potassium
PubChem CID: 23702102
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| Compound Synonyms | CHEMBL488192 |
|---|---|
| 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 | potassium, [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl sulfate |
| Prediction Hob | 0.0 |
| Molecular Formula | C20H21KO11S |
| Prediction Swissadme | 0.0 |
| Inchi Key | VBTWWAIXIHSBJW-QJCKGOHYSA-M |
| Fcsp3 | 0.3 |
| Logs | -4.059 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.3 |
| Compound Name | potassium, [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.044 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.044 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 508.5 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C20H22O11S.K/c21-13-5-3-11(4-6-13)1-2-12-7-14(22)9-15(8-12)30-20-19(25)18(24)17(23)16(31-20)10-29-32(26,27)28, /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)COS(=O)(=O)[O-])O)O)O)O)O.[K+] |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygonum Cuspidatum (Plant) Rel Props:Source_db:cmaup_ingredients