Kaempferol 3-sophoroside 7-glucuronide
PubChem CID: 74978019
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| Compound Synonyms | Kaempferol 3-sophoroside 7-glucuronide, CHEBI:191834, 3-[(2-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid, 6-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[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 |
|---|---|
| Topological Polar Surface Area | 362.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 55.0 |
| Description | Isolated from alliums including onion (Allium cepa) epidermis. Kaempferol 3-sophoroside 7-glucuronide is found in garden onion and onion-family vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[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-UHFFFAOYSA-N |
| Rotatable Bond Count | 10.0 |
| Synonyms | 3-[(2-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid, Kaempferol 3-sophoroside 7-glucuronide, Kaempferol 3-sophoroside-7-glucuronide, 6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[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-sophoroside 7-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) |
| Smiles | C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(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