0
 21 29  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 27  1  0  0  0  0
 22 42  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 30  1  0  0  0  0
 27 47  1  0  0  0  0
 28 46  1  0  0  0  0
 28 49  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 50  1  0  0  0  0
 30 53  1  0  0  0  0
 31 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333939

> <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)C2OCC(C)(O)CO)OC1CO

> <INCHI_IDENTIFIER>
InChI=1/C31H56O22/c1-11-16(36)17(37)25(14(7-34)48-11)52-29-21(41)19(39)26(15(51-29)8-46-28-20(40)18(38)23(44-3)12(5-32)49-28)53-30-27(47-10-31(2,43)9-35)22(42)24(45-4)13(6-33)50-30/h11-30,32-43H,5-10H2,1-4H3

> <INCHI_KEY>
VYIPQJQYDCRXMM-UHFFFAOYNA-N

> <FORMULA>
C31H56O22

> <MOLECULAR_WEIGHT>
780.767

> <EXACT_MASS>
780.326323443

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
78.15441299015117

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(5-{[3-(2,3-dihydroxy-2-methylpropoxy)-4-hydroxy-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>
-6.574727963333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.330511100317587

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.868232664872542

> <JCHEM_PKA_STRONGEST_BASIC>
-3.442521778608573

> <JCHEM_POLAR_SURFACE_AREA>
335.0600000000001

> <JCHEM_REFRACTIVITY>
167.69880000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-[(5-{[3-(2,3-dihydroxy-2-methylpropoxy)-4-hydroxy-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

$$$$

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      15.234  -3.286   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      18.672  -0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      17.338  -2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      14.670   3.850   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      16.774  -5.954   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      17.338   2.310   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   31                                                            
CONECT    3   44                                                            
CONECT    4   45                                                            
CONECT    5   12   32                                                       
CONECT    6   13   33                                                       
CONECT    7   14   34                                                       
CONECT    8   15   46                                                       
CONECT    9   31   35                                                       
CONECT   10   31   47                                                       
CONECT   11    1   16   48                                                  
CONECT   12    5   23   49                                                  
CONECT   13    6   24   50                                                  
CONECT   14    7   25   48                                                  
CONECT   15    8   26   51                                                  
CONECT   16   11   17   36                                                  
CONECT   17   16   25   37                                                  
CONECT   18   20   23   38                                                  
CONECT   19   21   26   39                                                  
CONECT   20   18   28   40                                                  
CONECT   21   19   29   41                                                  
CONECT   22   24   27   42                                                  
CONECT   23   12   18   44                                                  
CONECT   24   13   22   45                                                  
CONECT   25   14   17   52                                                  
CONECT   26   15   19   53                                                  
CONECT   27   22   30   47                                                  
CONECT   28   20   46   49                                                  
CONECT   29   21   51   52                                                  
CONECT   30   27   50   53                                                  
CONECT   31    2    9   10   43                                             
CONECT   32    5                                                            
CONECT   33    6                                                            
CONECT   34    7                                                            
CONECT   35    9                                                            
CONECT   36   16                                                            
CONECT   37   17                                                            
CONECT   38   18                                                            
CONECT   39   19                                                            
CONECT   40   20                                                            
CONECT   41   21                                                            
CONECT   42   22                                                            
CONECT   43   31                                                            
CONECT   44    3   23                                                       
CONECT   45    4   24                                                       
CONECT   46    8   28                                                       
CONECT   47   10   27                                                       
CONECT   48   11   14                                                       
CONECT   49   12   28                                                       
CONECT   50   13   30                                                       
CONECT   51   15   29                                                       
CONECT   52   25   29                                                       
CONECT   53   26   30                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₅₆O₂₂

Average Mass

780.7670 Da

Monoisotopic Mass

780.32632 Da

IUPAC Name

5-[(5-{[3-(2,3-dihydroxy-2-methylpropoxy)-4-hydroxy-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 Name

CAS Registry Number

Not 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)C2OCC(C)(O)CO)OC1CO

InChI Identifier

InChI=1/C31H56O22/c1-11-16(36)17(37)25(14(7-34)48-11)52-29-21(41)19(39)26(15(51-29)8-46-28-20(40)18(38)23(44-3)12(5-32)49-28)53-30-27(47-10-31(2,43)9-35)22(42)24(45-4)13(6-33)50-30/h11-30,32-43H,5-10H2,1-4H3

InChI Key

VYIPQJQYDCRXMM-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	-6.6	ChemAxon
pKa (Strongest Acidic)	11.87	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	335.06 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	167.7 m³·mol⁻¹	ChemAxon
Polarizability	78.15 Å³	ChemAxon
Number of Rings	4	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Hydroxypropyl starch

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ju B, Zhang C, Zhang S: Thermoresponsive starch derivates with widely tuned LCSTs by introducing short oligo(ethylene glycol) spacers. Carbohydr Polym. 2014 Aug 8;108:307-12. doi: 10.1016/j.carbpol.2014.02.057. Epub 2014 Feb 25. [PubMed:24751278 ]

Showing NP-Card for 2-Hydroxypropyl starch (NP0333939)

MOL for NP0333939 (2-Hydroxypropyl starch)

3D MOL for NP0333939 (2-Hydroxypropyl starch)

3D SDF for NP0333939 (2-Hydroxypropyl starch)

3D-SDF for NP0333939 (2-Hydroxypropyl starch)

PDB for NP0333939 (2-Hydroxypropyl starch)

3D PDB for NP0333939 (2-Hydroxypropyl starch)

SMILES for NP0333939 (2-Hydroxypropyl starch)

INCHI for NP0333939 (2-Hydroxypropyl starch)

Structure for NP0333939 (2-Hydroxypropyl starch)

3D Structure for NP0333939 (2-Hydroxypropyl starch)