Benzoaric acid dihydrate 97%

Chemical Information
Ellagic acid is an organic heterotetracyclic compound resulting from the formal dimerisation of gallic acid by oxidative aromatic coupling with intramolecular lactonisation of both carboxylic acid groups of the resulting biaryl. It is found in many fruits and vegetables, including raspberries, strawberries, cranberries, and pomegranates. It has a role as an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor, a geroprotector, an antioxidant, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an EC 1.14.18.1 (tyrosinase) inhibitor, a food additive, an EC 2.5.1.18 (glutathione transferase) inhibitor, a plant metabolite, a fungal metabolite, an EC 2.3.1.5 (arylamine N-acetyltransferase) inhibitor, an EC 2.4.1.1 (glycogen phosphorylase) inhibitor, an EC 2.7.1.127 (inositol-trisphosphate 3-kinase) inhibitor, an EC 2.7.1.151 (inositol-polyphosphate multikinase) inhibitor, an EC 2.7.4.6 (nucleoside-diphosphate kinase) inhibitor and a skin lightening agent. It is a lactone, a polyphenol, a member of catechols, an organic heterotetracyclic compound and a cyclic ketone. It is functionally related to a gallic acid. It is a conjugate acid of an ellagic acid(2-).
| CAS Number | 476-66-4 |
| PubChem CID | 5281855 |
| IUPAC Name | 6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione |
| Molecular Formula | C14H6O8 |
| Molecular Weight | 302.19 |
| XLogP | 1.1 |
| Topological Polar Surface Area | 134 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 0 |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Complexity | 475 |
| Property | Value |
|---|---|
| Molecular Weight | 302.19 |
| XLogP3 | 1.1 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 0 |
| Exact Mass | 302.00626715 |
| Monoisotopic Mass | 302.00626715 |
| Topological Polar Surface Area | 134 Ų |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Complexity | 475 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
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