Metabolite Glycogen
- Name
- Glycogen
- Description
- Not Available
- Structure
Structure for Glycogen
- Synonyms
- Not Available
- UNII
- 309GSC92U1
- CAS number
- Not Available
- Weight
- Average: 666.5777
Monoisotopic: 666.221858406 - Chemical Formula
- C24H42O21
- InChI Key
- BYSGBSNPRWKUQH-UJDJLXLFSA-N
- InChI
- InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1
- IUPAC Name
- (2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-2-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
- SMILES
- OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
- Reactions
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0400089000-1d73d1e09e9e734b46a3 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014s-0001419000-84fcaf1862a333ec46ba Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0ap4-0207359000-da5dfeef8c375fa4e617 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0i2a-1100094000-b8e8f77c429d08919118 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00n0-3529881000-1c0a069bd5316e851727 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0ar0-9703051000-6890e057414ca71617bf 1H NMR Spectrum 1D NMR Not Applicable 1H NMR Spectrum 1D NMR Not Applicable [1H,1H] 2D NMR Spectrum 2D NMR Not Applicable [1H,13C] 2D NMR Spectrum 2D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 248.8193471 predictedDarkChem Lite v0.1.0 [M-H]- 236.2323471 predictedDarkChem Lite v0.1.0 [M-H]- 230.29398 predictedDeepCCS 1.0 (2019) [M+H]+ 255.0277471 predictedDarkChem Lite v0.1.0 [M+H]+ 237.8633471 predictedDarkChem Lite v0.1.0 [M+H]+ 232.01768 predictedDeepCCS 1.0 (2019) [M+Na]+ 249.7869471 predictedDarkChem Lite v0.1.0 [M+Na]+ 236.9443471 predictedDarkChem Lite v0.1.0 [M+Na]+ 238.28413 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0000757
- KEGG Compound
- C00182
- ChemSpider
- 388322
- ZINC
- ZINC000085551979
- Wikipedia
- Glycogen
- Predicted Properties
Property Value Source Water Solubility 343.0 mg/mL ALOGPS logP -2.7 ALOGPS logP -8.2 Chemaxon logS -0.29 ALOGPS pKa (Strongest Acidic) 11.19 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 21 Chemaxon Hydrogen Donor Count 14 Chemaxon Polar Surface Area 347.83 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 133.16 m3·mol-1 Chemaxon Polarizability 61.39 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon