1-[3-(2-hydroxyethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
PubChem CID: 21596137
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| Compound Synonyms | CHEMBL519639 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 417.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1-[3-(2-hydroxyethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -1.1 |
| Is Pains | False |
| Molecular Formula | C16H22O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NHMZPJFIGAJCPH-IBEHDNSVSA-N |
| Fcsp3 | 0.5625 |
| Rotatable Bond Count | 6.0 |
| Compound Name | 1-[3-(2-hydroxyethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.131 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 342.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 342.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9577327999999998 |
| Inchi | InChI=1S/C16H22O8/c1-8(19)9-2-3-11(10(6-9)4-5-17)23-16-15(22)14(21)13(20)12(7-18)24-16/h2-3,6,12-18,20-22H,4-5,7H2,1H3/t12-,13-,14+,15-,16-/m1/s1 |
| Smiles | CC(=O)C1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CCO |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helichrysum Italicum (Plant) Rel Props:Source_db:cmaup_ingredients