NP-MRD: Showing NP-Card for Starch, food, modified: distarch phosphate (from sodium trimetaphosphate) (NP0338495)

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Record Information

Version

2.0

Created at

2024-09-11 15:45:15 UTC

Updated at

2024-09-11 15:45:15 UTC

NP-MRD ID

NP0338495

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Starch, food, modified: distarch phosphate (from sodium trimetaphosphate)

Description

Based on a literature review very few articles have been published on Starch, food, modified: Distarch phosphate (from sodium trimetaphosphate).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262318172D          

 63 67  0  0  0  0            999 V2000
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    1.2375    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
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 11 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 53 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END


  Mrv2104 05262318172D          

 63 67  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0338495

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1OC(CO)C(OP(O)(=O)OC2C(C)OC(CO)C(OC3OC(COC4OC(CO)C(OC)C(O)C4O)C(OC4OC(CO)C(OC)C(O)C4O)C(O)C3O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C34H61O28P/c1-10-25(61-63(48,49)62-30-14(8-38)55-31(52-4)20(43)19(30)42)24(47)28(13(7-37)54-10)59-34-23(46)18(41)29(60-33-22(45)17(40)27(51-3)12(6-36)57-33)15(58-34)9-53-32-21(44)16(39)26(50-2)11(5-35)56-32/h10-47H,5-9H2,1-4H3,(H,48,49)

> <INCHI_KEY>
GOKBLTLWMARQRV-UHFFFAOYNA-N

> <FORMULA>
C34H61O28P

> <MOLECULAR_WEIGHT>
948.808

> <EXACT_MASS>
948.308698322

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
87.79808320581562

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy}({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]-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl}oxy)phosphinic acid

> <JCHEM_LOGP>
-7.694435135666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.697021037344989

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.776996902518508

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6825265961577123

> <JCHEM_POLAR_SURFACE_AREA>
420.2800000000001

> <JCHEM_REFRACTIVITY>
193.8231000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy({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]-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl}oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -6.160   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.667 -10.780   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.335 -10.780   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.334 -13.090   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.334 -17.710   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.000 -15.400   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.334 -17.710   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.667 -16.940   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.334 -19.250   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.000 -20.020   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.001 -17.710   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.001 -13.090   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       6.668  -8.470   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   48  P   UNK     0       6.668  -3.850   0.000  0.00  0.00           P+0
HETATM   49  O   UNK     0       5.128  -3.850   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       8.208  -3.850   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       9.336   0.770   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      12.003   0.770   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   47                                                  
CONECT    4    3    5   46                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   45                                                  
CONECT   13   12   14   44                                                  
CONECT   14   13   15   31                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   11                                                       
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   30                                                  
CONECT   21   20   22   29                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   19                                                       
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   22   28                                                       
CONECT   28   27                                                            
CONECT   29   21                                                            
CONECT   30   20                                                            
CONECT   31   14   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34   43                                                  
CONECT   34   33   35   42                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   32                                                       
CONECT   38   36   39                                                       
CONECT   39   38                                                            
CONECT   40   35   41                                                       
CONECT   41   40                                                            
CONECT   42   34                                                            
CONECT   43   33                                                            
CONECT   44   13                                                            
CONECT   45   12                                                            
CONECT   46    4                                                            
CONECT   47    3   48                                                       
CONECT   48   47   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48   52                                                       
CONECT   52   51   53   57                                                  
CONECT   53   52   54   62                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   57   59                                                  
CONECT   57   56   52   58                                                  
CONECT   58   57                                                            
CONECT   59   56                                                            
CONECT   60   55   61                                                       
CONECT   61   60                                                            
CONECT   62   53   63                                                       
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  134    0
END

View in JSmol

Synonyms

Value	Source
Starch, FOOD, modified: distarch phosphoric acid (from sodium trimetaphosphoric acid)	Generator

Chemical Formula

C₃₄H₆₁O₂₈P

Average Mass

948.8080 Da

Monoisotopic Mass

948.30870 Da

IUPAC Name

{[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy}({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]-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl}oxy)phosphinic acid

Traditional Name

[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy({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]-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl}oxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

COC1OC(CO)C(OP(O)(=O)OC2C(C)OC(CO)C(OC3OC(COC4OC(CO)C(OC)C(O)C4O)C(OC4OC(CO)C(OC)C(O)C4O)C(O)C3O)C2O)C(O)C1O

InChI Identifier

InChI=1/C34H61O28P/c1-10-25(61-63(48,49)62-30-14(8-38)55-31(52-4)20(43)19(30)42)24(47)28(13(7-37)54-10)59-34-23(46)18(41)29(60-33-22(45)17(40)27(51-3)12(6-36)57-33)15(58-34)9-53-32-21(44)16(39)26(50-2)11(5-35)56-32/h10-47H,5-9H2,1-4H3,(H,48,49)

InChI Key

GOKBLTLWMARQRV-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	-7.7	ChemAxon
pKa (Strongest Acidic)	1.78	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	420.28 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	193.82 m³·mol⁻¹	ChemAxon
Polarizability	87.8 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

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

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Starch, food, modified: distarch phosphate (from sodium trimetaphosphate) (NP0338495)

MOL for NP0338495 (Starch, food, modified: distarch phosphate (from sodium trimetaphosphate))

3D MOL for NP0338495 (Starch, food, modified: distarch phosphate (from sodium trimetaphosphate))

3D SDF for NP0338495 (Starch, food, modified: distarch phosphate (from sodium trimetaphosphate))

3D-SDF for NP0338495 (Starch, food, modified: distarch phosphate (from sodium trimetaphosphate))

PDB for NP0338495 (Starch, food, modified: distarch phosphate (from sodium trimetaphosphate))

3D PDB for NP0338495 (Starch, food, modified: distarch phosphate (from sodium trimetaphosphate))

SMILES for NP0338495 (Starch, food, modified: distarch phosphate (from sodium trimetaphosphate))

INCHI for NP0338495 (Starch, food, modified: distarch phosphate (from sodium trimetaphosphate))

Structure for NP0338495 (Starch, food, modified: distarch phosphate (from sodium trimetaphosphate))

3D Structure for NP0338495 (Starch, food, modified: distarch phosphate (from sodium trimetaphosphate))