4-O-Methylpinosylvic acid
PubChem CID: 67322417
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| Compound Synonyms | 4-O-Methylpinosylvic acid, SCHEMBL2222203, CHEMBL3596974, CHEBI:174558, DTXSID601312547, 2-Hydroxy-4-methoxy-6-styrylbenzoic acid, NS00097174, 2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoic acid, NCGC00385330-01!2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoic acid, 149697-30-3 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Description | 4-o-methylpinosylvic acid is a member of the class of compounds known as stilbenes. Stilbenes are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. 4-o-methylpinosylvic acid is practically insoluble (in water) and a moderately acidic compound (based on its pKa). 4-o-methylpinosylvic acid can be found in pulses, which makes 4-o-methylpinosylvic acid a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 346.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoic acid |
| Nih Violation | False |
| Class | Stilbenes |
| Xlogp | 3.9 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Molecular Formula | C16H14O4 |
| Inchi Key | PICDNGANOHNCPT-BQYQJAHWSA-N |
| Rotatable Bond Count | 4.0 |
| Synonyms | 4-O-Methylpinosylvate, 2-Hydroxy-4-methoxy-6-styrylbenzoic acid, 2-Hydroxy-4-methoxy-6-(2-phenylethenyl)benzoate, 3-Hydroxy-5-methoxystilbene-2-carboxylate |
| Compound Name | 4-O-Methylpinosylvic acid |
| Kingdom | Organic compounds |
| Exact Mass | 270.089 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 270.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 270.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Inchi | InChI=1S/C16H14O4/c1-20-13-9-12(15(16(18)19)14(17)10-13)8-7-11-5-3-2-4-6-11/h2-10,17H,1H3,(H,18,19)/b8-7+ |
| Smiles | COC1=CC(=C(C(=C1)O)C(=O)O)/C=C/C2=CC=CC=C2 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Stilbenes |
- 1. Outgoing r'ship
FOUND_INto/from Cajanus Cajan (Plant) Rel Props:Source_db:fooddb_chem_all