Luteolin 7-O-(2-apiosyl-6-malonyl)-glucoside
PubChem CID: 102130970
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| Compound Synonyms | Luteolin 7-O-(2-apiosyl-6-malonyl)-glucoside, 3-(((2R,3S,4S,5R,6S)-5-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl)oxy-6-(2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl)oxy-3,4-dihydroxyoxan-2-yl)methoxy)-3-oxopropanoic acid, 3-[[(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid, DTXSID001341568 |
|---|---|
| Topological Polar Surface Area | 289.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 47.0 |
| Description | Luteolin 7-o-(2-apiosyl-6-malonyl)-glucoside 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. Luteolin 7-o-(2-apiosyl-6-malonyl)-glucoside is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Luteolin 7-o-(2-apiosyl-6-malonyl)-glucoside can be found in a number of food items such as italian sweet red pepper, pepper (c. annuum), wild celery, and celery leaves, which makes luteolin 7-o-(2-apiosyl-6-malonyl)-glucoside a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 3-[[(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Is Pains | True |
| Molecular Formula | C29H30O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LPOQROCPKZWCGK-CQRLEKJLSA-N |
| Fcsp3 | 0.4137931034482758 |
| Rotatable Bond Count | 11.0 |
| Compound Name | Luteolin 7-O-(2-apiosyl-6-malonyl)-glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 666.143 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 666.143 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 666.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3707690936170245 |
| Inchi | InChI=1S/C29H30O18/c30-9-29(41)10-43-28(26(29)40)47-25-24(39)23(38)19(8-42-21(37)7-20(35)36)46-27(25)44-12-4-15(33)22-16(34)6-17(45-18(22)5-12)11-1-2-13(31)14(32)3-11/h1-6,19,23-28,30-33,38-41H,7-10H2,(H,35,36)/t19-,23-,24+,25-,26+,27-,28+,29-/m1/s1 |
| Smiles | C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)COC(=O)CC(=O)O)O)O)O)(CO)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients