(2S,3R,4R)-3-ethenyl-4-(2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid
PubChem CID: 162904877
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| Topological Polar Surface Area | 163.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 561.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,3R,4R)-3-ethenyl-4-(2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.9 |
| Molecular Formula | C16H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PUEUIRDVQIKCCG-QJLMPORNSA-N |
| Fcsp3 | 0.625 |
| Logs | -0.747 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.25 |
| Compound Name | (2S,3R,4R)-3-ethenyl-4-(2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 374.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.47042040000000046 |
| Inchi | InChI=1S/C16H22O10/c1-2-7-8(3-4-17)9(14(22)23)6-24-15(7)26-16-13(21)12(20)11(19)10(5-18)25-16/h2,4,6-8,10-13,15-16,18-21H,1,3,5H2,(H,22,23)/t7-,8-,10-,11-,12+,13-,15+,16+/m1/s1 |
| Smiles | C=C[C@@H]1[C@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)CC=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amomum Muricarpum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Echinacea Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ephedra Minuta (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Portulaca Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients