Np mrd loader

Showing NP-Card for Amylopectin (NP0334720)

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Record Information
Version2.0
Created at2024-09-10 19:40:21 UTC
Updated at2024-09-10 19:40:21 UTC
NP-MRD IDNP0334720
Secondary Accession NumbersNone
Natural Product Identification
Common NameAmylopectin
DescriptionAmylopectin belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Amylopectin was first documented in 2024 (PMID: 39292418). Based on a literature review a small amount of articles have been published on Amylopectin (PMID: 39282379) (PMID: 39280943) (PMID: 39277233).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334720 (Amylopectin)

HMDB03255.mol
  Mrv2104 05252322122D          

 56 60  0  0  0  0            999 V2000
   -4.6439    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6439    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.2150    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9294    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2150    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.5009   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 50 56  1  0  0  0  0
M  END
Download

3D MOL for NP0334720 (Amylopectin)

Download
3D SDF for NP0334720 (Amylopectin)
HMDB03255.mol
  Mrv2104 05252322122D          

 56 60  0  0  0  0            999 V2000
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   -4.6439    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0334720

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC[C@H]3O[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)[C@H](O)[C@@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C30H52O26/c31-1-6-11(35)13(37)19(43)28(50-6)55-24-9(4-34)52-27(21(45)16(24)40)48-5-10-25(56-29-20(44)14(38)12(36)7(2-32)51-29)17(41)22(46)30(53-10)54-23-8(3-33)49-26(47)18(42)15(23)39/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28-,29-,30-/s2

> <INCHI_KEY>
WMGFVAGNIYUEEP-XYFCLBBONA-N

> <FORMULA>
C30H52O26

> <MOLECULAR_WEIGHT>
828.72

> <EXACT_MASS>
828.274681794

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
76.88827106804747

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-2-({[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxy-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
-10.015881800666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.793480698848724

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.170788226761134

> <JCHEM_PKA_STRONGEST_BASIC>
-3.68547917613474

> <JCHEM_POLAR_SURFACE_AREA>
426.98000000000013

> <JCHEM_REFRACTIVITY>
165.57660000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-2-({[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxy-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334720 (Amylopectin)
Download
PDB for NP0334720 (Amylopectin)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: HMDB03255.mol                                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0      -8.669   5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.669   3.850   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -7.335   3.080   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -6.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.001   5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.335   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.001   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.668  -1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.331  -0.772   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.335   0.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.668   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.335  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.335  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.002  -6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.668  -5.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.666  -3.852   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.001  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.666   3.081   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.667   1.541   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.002   0.770   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.334   1.542   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.334   3.081   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.000   3.851   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.001   3.081   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.002   1.541   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.334   0.771   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.668   1.541   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.669   3.081   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.335   3.851   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.667   3.851   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.668  -3.080   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.002  -7.700   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.666  -6.160   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.667   0.771   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -0.667   3.851   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      10.002   0.771   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       7.335   5.391   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -4.668   3.080   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -7.335  -1.540   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -7.335   7.700   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -10.002   3.080   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -10.002   6.160   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -4.668   6.160   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.001   1.541   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -7.335   1.540   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -4.669  -6.160   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.001  -1.540   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.668   0.772   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.334  -0.769   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      10.002   3.851   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       2.000   5.391   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -10.002   1.540   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -0.668  -0.770   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       4.668  -0.768   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       8.667  -1.539   0.000  0.00  0.00           O+0
CONECT    1    2    6   43                                                  
CONECT    2    1    3   42                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   39                                                  
CONECT    5    4    6   44                                                  
CONECT    6    5    1   41                                                  
CONECT    7    8   12   46                                                  
CONECT    8    7    9   40                                                  
CONECT    9    8   10   32                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   45                                                  
CONECT   12   11    7   39                                                  
CONECT   13   14   18   32                                                  
CONECT   14   13   15   47                                                  
CONECT   15   14   16   33                                                  
CONECT   16   15   17   34                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13   48                                                  
CONECT   19   20   24   36                                                  
CONECT   20   19   21   35                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   49                                                  
CONECT   23   22   24   31                                                  
CONECT   24   23   19   52                                                  
CONECT   25   26   30   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   50                                                  
CONECT   28   27   29   37                                                  
CONECT   29   28   30   51                                                  
CONECT   30   29   25   38                                                  
CONECT   31   23   25                                                       
CONECT   32    9   13                                                       
CONECT   33   15                                                            
CONECT   34   16                                                            
CONECT   35   20   45                                                       
CONECT   36   19                                                            
CONECT   37   28                                                            
CONECT   38   30                                                            
CONECT   39   12    4                                                       
CONECT   40    8                                                            
CONECT   41    6                                                            
CONECT   42    2   53                                                       
CONECT   43    1                                                            
CONECT   44    5                                                            
CONECT   45   11   35                                                       
CONECT   46    7                                                            
CONECT   47   14                                                            
CONECT   48   18   54                                                       
CONECT   49   22   55                                                       
CONECT   50   27   56                                                       
CONECT   51   29                                                            
CONECT   52   24                                                            
CONECT   53   42                                                            
CONECT   54   48                                                            
CONECT   55   49                                                            
CONECT   56   50                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

