kaempferol 3-O-beta-D-(6''-O-malonyl)-glucoside
PubChem CID: 14162699
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| Compound Synonyms | UNII-Y21Y84KXUM, Y21Y84KXUM, 81149-02-2, Kaempferol 3-o-beta-D-(6''-o-malonyl)-glucoside, 4H-1-Benzopyran-4-one, 3-((6-O-(2-carboxyacetyl)-beta-D-glucopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-, kaempferol 3-malonylglucoside, 4H-1-Benzopyran-4-one, 3-[[6-O-(2-carboxyacetyl)-beta-D-glucopyranosyl]oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-, DTXSID901287349, Kaempferol 3-O-(6-malonyl-glucoside), Kaempferol 3-O-(6a(2)a(2)-malonylglucoside), Q27294162, KAEMPFEROL 3-O-.BETA.-D-(6''-O-MALONYL)-GLUCOSIDE, 4H-1-BENZOPYRAN-4-ONE, 3-((6-O-(2-CARBOXYACETYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)- |
|---|---|
| Topological Polar Surface Area | 230.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 38.0 |
| Description | Kaempferol 3-o-(6"-malonyl-glucoside) 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. Kaempferol 3-o-(6"-malonyl-glucoside) is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Kaempferol 3-o-(6"-malonyl-glucoside) can be found in endive and lettuce, which makes kaempferol 3-o-(6"-malonyl-glucoside) a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 927.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C24H22O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XEXCLTHHXIWUHO-UJKBSQBPSA-N |
| Fcsp3 | 0.2916666666666667 |
| Logs | -1.385 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.533 |
| Compound Name | kaempferol 3-O-beta-D-(6''-O-malonyl)-glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.101 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 534.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.842520147368423 |
| Inchi | InChI=1S/C24H22O14/c25-10-3-1-9(2-4-10)22-23(19(32)17-12(27)5-11(26)6-13(17)36-22)38-24-21(34)20(33)18(31)14(37-24)8-35-16(30)7-15(28)29/h1-6,14,18,20-21,24-27,31,33-34H,7-8H2,(H,28,29)/t14-,18-,20+,21-,24+/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]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alkanna Cappadocica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angelica Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Artemisia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Atalantia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Buddleja Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Cichorium Endivia (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Crambe Tatarica (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Diospyros Eriantha (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Echium Pininana (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Excoecaria Acerifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Fritillaria Ningguoensis (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Garrya Laurifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Helipterum Gnaphaloides (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Hoffmannia Strigillosa (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Juniperus Rigida (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Laggera Alata (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Lemaireocereus Griseus (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Medinilla Magnifica (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Mesua Ferrea (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Miliusa Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Millettia Erythrocalyx (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Monopteryx Uaucu (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Moringa Oleifera (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Ononis Vaginalis (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Papaver Persicum (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Petteria Ramentacea (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Pteris Semipinnata (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Rapanea Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 31. Outgoing r'ship
FOUND_INto/from Rubus Adenotrichos (Plant) Rel Props:Source_db:cmaup_ingredients - 32. Outgoing r'ship
FOUND_INto/from Salvia Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients - 33. Outgoing r'ship
FOUND_INto/from Scorzonera Pseudodivaricata (Plant) Rel Props:Source_db:cmaup_ingredients - 34. Outgoing r'ship
FOUND_INto/from Senecio Cathcartensis (Plant) Rel Props:Source_db:cmaup_ingredients - 35. Outgoing r'ship
FOUND_INto/from Sequoia Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients - 36. Outgoing r'ship
FOUND_INto/from Syncarpia Hillii (Plant) Rel Props:Source_db:cmaup_ingredients - 37. Outgoing r'ship
FOUND_INto/from Trifolium Strepens (Plant) Rel Props:Source_db:cmaup_ingredients