Manninotriose
PubChem CID: 5461026
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| Compound Synonyms | Manninotriose, 13382-86-0, 2UTE2T5KRE, CHEBI:31005, alpha-D-Galp-(1->6)-alpha-D-Galp-(1->6)-D-Glu, (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal, D-Gal-alpha1->6D-Gal-alpha1->6D-Glucose, alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-D-glucose, O-alpha-D-galactopyranosyl-(1-6)-O-alpha-D-galactopyranosyl-(1-6)-D-glucose, D-GLUCOSE, O-.ALPHA.-D-GALACTOPYRANOSYL-(1->6)-O-.ALPHA.-D-GALACTOPYRANOSYL-(1->6)-, (2R,3S,4R,5R)-2,3,4,5-TETRAHYDROXY-6-((2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(((2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL)OXYMETHYL)OXAN-2-YL)OXYHEXANAL, Gal(a,1-6)Gal(a,1-6)Glu, MFCD30478852, SCHEMBL207885, HY-N0913, s9082, AKOS030632789, CCG-269724, CS-4173, OM09370, AS-56454, DA-65239, Q61041492, b-D-Galactopyranosyl-(1->6)-b-D-galactopyranosyl-(1->6)-D-galactose, D-GLUCOSE, O-ALPHA-D-GALACTOPYRANOSYL-(1->6)-O-ALPHA-D-GALACTOPYRANOSYL-(1->6)-, (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-((((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)hexanal |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 277.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2)CC1 |
| Np Classifier Class | Disaccharides, Polysaccharides |
| Deep Smiles | O=C[C@@H][C@H][C@@H][C@@H]CO[C@H]O[C@H]CO[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))[C@@H][C@@H][C@H]6O))O))O)))))))O))O))O))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CCC(COC2CCCCO2)OC1 |
| Classyfire Subclass | Fatty acyl glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 625.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -7.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H32O16 |
| Scaffold Graph Node Bond Level | C1CCC(COC2CCCCO2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FZWBNHMXJMCXLU-YRBKNLIBSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9444444444444444 |
| Logs | 0.241 |
| Rotatable Bond Count | 11.0 |
| Logd | -3.318 |
| Synonyms | manninotriose |
| Esol Class | Highly soluble |
| Functional Groups | CC=O, CO, CO[C@H](C)OC |
| Compound Name | Manninotriose |
| 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 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | 2.275584399999999 |
| Inchi | InChI=1S/C18H32O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12-,13-,14-,15+,16+,17-,18-/m0/s1 |
| Smiles | C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O)O)O)O)O)O)O |
| Nring | 2.0 |
| 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 Alisma Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Polygala Senega (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all