Beta-Glucan
PubChem CID: 439262
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| Compound Synonyms | beta-Glucan, 9041-22-9, beta-D-Glucan, beta-Glucans, beta-Glucosylglucan, Epiglucan, CCRIS 8998, (2S,3R,4S,5S,6R)-2-[(2R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, UNII-44FQ49X6UN, 44FQ49X6UN, Glucan, beta-D-Glucan from barley, CHEBI:28793, (2S,3R,4S,5S,6R)-2-((2R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-((2R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl)oxyoxan-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol, b-D-glucan-from oat, , A-D-Glucan from barley, SCHEMBL20840281, FYGDTMLNYKFZSV-URKRLVJHSA-N, DTXCID301477748, DTXSID501019881, YO32420, AS-88438, DA-71432, 801-082-8 |
|---|---|
| Topological Polar Surface Area | 269.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 34.0 |
| Description | A glucan molecule is a polysaccharide of D-glucose monomers linked by glycosidic bonds. Many beta-glucans are medically important. beta-Glucan is found in barley. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 641.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -6.9 |
| Molecular Formula | C18H32O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FYGDTMLNYKFZSV-URKRLVJHSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.434 |
| Rotatable Bond Count | 7.0 |
| Logd | -3.645 |
| Synonyms | Beta-d-glucan, Glucan |
| Compound Name | Beta-Glucan |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.169 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 504.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.8288843999999986 |
| Inchi | InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14?,15?,16+,17+,18+/m1/s1 |
| Smiles | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all