Isomaltose
PubChem CID: 439193
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| Compound Synonyms | ISOMALTOSE, 499-40-1, Brachiose, CHEBI:28189, 6-O-alpha-D-Glucopyranosyl-D-glucose, 6-O-alpha-D-glucopyranosyl-D-glucopyranose, (3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol, MFCD00065373, SMR000857202, alpha-1,6-Glucobiose, 6-O-(a-D-Glucopyranosyl)-D-glucopyranose, MLS001333223, MLS001333224, CHEMBL66675, Isomaltose, ~98% (TLC), SCHEMBL1782423, alpha-D-Glc-(1->6)-D-Glc, alpha-D-Glcp-(1->6)-D-Glcp, HMS2236B05, alpha-D-glucosyl-(1->6)-D-glucose, AKOS026749917, OI04560, I0231, 6-O--D-Glucopyranosyl-D-glucose, D-Isomaltose, alpha-D-glucopyranose-(1->6)-D-glucopyranose, alpha-D-glucopyranosyl-(1->6)-D-glucopyranose, C00252, Q28487684, (3R,4S,5S,6R)-6-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)methyl)tetrahydro-2H-pyran-2,3,4,5-tetraol, (3R,4S,5S,6R)-6-({[(2S,3R,4S,5S,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,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol |
|---|---|
| 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 |
| Uniprot Id | Q7ZJM1, P00811, Q13315, Q9UIF8, Q03431 |
| Iupac Name | (3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol |
| Prediction Hob | 0.0 |
| Target Id | NPT524 |
| Xlogp | -4.7 |
| Molecular Formula | C12H22O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DLRVVLDZNNYCBX-RTPHMHGBSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.125 |
| Rotatable Bond Count | 4.0 |
| Logd | -2.936 |
| Compound Name | Isomaltose |
| 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 Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all