sodium
PubChem CID: 23689887
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| Compound Synonyms | CHEMBL487593 |
|---|---|
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 722.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | sodium, [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxan-3-yl] sulfate |
| Prediction Hob | 0.0 |
| Molecular Formula | C20H21NaO11S |
| Prediction Swissadme | 0.0 |
| Inchi Key | HLKGCVMSJHAIRI-DQYPSGOSSA-M |
| Fcsp3 | 0.3 |
| Logs | -0.75 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.04 |
| Compound Name | sodium, [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxan-3-yl] sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.07 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.07 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 492.4 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C20H22O11S.Na/c21-10-16-17(24)18(25)19(31-32(26,27)28)20(30-16)29-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11, /h1-9,16-25H,10H2,(H,26,27,28), /q, +1/p-1/b2-1-, /t16-,17-,18+,19-,20-, /m1./s1 |
| Smiles | C1=CC(=CC=C1/C=C\C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OS(=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