Kaempferol 3-O-sophoroside 7-O-glucuronide
PubChem CID: 101920703
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| Compound Synonyms | DTXSID101101476, Kaempferol 3-O-sophoroside 7-O-glucuronide, 140163-56-0, 3-[(2-O-I(2)-D-Glucopyranosyl-I(2)-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl I(2)-D-glucopyranosiduronic acid |
|---|---|
| Topological Polar Surface Area | 362.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 55.0 |
| Description | Kaempferol 3-o-sophoroside 7-o-glucuronide is a member of the class of compounds known as flavonoid-7-o-glucuronides. Flavonoid-7-o-glucuronides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. Kaempferol 3-o-sophoroside 7-o-glucuronide is soluble (in water) and a moderately acidic compound (based on its pKa). Kaempferol 3-o-sophoroside 7-o-glucuronide can be found in garden onion, which makes kaempferol 3-o-sophoroside 7-o-glucuronide a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2S,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Nih Violation | True |
| Class | Flavonoids |
| Xlogp | -2.4 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C33H38O22 |
| Inchi Key | BMGVSLWMOUPXTF-MYTTYURUSA-N |
| Rotatable Bond Count | 10.0 |
| Synonyms | (2S,3S,4S,5R,6S)-6-[(3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate |
| Compound Name | Kaempferol 3-O-sophoroside 7-O-glucuronide |
| Kingdom | Organic compounds |
| Exact Mass | 786.185 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 786.185 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 786.6 |
| 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/C33H38O22/c34-7-14-17(38)20(41)24(45)32(51-14)55-29-22(43)18(39)15(8-35)52-33(29)53-27-19(40)16-12(37)5-11(6-13(16)50-26(27)9-1-3-10(36)4-2-9)49-31-25(46)21(42)23(44)28(54-31)30(47)48/h1-6,14-15,17-18,20-25,28-29,31-39,41-46H,7-8H2,(H,47,48)/t14-,15-,17-,18-,20+,21+,22+,23+,24-,25-,28+,29-,31-,32+,33+/m1/s1 |
| Smiles | C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Flavonoid-7-O-glucuronides |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:fooddb_chem_all