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3D PDB for NP0334720 (Amylopectin)
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SMILES for NP0334720 (Amylopectin)
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC[C@H]3O[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)[C@H](O)[C@@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
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INCHI for NP0334720 (Amylopectin)
InChI=1/C30H52O26/c31-1-6-11(35)13(37)19(43)28(50-6)55-24-9(4-34)52-27(21(45)16(24)40)48-5-10-25(56-29-20(44)14(38)12(36)7(2-32)51-29)17(41)22(46)30(53-10)54-23-8(3-33)49-26(47)18(42)15(23)39/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28-,29-,30-/s2
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SynonymsNot Available
Chemical FormulaC30H52O26
Average Mass828.7200 Da
Monoisotopic Mass828.27468 Da
IUPAC Name(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-2-({[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxy-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-2-({[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxy-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC[C@H]3O[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)[C@H](O)[C@@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1/C30H52O26/c31-1-6-11(35)13(37)19(43)28(50-6)55-24-9(4-34)52-27(21(45)16(24)40)48-5-10-25(56-29-20(44)14(38)12(36)7(2-32)51-29)17(41)22(46)30(53-10)54-23-8(3-33)49-26(47)18(42)15(23)39/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28-,29-,30-/s2
InChI KeyWMGFVAGNIYUEEP-XYFCLBBONA-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 oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentOligosaccharides  
Alternative Parents
Substituents
  • Oligosaccharide
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • Oxane
    • 

  • Secondary alcohol
    • 

  • Hemiacetal
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Acetal
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Alcohol
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
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-10ChemAxon
pKa (Strongest Acidic)11.17ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count26ChemAxon
Hydrogen Donor Count17ChemAxon
Polar Surface Area426.98 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity165.58 m³·mol⁻¹ChemAxon
Polarizability76.89 ųChemAxon
Number of Rings5ChemAxon
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 LinkAmylopectin  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Qi M, Jiang L, Song J, Han F, Xu M, Li Y, Ma C, Chen S, Li H: Investigating the Impact of Moisture Levels on Structural Alterations and Physicochemical Properties of Cassava Flour through Extrusion: A Comprehensive Study. Plant Foods Hum Nutr. 2024 Sep 18. doi: 10.1007/s11130-024-01237-z. [PubMed:39292418  ] 
  2. Tripathi A, Donkin RW, Miracle JS, Murphy RD, Patwardhan A, Sinai AP: Dynamics of amylopectin granule accumulation during the course of the chronic Toxoplasma infection is linked to intra-cyst bradyzoite replication. bioRxiv [Preprint]. 2024 Sep 2:2024.09.02.610794. doi: 10.1101/2024.09.02.610794. [PubMed:39282379  ] 
  3. Zhao J, Xu X, Liu S, Jia J, Li M, Huang H, Zhang G, Zhao C: Optimizing wheat prosperity: innovative drip irrigation and nitrogen management strategies for enhanced yield and quality of winter wheat in the Huang-Huai-Hai region. Front Plant Sci. 2024 Aug 30;15:1454205. doi: 10.3389/fpls.2024.1454205.  eCollection 2024. [PubMed:39280943  ] 
  4. Zhao F, Guo J, Zhang G, Zhang L: Insight into konjac glucomannan-retarding deterioration of steamed bread during frozen storage: Quality characteristics, water status, multi-scale structure, and flavor compounds. Food Res Int. 2024 Nov;195:114962. doi: 10.1016/j.foodres.2024.114962. Epub 2024  Aug 28. [PubMed:39277233  ]