Inulotetraose
PubChem CID: 101110145
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| Compound Synonyms | Inulotetraose, ZLE6EH4PUM, UNII-ZLE6EH4PUM, 58208-60-9, D-Fructose, o-beta-D-fructofuranosyl-(2->1)-o-beta-D-fructofuranosyl-(2->1)-o-beta-D-fructofuranosyl-(2->1)-, D-Fructose, o-beta-D-fructosyl-(2->1)-o-beta-D-fructosyl-(2->1)-o-beta-D-fructosyl-(2->1)-, D-FRUCTOSE, O-.BETA.-D-FRUCTOFURANOSYL-(2->1)-O-.BETA.-D-FRUCTOFURANOSYL-(2->1)-O-.BETA.-D-FRUCTOFURANOSYL-(2->1)-, D-FRUCTOSE, O-.BETA.-D-FRUCTOSYL-(2->1)-O-.BETA.-D-FRUCTOSYL-(2->1)-O-.BETA.-D-FRUCTOSYL-(2->1)- |
|---|---|
| Topological Polar Surface Area | 356.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 960.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (3S,4R,5R)-1-[(2R,3S,4S,5R)-2-[[(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]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5,6-tetrahydroxyhexan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -8.2 |
| Molecular Formula | C24H42O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KVEFAMTVBXAETD-LJMGQZPQSA-N |
| Fcsp3 | 0.9583333333333334 |
| Logs | -3.265 |
| Rotatable Bond Count | 17.0 |
| Logd | 2.271 |
| Compound Name | Inulotetraose |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 666.222 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 666.222 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 666.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 2.3278101999999974 |
| Inchi | InChI=1S/C24H42O21/c25-1-9(30)14(32)15(33)10(31)5-40-23(20(38)17(35)12(3-27)44-23)7-42-24(21(39)18(36)13(4-28)45-24)8-41-22(6-29)19(37)16(34)11(2-26)43-22/h9,11-21,25-30,32-39H,1-8H2/t9-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22-,23-,24-/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)OC[C@@]3([C@H]([C@@H]([C@H](O3)CO)O)O)OCC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gynochthodes Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients