2-trans-O-Feruloylglucaric acid
PubChem CID: 157009906
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| Compound Synonyms | 2-trans-O-Feruloylglucaric acid |
|---|---|
| Topological Polar Surface Area | 191.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Inchi Key | JZRAOXRUPYISEN-GLJYKRHASA-N |
| Rotatable Bond Count | 10.0 |
| Heavy Atom Count | 27.0 |
| Compound Name | 2-trans-O-Feruloylglucaric acid |
| Description | 2-trans-o-feruloylglucaric 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. 2-trans-o-feruloylglucaric acid is slightly soluble (in water) and a moderately acidic compound (based on its pKa). 2-trans-o-feruloylglucaric acid can be found in sweet orange, which makes 2-trans-o-feruloylglucaric acid a potential biomarker for the consumption of this food product. |
| Exact Mass | 386.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.085 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 561.0 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 386.31 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3S,4S,5R)-2,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyhexanedioic acid |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C16H18O11/c1-26-9-6-7(2-4-8(9)17)3-5-10(18)27-14(16(24)25)12(20)11(19)13(21)15(22)23/h2-6,11-14,17,19-21H,1H3,(H,22,23)(H,24,25)/b5-3+/t11-,12-,13-,14+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)C(=O)O)O |
| Xlogp | -0.8 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C16H18O11 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all