2'-O-Glucosylrutin
PubChem CID: 100913778
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| Compound Synonyms | 55696-55-4, 4H-1-Benzopyran-4-one, 3-[(O-6-deoxy-alpha-L-mannopyranosyl-(1-->6)-O-[beta-D-glucopyranosyl-(1-->2)]-beta-D-glucopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-, 2'-O-Glucosylrutin, DTXSID001100251, AKOS040762694, Quercetin 3-O-beta-D-2-glucosyl-rutinoside, 2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one, 3-[(O-6-Deoxy-I+/--L-mannopyranosyl-(1a6)-O-[I(2)-D-glucopyranosyl-(1a2)]-I(2)-D-glucopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 345.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 54.0 |
| Description | Quercetin 3-o-beta-d-2-glucosyl-rutinoside is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Quercetin 3-o-beta-d-2-glucosyl-rutinoside is soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 3-o-beta-d-2-glucosyl-rutinoside can be found in soy bean, which makes quercetin 3-o-beta-d-2-glucosyl-rutinoside a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one |
| Nih Violation | True |
| Class | Isoflavonoids |
| Xlogp | -2.9 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Subclass | Rotenoids |
| Molecular Formula | C33H40O21 |
| Inchi Key | MNMUPTOJETVJCW-WHBTYZLHSA-N |
| Rotatable Bond Count | 9.0 |
| Synonyms | 3',4',5,7-Tetrahydroxy-3-[(2-O-b-D-glucopyranosyl-6-O-a-L-rhamnopyranosyl-b-D-glucopyranosyl)oxy]flavone, 3',4',5,7-Tetrahydroxy-3-[(2-O-β-D-glucopyranosyl-6-O-α-L-rhamnopyranosyl-β-D-glucopyranosyl)oxy]flavone, Quercetin 3-O-b-D-2-glucosyl-rutinoside, Quercetin 3-O-β-D-2-glucosyl-rutinoside |
| Compound Name | 2'-O-Glucosylrutin |
| Kingdom | Organic compounds |
| Exact Mass | 772.206 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 772.206 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 772.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C33H40O21/c1-9-19(39)23(43)26(46)31(49-9)48-8-17-21(41)25(45)30(54-32-27(47)24(44)20(40)16(7-34)51-32)33(52-17)53-29-22(42)18-14(38)5-11(35)6-15(18)50-28(29)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-21,23-27,30-41,43-47H,7-8H2,1H3/t9-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,30+,31+,32-,33-/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[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Rotenones |
- 1. Outgoing r'ship
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