(3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 76311998
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| Compound Synonyms | CHEMBL3139806 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 202.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Inchi Key | XENHPQQLDPAYIJ-UNVSAEOCSA-O |
| Fcsp3 | 0.2857142857142857 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Compound Name | (3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 465.103 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 465.103 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 641.0 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 465.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -1.4593872787878794 |
| Inchi | InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17+,18+,19-,21?/m1/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C21H21O12+ |
- 1. Outgoing r'ship
FOUND_INto/from Rhodomyrtus Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients