Luteolin 7-O-(6''-O-malonyl)-beta-D-diglucoside
PubChem CID: 157010043
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| Compound Synonyms | Luteolin 7-O-(6''-O-malonyl)-beta-D-diglucoside |
|---|---|
| Topological Polar Surface Area | 309.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Inchi Key | VFPKOWDGODJQLU-QSIQYLALSA-N |
| Rotatable Bond Count | 11.0 |
| Heavy Atom Count | 49.0 |
| Compound Name | Luteolin 7-O-(6''-O-malonyl)-beta-D-diglucoside |
| Description | Luteolin 7-o-(6''-o-malonyl)-beta-d-diglucoside is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Luteolin 7-o-(6''-o-malonyl)-beta-d-diglucoside can be found in carrot and wild carrot, which makes luteolin 7-o-(6''-o-malonyl)-beta-d-diglucoside a potential biomarker for the consumption of these food products. |
| Exact Mass | 696.154 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 696.154 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 696.6 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 3-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C30H32O19/c31-12-2-1-10(3-13(12)32)16-6-15(34)22-14(33)4-11(5-17(22)47-16)46-30-28(43)26(41)24(39)19(49-30)9-45-29-27(42)25(40)23(38)18(48-29)8-44-21(37)7-20(35)36/h1-6,18-19,23-33,38-43H,7-9H2,(H,35,36)/t18-,19-,23-,24-,25+,26+,27-,28-,29-,30-/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)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O)O)O)O)O)O)O |
| Xlogp | -1.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H32O19 |
- 1. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:fooddb_chem_all