Rutin hydrate
PubChem CID: 45479757
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| Compound Synonyms | Rutin hydrate, 207671-50-9, 190836-14-7, Rutinhydrate, rutin monohydrate, MFCD01319140, MLS002207166, SCHEMBL592315, CHEMBL1883743, CHEBI:232410, Rutin hydrate, >=94% (HPLC), powder, SMR001306743, G12979, 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one xhydrate |
|---|---|
| Topological Polar Surface Area | 267.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | P83916, Q63470, P07237, Q13671, O75496, O94925, Q99700, Q9NUW8 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one, hydrate |
| Prediction Hob | 0.0 |
| Target Id | NPT1356 |
| Molecular Formula | C27H32O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PGHSKTKIQIBATG-ZAAWVBGYSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.742 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.21 |
| Compound Name | Rutin hydrate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 628.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 628.164 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 628.5 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.135814109090912 |
| Inchi | InChI=1S/C27H30O16.H2O/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9, /h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3, 1H2/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-, /m0./s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O.O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
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