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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
DescriptionStarch acetate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Starch acetate was first documented in 2022 (PMID: 35868756). Based on a literature review a small amount of articles have been published on Starch acetate (PMID: 38781893) (PMID: 38388040) (PMID: 35282008).
Structure
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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
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3D MOL for NP0335925 (Starch acetate)

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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

$$$$

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3D-SDF for NP0335925 (Starch acetate)
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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 Name[4,5-bis(acetyloxy)-3,6-dihydroxyoxan-2-yl]methyl acetate
Traditional Name[4,5-bis(acetyloxy)-3,6-dihydroxyoxan-2-yl]methyl acetate
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
DescriptionThis compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassTricarboxylic acids and derivatives  
Direct ParentTricarboxylic acids and derivatives  
Alternative Parents
Substituents
  • Tricarboxylic acid or derivatives
    • 

  • Oxane
    • 

  • Monosaccharide
    • 

  • Secondary alcohol
    • 

  • Hemiacetal
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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-1.6ChemAxon
pKa (Strongest Acidic)11.31ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area128.59 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity63.38 m³·mol⁻¹ChemAxon
Polarizability28.78 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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. 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  ] 
  3. 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  ] 
  4. 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  ]