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Showing NP-Card for Starch acetate (NP0335925)

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Record Information
Version2.0
Created at2024-09-11 03:53:37 UTC
Updated at2024-09-11 03:53:37 UTC
NP-MRD IDNP0335925
Secondary Accession NumbersNone
Natural Product Identification
Common NameStarch acetate
Description It was first documented in 2022 (PMID: 35868756). Based on a literature review a significant number of articles have been published on Starch acetate (PMID: 39272532) (PMID: 38781893) (PMID: 38388040) (PMID: 35282008).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335925 (Starch acetate)


  Mrv2104 05262306252D          

 21 21  0  0  0  0            999 V2000
   -0.3207   -1.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3207   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206    0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422   -0.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0422   -2.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3207   -1.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206   -2.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649   -0.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0422    0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0422    1.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649    1.4034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3207    1.4034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206    1.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422    1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649    1.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4063   -1.4036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4063   -0.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4062    2.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4062    1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1289    1.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 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 20  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
Download

3D MOL for NP0335925 (Starch acetate)

Download
3D SDF for NP0335925 (Starch acetate)

  Mrv2104 05262306252D          

 21 21  0  0  0  0            999 V2000
   -0.3207   -1.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3207   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206    0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422   -0.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0422   -2.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3207   -1.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206   -2.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649   -0.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0422    0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0422    1.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649    1.4034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3207    1.4034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206    1.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422    1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649    1.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4063   -1.4036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4063   -0.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4062    2.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4062    1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1289    1.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 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 20  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335925

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC1OC(O)C(OC(C)=O)C(OC(C)=O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C12H18O9/c1-5(13)18-4-8-9(16)10(19-6(2)14)11(12(17)21-8)20-7(3)15/h8-12,16-17H,4H2,1-3H3

> <INCHI_KEY>
LFSNZQYOCQSGEL-UHFFFAOYNA-N

> <FORMULA>
C12H18O9

> <MOLECULAR_WEIGHT>
306.267

> <EXACT_MASS>
306.09508216

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
28.776954510200795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4,5-bis(acetyloxy)-3,6-dihydroxyoxan-2-yl]methyl acetate

> <JCHEM_LOGP>
-1.609162987

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.044178862918502

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.31000920680567

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6645843797927475

> <JCHEM_POLAR_SURFACE_AREA>
128.59

> <JCHEM_REFRACTIVITY>
63.37790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[4,5-bis(acetyloxy)-3,6-dihydroxyoxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335925 (Starch acetate)
Download
PDB for NP0335925 (Starch acetate)
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  O   UNK     0      -0.599  -1.871   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.599  -0.374   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.599   0.372   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.945  -0.374   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.945  -4.118   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.599  -3.369   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.599  -4.118   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -3.294  -0.374   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.945   0.372   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.945   1.871   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.294   2.620   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.599   2.620   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.599   1.871   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.945   2.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.294   1.871   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.492  -2.620   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.492  -1.124   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.841  -0.374   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.492   4.118   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.492   2.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.841   1.871   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3                                                            
CONECT    5    6                                                            
CONECT    6    1    5    7                                                  
CONECT    7    6                                                            
CONECT    8    9   17                                                       
CONECT    9    2    8   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13    3   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   20                                                       
CONECT   16   17                                                            
CONECT   17    8   16   18                                                  
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20   15   19   21                                                  
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

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3D PDB for NP0335925 (Starch acetate)
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SMILES for NP0335925 (Starch acetate)
CC(=O)OCC1OC(O)C(OC(C)=O)C(OC(C)=O)C1O
Download
INCHI for NP0335925 (Starch acetate)
InChI=1/C12H18O9/c1-5(13)18-4-8-9(16)10(19-6(2)14)11(12(17)21-8)20-7(3)15/h8-12,16-17H,4H2,1-3H3
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View in JSmol
Synonyms
ValueSource
Starch acetic acidGenerator
Chemical FormulaC12H18O9
Average Mass306.2670 Da
Monoisotopic Mass306.09508 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CC(=O)OCC1OC(O)C(OC(C)=O)C(OC(C)=O)C1O
InChI Identifier
InChI=1/C12H18O9/c1-5(13)18-4-8-9(16)10(19-6(2)14)11(12(17)21-8)20-7(3)15/h8-12,16-17H,4H2,1-3H3
InChI KeyLFSNZQYOCQSGEL-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
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. Vidal NP, Bai W, Geng M, Martinez MM: Organocatalytic acetylation of pea starch: Effect of alkanoyl and tartaryl groups on starch acetate performance. Carbohydr Polym. 2022 Oct 15;294:119780. doi: 10.1016/j.carbpol.2022.119780. Epub  2022 Jun 27. [PubMed:35868756  ] 
  2. Zhang S, Wang L, Wang Q, Wang Y, Wang L, Du R: Effects of Different Types of Starch on Physicochemical Properties and Microstructure of Beef during Cold Storage. Foods. 2024 Aug 30;13(17):2767. doi: 10.3390/foods13172767. [PubMed:39272532  ] 
  3. Fashi A, Delavar AF, Zamani A, Noshiranzadeh N, Ebadipur H, Ebadipur H, Khanban F: Dielectric barrier discharge plasma pre-treatment to facilitate the acetylation process of corn starch under heating/cooling cycles. Food Chem. 2024 Sep 30;453:139711. doi: 10.1016/j.foodchem.2024.139711. Epub 2024  May 20. [PubMed:38781893  ] 
  4. Yao F, Wu Z, Gu Y, Di Y, Liu Y, Srinivasan V, Lian C, Li Y: Acetylated nanocellulose reinforced hydroxypropyl starch acetate realizing polypropylene replacement for green packaging application. Carbohydr Polym. 2024 May 1;331:121886. doi: 10.1016/j.carbpol.2024.121886. Epub  2024 Feb 1. [PubMed:38388040  ] 
  5. Zhang K, Zhao D, Ma X, Guo D, Tong X, Zhang Y, Qu L: Effect of different starch acetates on the quality characteristics of frozen cooked noodles. Food Sci Nutr. 2022 Jan 28;10(3):678-688. doi: 10.1002/fsn3.2692. eCollection  2022 Mar. [PubMed:35282008  ]