4-O-Methylglucuronic acid
PubChem CID: 151010
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| Compound Synonyms | 4-O-Methylglucuronic acid, 4-O-methyl-D-glucuronic acid, 2463-49-2, 4120-73-4, (2S,3S,4R,5R)-2,4,5-trihydroxy-3-methoxy-6-oxohexanoic acid, MeGlcA, 4-O-Methylhexuronic acid, SCHEMBL76123, Glucuronic acid, 4-O-methyl-, DTXSID90947556, MM46686, DB-263230, CS-0159798, rel-(2S,3S,4R,5R)-2,4,5-Trihydroxy-3-methoxy-6-oxohexanoic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Monosaccharides |
| Deep Smiles | O=C[C@@H][C@H][C@@H][C@@H]C=O)O))O))OC)))O))O |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Organooxygen compounds |
| Description | 4-o-methylglucuronic acid belongs to glucuronic acid derivatives class of compounds. Those are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid. 4-o-methylglucuronic acid is soluble (in water) and a weakly acidic compound (based on its pKa). 4-o-methylglucuronic acid can be found in cashew nut and european plum, which makes 4-o-methylglucuronic acid a potential biomarker for the consumption of these food products. |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 204.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3S,4R,5R)-2,4,5-trihydroxy-3-methoxy-6-oxohexanoic acid |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -2.0 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H12O7 |
| Inchi Key | QGGOCWIJGWDKHC-FSIIMWSLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 4-O-Methylglucuronate, 4-O-Methylglucuronic acid, (D)-isomer, 4-O-Methylglucuronic acid, 4-0-methyl glucuronic acid, 4-o-methyl-d-glucuronic acid, 4-o-methyl-glucuronic-acid, 4-o-methylglucuronic acid, glucuronic acid, 4-o-methyl |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)O, CC=O, CO, COC |
| Compound Name | 4-O-Methylglucuronic acid |
| Kingdom | Organic compounds |
| Exact Mass | 208.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.058 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 208.17 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H12O7/c1-14-6(5(11)7(12)13)4(10)3(9)2-8/h2-6,9-11H,1H3,(H,12,13)/t3-,4+,5-,6-/m0/s1 |
| Smiles | CO[C@@H]([C@@H]([C@H](C=O)O)O)[C@@H](C(=O)O)O |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Glucuronic acid derivatives |
| Np Classifier Superclass | Saccharides |
- 1. Outgoing r'ship
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FOUND_INto/from Anacardium Occidentale (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Castanea Sativa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18646856 - 5. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Reference:ISBN:9788185042145 - 6. Outgoing r'ship
FOUND_INto/from Commiphora Myrrha (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 7. Outgoing r'ship
FOUND_INto/from Manilkara Zapota (Plant) Rel Props:Reference:ISBN:9788172361150 - 8. Outgoing r'ship
FOUND_INto/from Plantago Ovata (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 9. Outgoing r'ship
FOUND_INto/from Prunus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all - 10. Outgoing r'ship
FOUND_INto/from Ricinus Communis (Plant) Rel Props:Reference:ISBN:9788171360536 - 11. Outgoing r'ship
FOUND_INto/from Sansevieria Trifasciata (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 12. Outgoing r'ship
FOUND_INto/from Sclerocarya Birrea (Plant) Rel Props:Reference:ISBN:9788172363093