Gentiobiose
PubChem CID: 20056559
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| Compound Synonyms | 554-91-6, 6-O-b-D-Glucopyranosyl-D-glucose, d-gentiobiose, Amygdalose, HF30HB040V, GENTIOBIOSE [MI], DTXSID801017741, EINECS 209-074-0, MFCD00198056, (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal, 6-(.BETA.-D-GLUCOSIDO)-D-GLUCOSE, 6-O-.BETA.-D-GLUCOPYRANOSYL-D-GLUCOSE, D-GLUCOSE, 6-O-.BETA.-D-GLUCOPYRANOSYL-, (2R,3S,4R,5R)-2,3,4,5-Tetrahydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexanal, (2R,4R,5S)-6-[[(2R,4R,5S)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol, ss-Gentiobiose, Gentiobiose (open form), UNII-HF30HB040V, SCHEMBL670074, AYRXSINWFIIFAE-UDKQPYHCSA-N, DTXCID801475935, (2R,3S,4R,5R)-2,3,4,5-TETRAHYDROXY-6-{[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}HEXANAL, AKOS024464980, 6-(BETA-D-GLUCOSIDO)-D-GLUCOSE, beta-D-Glucopyranosyl-(1-6)-D-Glucose, HY-137940, CS-0143053, beta-D-glucopyranosyl-(1->6)-D-glucopyranose, D-GLUCOSE, 6-O-BETA-D-GLUCOPYRANOSYL-, Q27279895, E0A98C0D-7546-435E-9A5F-DB62F8C85889, (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)hexanal, 209-074-0 |
|---|---|
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 367.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal |
| Prediction Hob | 0.0 |
| Xlogp | -5.0 |
| Molecular Formula | C12H22O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AYRXSINWFIIFAE-UDKQPYHCSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | 0.393 |
| Rotatable Bond Count | 8.0 |
| Logd | -2.971 |
| Compound Name | Gentiobiose |
| 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 | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 2.1063586 |
| Inchi | InChI=1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9+,10-,11+,12+/m0/s1 |
| Smiles | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Menyanthes Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients