Inulotriose
PubChem CID: 101708615
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| Compound Synonyms | Inulotriose, 58208-59-6, R2NWB86T82, UNII-R2NWB86T82, o-beta-D-Fructofuranosyl-(2->1)-o-beta-D-fructofuranosyl-(2->1)-D-fructose, D-Fructose, o-beta-D-fructofuranosyl-(2->1)-o-beta-D-fructofuranosyl-(2->1)-, CHEBI:193563, O-beta-D-Fructofuranosyl-(2-1)-O-beta-D-fructofuranosyl-(2-1)-D-fructose, D-FRUCTOSE, O-.BETA.-D-FRUCTOFURANOSYL-(2->1)-O-.BETA.-D-FRUCTOFURANOSYL-(2->1)-, O-.BETA.-D-FRUCTOFURANOSYL-(2->1)-O-.BETA.-D-FRUCTOFURANOSYL-(2->1)-D-FRUCTOSE, (3S,4R,5R)-1-(((2R,3S,4S,5R)-2-((((2R,3S,4S,5R)-3,4-Dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl)oxy)methyl)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)-3,4,5,6-tetrahydroxyhexan-2-one, (3S,4R,5R)-1-[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5,6-tetrahydroxyhexan-2-one |
|---|---|
| Topological Polar Surface Area | 277.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 666.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3S,4R,5R)-1-[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5,6-tetrahydroxyhexan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -6.4 |
| Molecular Formula | C18H32O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UVEIHXHNEIMXTD-VORSWSGSSA-N |
| Fcsp3 | 0.9444444444444444 |
| Logs | 0.424 |
| Rotatable Bond Count | 13.0 |
| Logd | -2.977 |
| Compound Name | Inulotriose |
| 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 | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.9098843999999997 |
| Inchi | InChI=1S/C18H32O16/c19-1-7(23)11(25)12(26)8(24)4-31-18(16(30)14(28)10(3-21)34-18)6-32-17(5-22)15(29)13(27)9(2-20)33-17/h7,9-16,19-23,25-30H,1-6H2/t7-,9-,10-,11-,12-,13-,14-,15+,16+,17-,18-/m1/s1 |
| Smiles | C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OC[C@@]2([C@H]([C@@H]([C@H](O2)CO)O)O)OCC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gynochthodes Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients