4H-1-Benzopyran-4-one, 3-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-7-(beta-D-glucopyranosyloxy)-2-(3-(beta-D-glucopyranosyloxy)-4-hydroxyphenyl)-5-hydroxy-
PubChem CID: 74978176
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| Compound Synonyms | 75213-00-2, 4H-1-Benzopyran-4-one, 3-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-7-(beta-D-glucopyranosyloxy)-2-(3-(beta-D-glucopyranosyloxy)-4-hydroxyphenyl)-5-hydroxy-, 4H-1-Benzopyran-4-one, 3-[[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-7-(beta-D-glucopyranosyloxy)-2-[3-(beta-D-glucopyranosyloxy)-4-hydroxyphenyl]-5-hydroxy-, DTXSID001099365, Quercetin 3-rutinoside 3',7-diglucoside, 4H-1-Benzopyran-4-one, 3-[[6-O-(6-deoxy-I+/--L-mannopyranosyl)-I(2)-D-glucopyranosyl]oxy]-7-(I(2)-D-glucopyranosyloxy)-2-[3-(I(2)-D-glucopyranosyloxy)-4-hydroxyphenyl]-5-hydroxy- |
|---|---|
| Topological Polar Surface Area | 424.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Inchi Key | OMIUWTZERGHBER-UHFFFAOYSA-N |
| Rotatable Bond Count | 12.0 |
| Synonyms | Quercetin 3-rutinoside 3',7-diglucoside, Quercetin 3-rutinoside-7,3'-diglucoside, Rutin 3',7-di-O-b-D-glucopyranoside |
| Heavy Atom Count | 65.0 |
| Compound Name | 4H-1-Benzopyran-4-one, 3-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-7-(beta-D-glucopyranosyloxy)-2-(3-(beta-D-glucopyranosyloxy)-4-hydroxyphenyl)-5-hydroxy- |
| Description | Isolated from Prunus subspecies Quercetin 3-rutinoside 3',7-diglucoside is found in fruits, sweet cherry, and sour cherry. |
| Exact Mass | 934.259 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 934.259 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1630.0 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 934.8 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C39H50O26/c1-10-21(44)26(49)30(53)36(58-10)57-9-19-24(47)29(52)33(56)39(64-19)65-35-25(48)20-14(43)5-12(59-37-31(54)27(50)22(45)17(7-40)62-37)6-16(20)60-34(35)11-2-3-13(42)15(4-11)61-38-32(55)28(51)23(46)18(8-41)63-38/h2-6,10,17-19,21-24,26-33,36-47,49-56H,7-9H2,1H3 |
| Smiles | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC(=C(C=C6)O)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)O)O |
| Xlogp | -4.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C39H50O26 |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Avium (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Prunus Cerasus (Plant) Rel Props:Source_db:fooddb_chem_all