3-[[(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
PubChem CID: 145864962
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| Topological Polar Surface Area | 230.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 38.0 |
| Description | Apigenin 7-(6''-malonylglucoside) 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. Apigenin 7-(6''-malonylglucoside) is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Apigenin 7-(6''-malonylglucoside) can be found in german camomile, lupine, and parsley, which makes apigenin 7-(6''-malonylglucoside) a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 927.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-[[(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| Nih Violation | False |
| Class | Flavonoids |
| Xlogp | 0.4 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C24H22O14 |
| Inchi Key | FIVFPODHFQLHTO-ZQIGZIPLSA-N |
| Rotatable Bond Count | 8.0 |
| Synonyms | 7-MAG, Apigenin 7-O-(6-malonyl-beta-D-glucoside), Apigenin 7-O-(6-O-malonylglucoside), Apigenin-7-(6''-malonyl-glucoside), Malonyl Apigenin 7-o-glucoside, 3-{[(2R,3S,4S,5R,6S)-6-{[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoate |
| Compound Name | 3-[[(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| Kingdom | Organic compounds |
| Exact Mass | 534.101 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| 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 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C24H22O14/c25-10-3-1-9(2-4-10)23-21(33)19(31)17-12(26)5-11(6-13(17)37-23)36-24-22(34)20(32)18(30)14(38-24)8-35-16(29)7-15(27)28/h1-6,14,18,20,22,24-26,30,32-34H,7-8H2,(H,27,28)/t14-,18-,20+,22-,24-/m1/s1 |
| Smiles | C1=CC(=CC=C1C2=C(C(=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 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Flavonoid O-glucuronides |
- 1. Outgoing r'ship
FOUND_INto/from Chamomilla Recutita (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Source_db:fooddb_chem_all