Epimelibiose
PubChem CID: 440656
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| Compound Synonyms | Epimelibiose, melibiose, CHEBI:4808, 6-O-alpha-D-mannopyranosyl-alpha-D-galactopyranose, alpha-D-mannopyranosyl-(1->6)-alpha-D-galactopyranose, WURCS=2.0/2,2,1/[a2112h-1x_1-5][a1122h-1a_1-5]/1-2/a6-b1, (2S,3R,4S,5R,6R)-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol, (2S,3R,4S,5R,6R)-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol, WURCS=2.0/2,2,1/(a2112h-1x_1-5)(a1122h-1a_1-5)/1-2/a6-b1, (2S,3R,4S,5R,6R)-6-((((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)methyl)oxane-2,3,4,5-tetrol, (2S,3R,4S,5R,6R)-6-(((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxane-2,3,4,5-tetrol, 6-O-a-D-Mannopyranosyl-a-D-galactopyranose, 6-O-(a-D-Galactopyranosyl)-D-mannopyranose, Q27106486 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 190.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Inchi Key | DLRVVLDZNNYCBX-OVEBFGLASA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Compound Name | Epimelibiose |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.116 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 382.0 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 342.3 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,4S,5R,6R)-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | 1.6596586 |
| Inchi | InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6+,7+,8+,9-,10+,11+,12+/m1/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)O)O)O)O)O)O)O)O |
| Xlogp | -4.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C12H22O11 |
- 1. Outgoing r'ship
FOUND_INto/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients