(3S,4R,6S)-2-(hydroxymethyl)-6-[(3S,4S,6R)-2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]oxy-oxane-3,4,5-triol
PubChem CID: 24802025
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| Compound Synonyms | D-(+)-Cellobiose, 9004-34-6, D-(+)-Cellobiose (Standard), HY-N2325R, 528-50-7, HY-N2325, s4704, AKOS015951283, CCG-267942, CS-0020793, Cellobiose, Cellose, Beta-Cellobiose, D-Cellobiose, A843420, (3S,4R,6S)-2-(hydroxymethyl)-6-[(3S,4S,6R)-2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]oxy-oxane-3,4,5-triol, (3S,4R,6S)-2-(hydroxymethyl)-6-[[(3S,4S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)-3-oxanyl]oxy]oxane-3,4,5-triol, (3S,4R,6S)-2-(HYDROXYMETHYL)-6-{[(3S,4S,6R)-4,5,6-TRIHYDROXY-2-(HYDROXYMETHYL)OXAN-3-YL]OXY}OXANE-3,4,5-TRIOL |
|---|---|
| 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;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,4R,6S)-2-(hydroxymethyl)-6-[(3S,4S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -4.7 |
| Molecular Formula | C12H22O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GUBGYTABKSRVRQ-OMNYSSFVSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.067 |
| Rotatable Bond Count | 4.0 |
| Logd | -2.952 |
| Compound Name | (3S,4R,6S)-2-(hydroxymethyl)-6-[(3S,4S,6R)-2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]oxy-oxane-3,4,5-triol |
| 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 | 0.5508586 |
| Inchi | InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3?,4?,5-,6-,7+,8?,9?,10-,11-,12+/m1/s1 |
| Smiles | C(C1[C@H]([C@H](C([C@@H](O1)O[C@H]2[C@H](C([C@@H](OC2CO)O)O)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Diospyros Kaki (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Senegalia Catechu (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Tadehagi Triquetrum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Trachycarpus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients