Kaempferol 7-(3G-glucosylgentiobioside)
PubChem CID: 44258991
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| Compound Synonyms | Kaempferol 7-(3G-glucosylgentiobioside), Kaempferol 7-O-beta-D-glucopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1-->6)]-glucopyranoside, LMPK12111921 |
|---|---|
| Topological Polar Surface Area | 345.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Inchi Key | UOYDGTLOICLFRN-NBWFVKCCSA-N |
| Rotatable Bond Count | 10.0 |
| Heavy Atom Count | 54.0 |
| Compound Name | Kaempferol 7-(3G-glucosylgentiobioside) |
| Kingdom | Organic compounds |
| Description | Kaempferol 7-(3g-glucosylgentiobioside) is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Thus, kaempferol 7-(3g-glucosylgentiobioside) is considered to be a flavonoid lipid molecule. Kaempferol 7-(3g-glucosylgentiobioside) is soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 7-(3g-glucosylgentiobioside) can be found in chinese mustard, which makes kaempferol 7-(3g-glucosylgentiobioside) a potential biomarker for the consumption of this food product. |
| Exact Mass | 772.206 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 772.206 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 772.7 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 7-[(2S,4S,5R)-3,5-dihydroxy-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Total Atom Stereocenter Count | 15.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Total Bond Stereocenter Count | 0.0 |
| Class | Flavonoids |
| Inchi | InChI=1S/C33H40O21/c34-7-15-19(38)23(42)26(45)31(51-15)48-9-17-21(40)30(54-32-27(46)24(43)20(39)16(8-35)52-32)28(47)33(53-17)49-12-5-13(37)18-14(6-12)50-29(25(44)22(18)41)10-1-3-11(36)4-2-10/h1-6,15-17,19-21,23-24,26-28,30-40,42-47H,7-9H2/t15?,16?,17?,19-,20-,21-,23+,24+,26?,27?,28?,30+,31-,32+,33-/m1/s1 |
| Smiles | C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4C([C@H]([C@@H](C(O4)CO[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)O)O[C@H]6C([C@H]([C@@H](C(O6)CO)O)O)O)O)O)O)O |
| Xlogp | -3.0 |
| Superclass | Phenylpropanoids and polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Subclass | Flavonoid glycosides |
| Taxonomy Direct Parent | Flavonoid-7-O-glycosides |
| Molecular Formula | C33H40O21 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Juncea (Plant) Rel Props:Source_db:fooddb_chem_all