Kaempferol 3-gluco-xyloside
PubChem CID: 101773473
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| Compound Synonyms | Kaempferol 3-gluco-xyloside |
|---|---|
| Topological Polar Surface Area | 245.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 41.0 |
| Description | Kaempferol 3-gluco-xyloside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-gluco-xyloside can be found in blackcurrant, which makes kaempferol 3-gluco-xyloside a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 953.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Nih Violation | False |
| Class | Flavonoids |
| Xlogp | -0.8 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C26H28O15 |
| Inchi Key | ZCSGYFZGLZYNDP-MNMCUWBGSA-N |
| Rotatable Bond Count | 7.0 |
| Synonyms | 2-(4-Hydroxyphenyl)-3-[5-O-(b-D-glucopyranosyl)-b-D-xylofuranosyloxy]-5,7-dihydroxy-4H-1-benzopyran-4-one, 2-(4-Hydroxyphenyl)-3-[5-O-(β-D-glucopyranosyl)-β-D-xylofuranosyloxy]-5,7-dihydroxy-4H-1-benzopyran-4-one |
| Compound Name | Kaempferol 3-gluco-xyloside |
| Kingdom | Organic compounds |
| Exact Mass | 580.143 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 580.143 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 580.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C26H28O15/c27-7-14-17(31)20(34)22(36)25(39-14)37-8-15-18(32)21(35)26(40-15)41-24-19(33)16-12(30)5-11(29)6-13(16)38-23(24)9-1-3-10(28)4-2-9/h1-6,14-15,17-18,20-22,25-32,34-36H,7-8H2/t14-,15-,17-,18+,20+,21-,22-,25-,26+/m1/s1 |
| Smiles | C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Flavonoid-3-O-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Ribes Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all