Luteolin 7-O-(6''-malonylglucoside)
PubChem CID: 5281669
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| Compound Synonyms | Luteolin 7-O-(6''-malonylglucoside), 98767-38-5, luteolin 7-O-(6-O-malonyl-beta-D-glucoside), 3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid, luteolin 7-O-(6-malonyl-beta-D-glucoside), luteolin 7-O-beta-D-(6''-O-malonyl) glucopyranoside, 2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside, Luteolin 7-malonylglucoside, CHEBI:6579, CHEMBL5416249, DTXSID80415173, Q27107251 |
|---|---|
| Topological Polar Surface Area | 230.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 38.0 |
| Description | Luteolin 7-malonylglucoside, also known as luteolin 7-O-B-D-(6''-O-malonyl) glucopyranoside, 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-malonylglucoside is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Luteolin 7-malonylglucoside can be found in celery leaves, globe artichoke, and wild celery, which makes luteolin 7-malonylglucoside a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 922.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C24H22O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RNDGJCZQVKFBPI-ASDZUOGYSA-N |
| Fcsp3 | 0.2916666666666667 |
| Logs | -4.118 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.021 |
| Synonyms | Luteolin 7-malonylglucoside, Luteolin 7-O-malonyl-glucoside |
| Compound Name | Luteolin 7-O-(6''-malonylglucoside) |
| 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 | -2.5842201473684225 |
| Inchi | InChI=1S/C24H22O14/c25-11-2-1-9(3-12(11)26)15-6-14(28)20-13(27)4-10(5-16(20)37-15)36-24-23(34)22(33)21(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,21-27,32-34H,7-8H2,(H,29,30)/t17-,21-,22+,23-,24-/m1/s1 |
| Smiles | C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ficus Benjamina (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Pometia Ridleyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all