(4R)-4-[[3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-5-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-one
PubChem CID: 157009833
Connections displayed (default: 10).
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| Topological Polar Surface Area | 155.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | VATSUWAZXUGJHK-ZVNSVDPLSA-N |
| Rotatable Bond Count | 11.0 |
| Heavy Atom Count | 40.0 |
| Compound Name | (4R)-4-[[3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-5-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-one |
| Description | Isolappaol c is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Isolappaol c can be found in burdock, which makes isolappaol c a potential biomarker for the consumption of this food product. |
| Exact Mass | 554.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 554.215 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 796.0 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 554.6 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4R)-4-[[3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-5-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-one |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C30H34O10/c1-37-26-11-16(4-6-22(26)32)10-25-20(24(34)15-40-25)9-17-8-19(30(36)28(12-17)39-3)21(14-31)29(35)18-5-7-23(33)27(13-18)38-2/h4-8,11-13,20-21,25,29,31-33,35-36H,9-10,14-15H2,1-3H3/t20-,21?,25?,29?/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)C(CO)C(C2=CC(=C(C=C2)O)OC)O)C[C@@H]3C(OCC3=O)CC4=CC(=C(C=C4)O)OC |
| Xlogp | 2.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H34O10 |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:fooddb_chem_all