Nonioside C
PubChem CID: 11798496
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| Compound Synonyms | Nonioside C, (+)-Nonioside C, 1-o-Octanoyl gentiobioside, UNII-7AS5R92SEM, 291293-49-7, 7AS5R92SEM, 6-O-(beta-D-glucopyranosyl)-1-O-octanoyl-beta-D-glucopyranose, beta-D-Glucopyranose, 6-o-beta-D-glucopyranosyl-, 1-octanoate, [(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] octanoate, 6-GOG cpd, CHEMBL227548, SCHEMBL7124211, Q27266853, .BETA.-D-GLUCOPYRANOSE, 6-O-.BETA.-D-GLUCOPYRANOSYL-, 1-OCTANOATE, 6-O-(.BETA.-D-GLUCOPYRANOSYL)-1-O-OCTANOYL-.BETA.-D-GLUCOPYRANOSE |
|---|---|
| Topological Polar Surface Area | 196.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 563.0 |
| 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] octanoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Molecular Formula | C20H36O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IKEWAMWVJFCTAE-UIBCBTHOSA-N |
| Fcsp3 | 0.95 |
| Logs | -1.664 |
| Rotatable Bond Count | 12.0 |
| Logd | -0.124 |
| Compound Name | Nonioside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.221 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 468.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2155752000000006 |
| Inchi | InChI=1S/C20H36O12/c1-2-3-4-5-6-7-12(22)32-20-18(28)16(26)14(24)11(31-20)9-29-19-17(27)15(25)13(23)10(8-21)30-19/h10-11,13-21,23-28H,2-9H2,1H3/t10-,11-,13-,14-,15+,16+,17-,18-,19-,20+/m1/s1 |
| Smiles | CCCCCCCC(=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