Nystose
PubChem CID: 166775
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| Compound Synonyms | Nystose, 13133-07-8, Fungitetraose, Nistose, 1,1-kestotetraose, Nystose trihydrate, U0MS6Z5RBK, (2R,3R,4S,5S,6R)-2-[(2S,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-6-(hydroxymethyl)oxane-3,4,5-triol, alpha-D-Glucopyranoside, O-beta-D-fructofuranosyl-(2-->1)-O-beta-D-fructofuranosyl-(2-->1)-beta-D-fructofuranosyl, (2R,3R,4S,5S,6R)-2-(((2S,3S,4S,5R)-2-((((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)methyl)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol, UNII-U0MS6Z5RBK, Nystose, analytical standard, GF-3, SCHEMBL1784416, DTXSID20927164, CHEBI:193929, FLDFNEBHEXLZRX-DLQNOBSRSA-N, HY-N1499, s9060, STL564353, AKOS027250832, AKOS030488649, O-beta-D-Fru(2-1)-O-beta-D-fru-(2-1)-O-beta-D-fru-(2-1)-alpha-D-glc, O-Fructofuranosyl-2-1-O-fructofuranosyl-2-1-fructofuranosyl glucopyranoside, CCG-270347, ON07511, Fungitetraose, Nistose, 1,1-Kestotetraose, DA-56351, J409.497B, CS-0017044, N0571, Q27290525, FRUCTOSYL-(2->1)-FRUCTOSYL-(2->1)-FRUCTOSYL-(2->1)-GLUCOSE, beta-D-Fruf-(2->1)-beta-D-Fruf-(2->1)-beta-D-Fruf-(2<-->1)-alpha-D-Glup, hex-2-ulofuranosyl-(2->1)hex-2-ulofuranosyl-(2->1)hex-2-ulofuranosyl hexopyranoside, .ALPHA.-D-GLUCOPYRANOSIDE, O-.BETA.-D-FRUCTOFURANOSYL-(2->1)-O-.BETA.-D-FRUCTOFURANOSYL-(2->1)-.BETA.-D-FRUCTOFURANOSYL, 1-O-(1-O-.BETA.-D-FRUCTOFURANOSYL-.BETA.-D-FRUCTOFURANOSYL)-.BETA.-D-FRUCTOFURANOSYL .ALPHA.-D-GLUCOPYRANOSIDE, alpha-D-Glucopyranoside, O-beta-D-fructofuranosyl-(2-1)-O-beta-D-fructofuranosyl-(2-1)-beta-D-fructofuranosyl, beta-D-fructofuranosyl-(2->1)-beta-D-fructofuranosyl-(2->1)-beta-D-fructofuranosyl alpha-D-glucopyranoside, beta-D-Fructofuranosyl-(2->1)beta-D-fructofuranosyl-(2->1)beta-D-fructofuranosyl alpha-D-glucopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 348.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2(CCC3(CCC4CCCC4)CCCC3)CCCC2)CC1 |
| Np Classifier Class | Polysaccharides |
| Deep Smiles | OC[C@H]O[C@][C@H][C@@H]5O))O))OC[C@@]O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))CO[C@]CO))O[C@@H][C@H][C@@H]5O))O))CO |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2(COC3(COC4CCCO4)CCCO3)CCCO2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 964.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(2S,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-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -7.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H42O21 |
| Scaffold Graph Node Bond Level | C1CCC(OC2(COC3(COC4CCCO4)CCCO3)CCCO2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FLDFNEBHEXLZRX-DLQNOBSRSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -0.137 |
| Rotatable Bond Count | 13.0 |
| Logd | -3.151 |
| Synonyms | fungitetraose, nystose |
| Esol Class | Highly soluble |
| Functional Groups | CO, CO[C@@](C)(C)OC, C[C@](C)(OC)O[C@H](C)OC |
| Compound Name | Nystose |
| 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 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | 1.5346101999999973 |
| Inchi | InChI=1S/C24H42O21/c25-1-8-12(30)16(34)17(35)21(41-8)45-24(20(38)15(33)11(4-28)44-24)7-40-23(19(37)14(32)10(3-27)43-23)6-39-22(5-29)18(36)13(31)9(2-26)42-22/h8-21,25-38H,1-7H2/t8-,9-,10-,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@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Saccharides |
- 1. Outgoing r'ship
FOUND_INto/from Lycoris Radiata (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 2. Outgoing r'ship
FOUND_INto/from Magnolia Kobus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Taraxacum Borealisinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Taraxacum Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Taraxacum Mongolicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Taraxacum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Taraxacum Platycarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all