Nonioside D
PubChem CID: 10741757
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| Compound Synonyms | Nonioside D, (+)-Nonioside D, 1-o-Hexanoyl gentiobioside, UNII-N60Z90J01L, N60Z90J01L, 291293-50-0, 6-O-(beta-D-glucopyranosyl)-1-O-hexanoyl-beta-D-glucopyranose, beta-D-Glucopyranose, 6-o-beta-D-glucopyranosyl-, 1-hexanoate, CHEMBL387909, SCHEMBL7125407, Q27284596, .BETA.-D-GLUCOPYRANOSE, 6-O-.BETA.-D-GLUCOPYRANOSYL-, 1-HEXANOATE, 6-O-(.BETA.-D-GLUCOPYRANOSYL)-1-O-HEXANOYL-.BETA.-D-GLUCOPYRANOSE |
|---|---|
| Topological Polar Surface Area | 196.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 533.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] hexanoate |
| Prediction Hob | 0.0 |
| Xlogp | -2.2 |
| Molecular Formula | C18H32O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HSEIACQHFYAWOA-NDYKIFPOSA-N |
| Fcsp3 | 0.9444444444444444 |
| Logs | -1.216 |
| Rotatable Bond Count | 10.0 |
| Logd | -0.973 |
| Compound Name | Nonioside D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.189 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 440.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.4932404000000007 |
| Inchi | InChI=1S/C18H32O12/c1-2-3-4-5-10(20)30-18-16(26)14(24)12(22)9(29-18)7-27-17-15(25)13(23)11(21)8(6-19)28-17/h8-9,11-19,21-26H,2-7H2,1H3/t8-,9-,11-,12-,13+,14+,15-,16-,17-,18+/m1/s1 |
| Smiles | CCCCCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all