Brevifolincarboxylic acid 9-sulfate
PubChem CID: 131751176
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| Compound Synonyms | Brevifolincarboxylic acid 9-sulfate, CHEBI:191838, Brevifolin carboxylic acid-10-monosulfate, Brevifolin carboxylic acid-10-monosulphate, 7,8-dihydroxy-3,5-dioxo-9-sulooxy-1,2-dihydrocyclopenta[c]isochromene-1-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 193.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Description | Constituent of Punica granatum (pomegranate). Brevifolincarboxylic acid 9-sulfate is found in fruits and pomegranate. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 776.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309 |
| Iupac Name | 7,8-dihydroxy-3,5-dioxo-9-sulfooxy-1,2-dihydrocyclopenta[c]isochromene-1-carboxylic acid |
| Nih Violation | False |
| Class | Isocoumarins and derivatives |
| Xlogp | -1.0 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Molecular Formula | C13H8O11S |
| Inchi Key | FOTVSXFSPLKLQZ-UHFFFAOYSA-N |
| Rotatable Bond Count | 3.0 |
| Synonyms | Brevifolin carboxylic acid-10-monosulfate, Brevifolin carboxylic acid-10-monosulphate, Brevifolincarboxylic acid 9-sulfate, Brevifolincarboxylate 9-sulfate, Brevifolincarboxylate 9-sulphate, Brevifolincarboxylic acid 9-sulfuric acid, Brevifolincarboxylic acid 9-sulphuric acid, 7,8-Dihydroxy-3,5-dioxo-9-(sulfooxy)-1H,2H,3H,5H-cyclopenta[c]isochromene-1-carboxylate, 7,8-Dihydroxy-3,5-dioxo-9-(sulphooxy)-1H,2H,3H,5H-cyclopenta[c]isochromene-1-carboxylate, 7,8-Dihydroxy-3,5-dioxo-9-(sulphooxy)-1H,2H,3H,5H-cyclopenta[c]isochromene-1-carboxylic acid |
| Compound Name | Brevifolincarboxylic acid 9-sulfate |
| Kingdom | Organic compounds |
| Exact Mass | 371.979 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 371.979 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 372.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C13H8O11S/c14-5-2-4-8(11(9(5)16)24-25(20,21)22)7-3(12(17)18)1-6(15)10(7)23-13(4)19/h2-3,14,16H,1H2,(H,17,18)(H,20,21,22) |
| Smiles | C1C(C2=C(C1=O)OC(=O)C3=CC(=C(C(=C32)OS(=O)(=O)O)O)O)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Isocoumarins and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:fooddb_chem_all