7-Oxomatairesinol
PubChem CID: 157009746
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| Compound Synonyms | 7-Oxomatairesinol, (4R)-3-(4-hydroxy-3-methoxybenzoyl)-4-((4-hydroxy-3-methoxyphenyl)methyl)oxolan-2-one, (4R)-3-(4-hydroxy-3-methoxybenzoyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one, DTXSID901341846 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Description | 7-oxomatairesinol is a member of the class of compounds known as dibenzylbutyrolactone lignans. Dibenzylbutyrolactone lignans are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety. 7-oxomatairesinol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 7-oxomatairesinol can be found in sesame, which makes 7-oxomatairesinol a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 536.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4R)-3-(4-hydroxy-3-methoxybenzoyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Is Pains | False |
| Molecular Formula | C20H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IHQUAAXBXPJDEX-FVRDMJKUSA-N |
| Fcsp3 | 0.3 |
| Rotatable Bond Count | 6.0 |
| Compound Name | 7-Oxomatairesinol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 372.121 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 372.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 372.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8960014888888894 |
| Inchi | InChI=1S/C20H20O7/c1-25-16-8-11(3-5-14(16)21)7-13-10-27-20(24)18(13)19(23)12-4-6-15(22)17(9-12)26-2/h3-6,8-9,13,18,21-22H,7,10H2,1-2H3/t13-,18?/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)C[C@H]2COC(=O)C2C(=O)C3=CC(=C(C=C3)O)OC)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients