[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[(3S,6E)-8-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
PubChem CID: 11123230
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| Topological Polar Surface Area | 171.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 613.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[(3S,6E)-8-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate |
| Prediction Hob | 1.0 |
| Xlogp | -0.5 |
| Molecular Formula | C16H28O10S |
| Prediction Swissadme | 0.0 |
| Inchi Key | JYKCHVBKAYMQBC-AYSIWPMQSA-N |
| Fcsp3 | 0.75 |
| Logs | -2.909 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.322 |
| Compound Name | [(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[(3S,6E)-8-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.14 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.14 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 412.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.4159838000000007 |
| Inchi | InChI=1S/C16H28O10S/c1-4-16(3,7-5-6-10(2)8-17)25-15-13(20)14(26-27(21,22)23)12(19)11(9-18)24-15/h4,6,11-15,17-20H,1,5,7-9H2,2-3H3,(H,21,22,23)/b10-6+/t11-,12-,13-,14+,15+,16-/m1/s1 |
| Smiles | C/C(=C\CC[C@@](C)(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)/CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Source_db:cmaup_ingredients