Melibiose
PubChem CID: 440658
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| Compound Synonyms | melibiose, D-Melibiose, Gal-alpha(1,6)Glc, D-mellibiose, 6-O-(alpha-D-Galactopyranosyl)-D-glucopyranose, D-Gal-alpha1->6D-Glucose, CHEBI:28053, alpha-D-Gal-(1->6)-D-Glc, 6-O-alpha-D-Galactopyranosyl-D-glucopyranose, alpha-D-galactosyl-(1->6)-D-glucose, 585-99-9, D-Gal-alpha(1->6)-D-glucose, alpha-D-Galp-(1->6)-D-Glc, alpha-D-Galp-(1->6)-D-Glcp, 6-(alpha-D-galactosido)-D-glucose, D-Glucose, 6-O-alpha-D-galactopyranosyl-, alpha-D-galactopyranosyl-1-6-D-glucopyranose, (3R,4S,5S,6R)-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol, D-Melibiose anhydrous, 6-O-alpha-D-Galactopyranosyl-D-glucose, WURCS=2.0/2,2,1/(a2122h-1x_1-5)(a2112h-1a_1-5)/1-2/a6-b1, WURCS=2.0/2,2,1/[a2122h-1x_1-5][a2112h-1a_1-5]/1-2/a6-b1, (3R,4S,5S,6R)-6-((((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)methyl)oxane-2,3,4,5-tetrol, (3R,4S,5S,6R)-6-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxane-2,3,4,5-tetrol, (3R,4S,5S,6R)-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol, alpha-D(+)-Melibiose Hydrate, Melibiose (8CI), 6-O-a-D-Galactopyranosyl-D-glucose, D-(+)-Melibiose, D-Melibiose, NSC 2028, MELIBIOSE [INCI], bmse000233, Epitope ID:140529, Melibiose (VAN) (8CI), SCHEMBL2504901, DLRVVLDZNNYCBX-ABXHMFFYSA-N, DTXCID901437192, AKOS040749776, OM02328, PD087253, M0050, C05402, alpha-D-galactopyranosyl-(1->6)-D-glucopyranose, 6-O-(a-D-Galactopyranosyl)-D-glucopyranose anhydrous, 209-568-6 |
|---|---|
| Topological Polar Surface Area | 190.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 382.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3R,4S,5S,6R)-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | -4.7 |
| Molecular Formula | C12H22O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DLRVVLDZNNYCBX-ABXHMFFYSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.176 |
| Rotatable Bond Count | 4.0 |
| Logd | -2.984 |
| Compound Name | Melibiose |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 342.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 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(O2)O)O)O)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all