Sibiricose A3
PubChem CID: 10813903
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| Compound Synonyms | Sibiricose A3, 139726-39-9, NCGC00385222-01_C19H26O13_beta-D-Fructofuranosyl 6-O-(4-hydroxybenzoyl)-alpha-D-glucopyranoside, [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate, DTXSID001347716, AKOS040735891, NCGC00385222-01, NS00097540, beta-D-Fructofuranosyl 6-O-(4-hydroxybenzoyl)-alpha-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 216.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 626.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -2.4 |
| Molecular Formula | C19H26O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CDTIMEVVBBGLIF-OVUASUNJSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -1.348 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.636 |
| Compound Name | Sibiricose A3 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.137 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 462.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8245548000000003 |
| Inchi | InChI=1S/C19H26O13/c20-5-10-13(24)16(27)19(7-21,31-10)32-18-15(26)14(25)12(23)11(30-18)6-29-17(28)8-1-3-9(22)4-2-8/h1-4,10-16,18,20-27H,5-7H2/t10-,11-,12-,13-,14+,15-,16+,18-,19+/m1/s1 |
| Smiles | C1=CC(=CC=C1C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients