Securiterpenoside
PubChem CID: 5321222
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| Compound Synonyms | Securiterpenoside, 479677-95-7, 2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid, CHEBI:189466, AKOS040734872, NCGC00385455-01, NS00097858, NCGC00385455-01_C11H18O8_4-(beta-D-Glucopyranosyloxy)-2-methylenebutanoic acid |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 331.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -1.6 |
| Molecular Formula | C11H18O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QJALTHDWQWOLLT-ZBGLXGBJSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -0.22 |
| Rotatable Bond Count | 6.0 |
| Logd | -1.909 |
| Compound Name | Securiterpenoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 278.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 278.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7408438 |
| Inchi | InChI=1S/C11H18O8/c1-5(10(16)17)2-3-18-11-9(15)8(14)7(13)6(4-12)19-11/h6-9,11-15H,1-4H2,(H,16,17)/t6-,7-,8+,9-,11-/m1/s1 |
| Smiles | C=C(CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Securidaca Inappendiculata (Plant) Rel Props:Source_db:cmaup_ingredients