3-[[6-[5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
PubChem CID: 74977620
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 239.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Inchi Key | QCPKSTMYFZPGOX-UHFFFAOYSA-N |
| Rotatable Bond Count | 9.0 |
| Synonyms | Isorhamnetin 3-(6-malonylglucoside), Isorhamnetin 3-O-(6-O-malonyl-b-D-glucopyranoside) |
| Heavy Atom Count | 40.0 |
| Compound Name | 3-[[6-[5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| Description | Isolated from Pyrus communis (pear). Isorhamnetin 3-(6''-malonylglucoside) is found in pomes and pear. |
| Exact Mass | 564.112 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.112 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 983.0 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 564.4 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[[6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C25H24O15/c1-36-13-4-9(2-3-11(13)27)23-24(20(33)18-12(28)5-10(26)6-14(18)38-23)40-25-22(35)21(34)19(32)15(39-25)8-37-17(31)7-16(29)30/h2-6,15,19,21-22,25-28,32,34-35H,7-8H2,1H3,(H,29,30) |
| Smiles | COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O |
| Xlogp | 0.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C25H24O15 |
- 1. Outgoing r'ship
FOUND_INto/from Pyrus Communis (Plant) Rel Props:Source_db:fooddb_chem_all