Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-05-22 15:12:45 UTC
Update Date2022-03-07 02:49:18 UTC
HMDB IDHMDB0003255
Secondary Accession Numbers
  • HMDB03255
Metabolite Identification
Common NameAmylopectin
DescriptionAmylopectin is a highly branched polymer of glucose found in plants. It is one of the two components of starch, the other being amylose. It is insoluble in water. Glucose units are linked in a linear way with α(1→4) bonds. Branching takes place with α(1→6) bonds occurring every 24 to 30 glucose units. Its counterpart in animals is glycogen which has the same composition and structure, but with more extensive branching that occurs every 8 to 12 glucose units. Starch is made of about 80% amylopectin. Amylopectin is highly branched, being formed of 2 000 to 200 000 glucose units. Its inner chains are formed of 20-24 glucose subunits. The glucose residues are linked through alpha-1,4 glycosidic linkages (Wikipedia ).
Structure
Data?1589402989
Synonyms
ValueSource
AmylopectineHMDB
Chemical FormulaC30H52O26
Average Molecular Weight828.7183
Monoisotopic Molecular Weight828.274681836
IUPAC Name(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Nameamylopectin
CAS Registry Number9037-22-3
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=1S/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-/m1/s1
InChI KeyWMGFVAGNIYUEEP-WUYNJSITSA-N
Chemical Taxonomy
Description 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
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point1173.17 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility1000000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-7.027 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility248 g/LALOGPS
logP-2.6ALOGPS
logP-10ChemAxon
logS-0.52ALOGPS
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
Polarizability76.06 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+255.69330932474
DeepCCS[M-H]-253.9730932474
DeepCCS[M-2H]-288.00130932474
DeepCCS[M+Na]+261.96230932474
AllCCS[M+H]+258.832859911
AllCCS[M+H-H2O]+259.132859911
AllCCS[M+NH4]+258.632859911
AllCCS[M+Na]+258.532859911
AllCCS[M-H]-249.732859911
AllCCS[M+Na-2H]-252.632859911
AllCCS[M+HCOO]-255.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AmylopectinOC[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]1O4108.8Standard polar33892256
AmylopectinOC[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]1O5942.6Standard non polar33892256
AmylopectinOC[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]1O6805.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
MSMass Spectrum (Electron Ionization)Not Available2022-08-06Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amylopectin 10V, Positive-QTOFsplash10-01ot-0200109050-1fffec2b84c1b7a333de2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amylopectin 20V, Positive-QTOFsplash10-0002-0401159010-e3eceadd6ec627aae9022017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amylopectin 40V, Positive-QTOFsplash10-0gwk-0901465210-d66fc5ebec96fb33bfd82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amylopectin 10V, Negative-QTOFsplash10-0ar1-0302036490-553d6c95b62f7f6fdbee2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amylopectin 20V, Negative-QTOFsplash10-0a6s-3903228260-91327c895506a02a1c062017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amylopectin 40V, Negative-QTOFsplash10-0fba-2911083100-a241a0c514458b1ef96b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amylopectin 10V, Negative-QTOFsplash10-00or-1000001970-50b8ed54f75b4dddf13f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amylopectin 20V, Negative-QTOFsplash10-05r0-7100003930-4c5f1e1132750262be2a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amylopectin 40V, Negative-QTOFsplash10-0pvi-9411152500-5e494f16f5433108ca742021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amylopectin 10V, Positive-QTOFsplash10-01ta-0200003190-eb1fb8ba8580a968ef712021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amylopectin 20V, Positive-QTOFsplash10-0401-1602208980-ac0df4c87a6785e71fc82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amylopectin 40V, Positive-QTOFsplash10-05r3-9202110300-05250a4e0cdf783ed3352021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue Locations
  • Neuron
  • Skeletal Muscle
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023132
KNApSAcK IDNot Available
Chemspider ID388347
KEGG Compound IDC00317
BioCyc IDCPD-7043
BiGG IDNot Available
Wikipedia LinkAmylopectin
METLIN ID3696
PubChem Compound439207
PDB IDNot Available
ChEBI ID28057
Food Biomarker OntologyNot Available
VMH IDAMYLOPECT900
MarkerDB IDNot Available
Good Scents IDrw1361571
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Giuffre B, Parini R, Rizzuti T, Morandi L, van Diggelen OP, Bruno C, Giuffre M, Corsello G, Mosca F: Severe neonatal onset of glycogenosis type IV: clinical and laboratory findings leading to diagnosis in two siblings. J Inherit Metab Dis. 2004;27(5):609-19. [PubMed:15669676 ]
  2. Yoshikawa H, Dyck PJ, Poduslo JF, Giannini C: Polyglucosan body axonal enlargement increases myelin spiral length but not lamellar number. J Neurol Sci. 1990 Aug;98(1):107-17. [PubMed:2230827 ]
  3. Mishler JM, Ricketts CR, Parkhouse EJ: The catabolism of low molecular weight-hydroxyethylated amylopectin in man. III. Further degradation of excreted polymer fragments. Int J Clin Pharmacol Ther Toxicol. 1980 Mar;18(3):120-1. [PubMed:6155356 ]
  4. Mishler JM, Ricketts CR, Parkhouse EJ, Borberg H, Gross R: The catabolism of low molecular weight-hydroxyethylated amylopectin in man. II. Changes in the urinary molecular profiles. Int J Clin Pharmacol Ther Toxicol. 1980 Jan;18(1):5-9. [PubMed:7364532 ]
  5. Miladi MI, Feki I, Choyakh F, Ben Hmida M, Zouari N, Mhiri C: Polysaccharide storage myopathy--case report and literature review. Clin Neuropathol. 2005 May-Jun;24(3):126-32. [PubMed:15943164 ]