sodium
PubChem CID: 46905045
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| Compound Synonyms | CHEMBL1162979 |
|---|---|
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 721.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | sodium, [(2S,3S,4R,5R,6R)-3,5-dihydroxy-2-[[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenyl]methyl]-6-(hydroxymethyl)oxan-4-yl] sulfate |
| Prediction Hob | 1.0 |
| Molecular Formula | C21H23NaO10S |
| Prediction Swissadme | 0.0 |
| Inchi Key | JDTPOHORKHEWRL-RTCSEBDYSA-M |
| Fcsp3 | 0.3333333333333333 |
| Logs | -0.542 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.059 |
| Compound Name | sodium, [(2S,3S,4R,5R,6R)-3,5-dihydroxy-2-[[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenyl]methyl]-6-(hydroxymethyl)oxan-4-yl] sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.091 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.091 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 490.5 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C21H24O10S.Na/c22-11-18-20(26)21(31-32(27,28)29)19(25)17(30-18)10-14-7-13(8-16(24)9-14)2-1-12-3-5-15(23)6-4-12, /h1-9,17-26H,10-11H2,(H,27,28,29), /q, +1/p-1/b2-1-, /t17-,18+,19-,20+,21+, /m0./s1 |
| Smiles | C1=CC(=CC=C1/C=C\C2=CC(=CC(=C2)C[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)OS(=O)(=O)[O-])O)O)O.[Na+] |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygonum Cuspidatum (Plant) Rel Props:Source_db:cmaup_ingredients