potassium
PubChem CID: 44575679
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| Compound Synonyms | CHEMBL447613 |
|---|---|
| Topological Polar Surface Area | 374.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1620.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | potassium, sodium, (2R)-2-[(1R)-3-[(1R)-1-carboxylato-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-1-(3,4-dihydroxyphenyl)-6-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydronaphthalene-2-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoate |
| Prediction Hob | 0.0 |
| Molecular Formula | C42H38KNaO21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FKGADXLCCJYOLT-QZDWXOJISA-L |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.061 |
| Rotatable Bond Count | 14.0 |
| Logd | -1.057 |
| Compound Name | potassium, sodium, (2R)-2-[(1R)-3-[(1R)-1-carboxylato-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-1-(3,4-dihydroxyphenyl)-6-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydronaphthalene-2-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 940.144 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 940.144 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 940.8 |
| Covalent Unit Count | 3.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C42H40O21.K.Na/c43-15-32-35(51)36(52)37(53)42(63-32)62-29-14-20-19(13-28(29)50)11-21(40(58)60-30(38(54)55)9-16-1-4-22(44)25(47)7-16)34(33(20)18-3-6-24(46)27(49)12-18)41(59)61-31(39(56)57)10-17-2-5-23(45)26(48)8-17, , /h1-8,11-14,30-37,42-53H,9-10,15H2,(H,54,55)(H,56,57), , /q, 2*+1/p-2/t30-,31-,32-,33-,34?,35-,36+,37-,42-, , /m1../s1 |
| Smiles | C1=CC(=C(C=C1C[C@H](C(=O)[O-])OC(=O)C2[C@@H](C3=CC(=C(C=C3C=C2C(=O)O[C@H](CC4=CC(=C(C=C4)O)O)C(=O)[O-])O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC(=C(C=C6)O)O)O)O.[Na+].[K+] |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all