Rutin trihydrate
PubChem CID: 16218542
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| Compound Synonyms | Rutin trihydrate, 250249-75-3, Rutoside trihydrate, Rutin hydrate, 207671-50-9, Rutoside trihydrate [EP], Rutin (hydrate), Rutin (trihydrate), Quercetin-3-rutinoside trihydrate, RF4N03853G, DTXSID50179735, RUTOSIDE TRIHYDRATE [WHO-DD], 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 trihydrate, 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, trihydrate, Rutin hydrate (JAN), RUTOSIDE TRIHYDRATE [EP MONOGRAPH], RUTIN HYDRATE [JAN], 4H-1-Benzopyran-4-one, 3-((6-O-(6-deoxy-alpha-l-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-, trihydrate, 4H-1-BENZOPYRAN-4-ONE, 3-((6-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-, TRIHYDRATE, RUTOSIDE TRIHYDRATE (EP MONOGRAPH), UNII-RF4N03853G, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-((2S,4R,5S)-3,4,5-trihydroxy-6-(((2R,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)oxan-2-yl)oxychromen-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,4R,5S)-3,4,5-trihydroxy-6-[[(2R,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one, Rutin (trihydrate) (Standard), (+)-Rutin trihydrate, 95%, DTXCID10102226, NLLBWFFSGHKUSY-JPRRWYCFSA-N, HY-W013075R, Rutin trihydrate, >=90% (HPLC), Rutin trihydrate, analytical standard, AKOS025310161, CS-W013791, GS-3606, HY-W013075, OR03679, DA-77592, DA-77593, D00190, D96045, Rutin trihydrate 1000 microg/mL in Acetonitrile, Q27288087, Rutin trihydrate, primary pharmaceutical reference standard, Rutin hydrate (Rutoside hydrate, Quercetin 3-O-rutinoside hydrate), Rutoside trihydrate, European Pharmacopoeia (EP) Reference Standard, Rutin trihydrate, United States Pharmacopeia (USP) Reference Standard, 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-, 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-onetrihydrate, 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]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one trihydrate, 684-230-2, Quercetin-3-rutinoside hydrate, 3-[[6-O-(6-Deoxy-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4H-1 -benzopyran-4-one, Vitamin P hydrate, (+)-Rutin trihydrate |
|---|---|
| Topological Polar Surface Area | 269.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| 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, trihydrate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Is Pains | True |
| Molecular Formula | C27H36O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NLLBWFFSGHKUSY-JPRRWYCFSA-N |
| Fcsp3 | 0.4444444444444444 |
| Rotatable Bond Count | 6.0 |
| Compound Name | Rutin trihydrate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 664.185 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 664.185 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 664.6 |
| Covalent Unit Count | 4.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.749000504347829 |
| Inchi | InChI=1S/C27H30O16.3H2O/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, 3*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.O.O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients